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BSE-PES/Data/diatomics/N2/DZ/n2_n2-25.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:26:03 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.500
*******************************************************************
*********** 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 1.25000000 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 1.2500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000
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: 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.253938 0.000000 1.000000 0.000000
IC 12.253938 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 41242.17 MHz ( 1.375691 cm-1)
@ Nuclear repulsion energy : 19.600000000000 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
-15.678883 -1.278400 -0.515244
Huckel EHT eigenvalues for symmetry : 2
-0.611212
Huckel EHT eigenvalues for symmetry : 3
-0.611212
Huckel EHT eigenvalues for symmetry : 5
-15.679149 -0.838869 -0.287055
Huckel EHT eigenvalues for symmetry : 6
-0.406188
Huckel EHT eigenvalues for symmetry : 7
-0.406188
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:26:03 2019
Host name : nazare020.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.641744213 2.02D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.015069
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.821419795 2.69D-01 -1.80D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008526
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.826242663 6.53D-02 -4.82D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011197
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.826598875 1.29D-02 -3.56D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010626
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.826614005 1.69D-03 -1.51D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010705
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.826614271 1.55D-04 -2.67D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010691
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.826614273 2.22D-05 -2.26D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010692
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.826614273 1.78D-06 -5.47D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010691
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.826614273 1.86D-07 -3.13D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.826614273492 1.86D-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 -15.75064527 -1.32102558 -0.60087073 0.84793140 0.90588973
1.83554902 2.48281012 3.77257333
2 B3u -0.52874709 0.91442687 1.72398424
3 B2u -0.52874709 0.91442687 1.72398424
4 B1g 1.83554902
5 B1u -15.74938532 -0.84173407 0.45622165 0.89170737 1.39067156
2.16776686 3.05905611 4.08106884
6 B2g 0.07249055 1.01448135 2.73966836
7 B3g 0.07249055 1.01448135 2.73966836
8 Au 2.16776686
E(LUMO) : 0.07249055 au (symmetry 6)
- E(HOMO) : -0.52874709 au (symmetry 3)
------------------------------------------
gap : 0.60123764 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.026 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.826614273492
@ Nuclear repulsion: 19.600000000000
@ Electronic energy: -128.426614273492
@ Final gradient norm: 0.000000186167
Date and time (Linux) : Wed Oct 9 08:26:03 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0013 -0.0083 0.4258 0.0085 0.0000 0.2000
2 N :s 0.0013 0.6654 0.2060 1.7793 -0.0726 0.0000 0.7279
3 N :s 0.0009 -0.1386 0.1683 -2.1946 0.3090 -0.0000 -0.7672
4 N :pz -0.0017 -0.2383 0.6742 0.0596 -0.8654 -0.0000 -0.5842
5 N :pz 0.0012 0.0670 -0.0720 0.0491 1.2359 0.0000 0.6591
6 N :dxx -0.0006 -0.0045 0.0023 0.0964 -0.0350 -0.3405 0.2710
7 N :dyy -0.0006 -0.0045 0.0023 0.0964 -0.0350 0.3405 0.2710
8 N :dzz -0.0005 0.0171 -0.0203 0.1607 0.0604 -0.0000 -0.3306
Orbital 8
1 N :s 0.2137
2 N :s 2.1993
3 N :s -0.3382
4 N :pz -0.0832
6 N :dxx -0.5481
7 N :dyy -0.5481
8 N :dzz -0.4980
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6108 -1.0319 0.2421
2 N :px 0.0172 1.1037 -0.1121
3 N :dxz -0.0402 0.0770 0.6166
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6108 -1.0319 0.2421
2 N :py 0.0172 1.1037 -0.1121
3 N :dyz -0.0402 0.0770 0.6166
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6811
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7072 0.0085 0.0157 -0.0839 0.6417 -0.0000 -0.1951
2 N :s 0.0008 0.7134 -0.3970 -0.2867 2.5167 -0.0000 -0.5204
3 N :s -0.0005 0.0249 -1.4480 -0.1928 -5.8851 0.0000 2.9360
4 N :pz -0.0018 0.2509 0.4836 -1.0378 -0.3070 0.0000 -0.7621
5 N :pz 0.0016 -0.0369 1.2874 1.5311 2.2667 -0.0000 -1.2176
6 N :dxx -0.0005 0.0009 -0.0038 -0.0085 0.1297 -0.3682 -0.3198
7 N :dyy -0.0005 0.0009 -0.0038 -0.0085 0.1297 0.3682 -0.3198
8 N :dzz 0.0001 -0.0083 -0.0030 -0.1451 0.0982 -0.0000 0.6796
Orbital 8
1 N :s 0.0464
2 N :s 1.6241
3 N :s 1.6021
4 N :pz 0.3676
5 N :pz -0.8650
6 N :dxx -0.6073
7 N :dyy -0.6073
8 N :dzz -0.7015
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6567 -1.0562 -0.0390
2 N :px 0.2330 1.5244 -0.3296
3 N :dxz 0.0121 -0.0077 0.9104
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6567 -1.0562 -0.0390
2 N :py 0.2330 1.5244 -0.3296
3 N :dyz 0.0121 -0.0077 0.9104
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7363
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 08:26:03 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster MP2 energy : -109.2247501013729050
Iter. 1: Coupled cluster CC2 energy : -109.2240710923879590
Iter. 2: Coupled cluster CC2 energy : -109.2367174048360710
Iter. 3: Coupled cluster CC2 energy : -109.2391810718713998
Iter. 4: Coupled cluster CC2 energy : -109.2392035681900495
Iter. 5: Coupled cluster CC2 energy : -109.2392180100521557
Iter. 6: Coupled cluster CC2 energy : -109.2392193223081023
Iter. 7: Coupled cluster CC2 energy : -109.2392193299550343
CC2 energy converged to within 0.10D-07 is -109.239219329955
Final 2-norm of the CC vector function: 1.36395322D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8266142735
Total MP2 energy: -109.2247501014
Total CC2 energy: -109.2392193300
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8149581330 22.1761388719
2 0.9908647515 26.9628014544
3 1.0093635122 27.4661783387
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.424261196961794
@@ 1 2 -108.248354578409405
@@ 1 3 -108.229855817728108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7669 %
Double Excitation Contribution : 9.2331 %
||T1||/||T2|| : 3.1354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.939049 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 974 | 0.067150 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | -0.062119 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | 0.070433 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.152788 |
| 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | 0.070431 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.152789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.190543
Printed all double excitations greater than 0.060772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2929 %
Double Excitation Contribution : 20.7071 %
||T1||/||T2|| : 1.9568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.476066 |
| 1 1 | 2 3 | 12 | | -0.393881 |
| 2 2 | 1 1 | 16 | | 0.444329 |
| 3 3 | 1 1 | 18 | | 0.444326 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.170856 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.292497 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.170857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.178093
Printed all double excitations greater than 0.091010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9235 %
Double Excitation Contribution : 17.0765 %
||T1||/||T2|| : 2.2036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.641637 |
| 3 3 | 1 1 | 18 | | 0.641642 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.244861 |
| 6 6 2 2 | 2 1 1 1 | 20 19 | 1092 | 0.116066 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.244863 |
| 7 7 3 3 | 2 1 1 1 | 23 22 | 1158 | -0.116067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.182125
Printed all double excitations greater than 0.082647
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7619598066 20.7339810491
2 0.9440049385 25.6876810779
3 1.0009412211 27.2369961377
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.477259523386195
@@ 1 2 -108.295214391444105
@@ 1 3 -108.238278108899607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2567 %
Double Excitation Contribution (+/-): 0.8983 % / 1.8450 %
||T1||/||T2|| : 5.9542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.963779 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1061 | -0.034937 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.054085 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.069583 |
| 7 5 3 1 | 1 1 1 2 | 22 7 | (-) 1121 | -0.034937 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.054085 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.069583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5369 %
Double Excitation Contribution (+/-): 1.5375 % / 0.9256 %
||T1||/||T2|| : 6.2928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.688287 |
| 1 1 | 2 3 | 12 | | -0.348508 |
| 2 2 | 1 1 | 16 | | -0.409767 |
| 3 3 | 1 1 | 18 | | -0.409767 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1068 | 0.032213 |
| 7 5 3 1 | 1 2 1 3 | 22 14 | (+) 1128 | 0.032213 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.092058 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039097 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197522
Printed all double excitations greater than 0.031389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0931 %
Double Excitation Contribution (+/-): 2.8334 % / 1.0736 %
||T1||/||T2|| : 4.9594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.557699 |
| 1 1 | 2 3 | 12 | | 0.269789 |
| 2 2 | 1 1 | 16 | | -0.530180 |
| 3 3 | 1 1 | 18 | | -0.530180 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1068 | -0.041208 |
| 7 5 3 1 | 1 2 1 3 | 22 14 | (-) 1128 | -0.041208 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.147450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196054
Printed all double excitations greater than 0.039532
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.961
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4900821738 13.3358143256
2 0.9996236774 27.2011439521
3 1.0507669594 28.5928234478
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.749137156158255
@@ 2 2 -108.239595652518844
@@ 2 3 -108.188452370537533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1364 %
Double Excitation Contribution : 11.8636 %
||T1||/||T2|| : 2.7256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.931225 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.100242 |
| 6 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.072933 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.204833 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.165969 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.070291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.187762
Printed all double excitations greater than 0.068887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0451 %
Double Excitation Contribution : 10.9549 %
||T1||/||T2|| : 2.8510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.930370 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.156642 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.138235 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.110090 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.093634 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.090867 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.089437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.188727
Printed all double excitations greater than 0.066196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6074 %
Double Excitation Contribution : 4.3926 %
||T1||/||T2|| : 4.6653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.965684 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | 0.048748 |
| 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | 0.080313 |
| 6 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.075131 |
| 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | -0.054745 |
| 8 6 3 2 | 1 2 1 1 | 16 20 | 1116 | -0.046752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195558
Printed all double excitations greater than 0.041917
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3979010348 10.8274379362
2 0.9759791164 26.5577427171
3 1.0157298695 27.6394157319
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.841318295130179
@@ 2 2 -108.263240213559143
@@ 2 3 -108.223489460476159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5787 %
Double Excitation Contribution (+/-): 0.6201 % / 1.8011 %
||T1||/||T2|| : 6.3483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.980669 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.035486 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.056360 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.056051 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.073922 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.032843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9871 %
Double Excitation Contribution (+/-): 1.1636 % / 2.8492 %
||T1||/||T2|| : 4.8908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.394936 |
| 2 1 | 1 3 | 5 | | -0.885009 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.094401 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.073070 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.077059 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.045810 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | 0.041978 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | 0.041119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195946
Printed all double excitations greater than 0.040064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4558 %
Double Excitation Contribution (+/-): 0.4169 % / 1.1274 %
||T1||/||T2|| : 7.9848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.911057 |
| 2 1 | 1 3 | 5 | | -0.359210 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.043577 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.029422 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.029926 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.026726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024853
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.961
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4900823246 13.3358184284
2 0.9996238242 27.2011479445
3 1.0507668903 28.5928215673
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.749137005385109
@@ 3 2 -108.239595505802114
@@ 3 3 -108.188452439645260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1364 %
Double Excitation Contribution : 11.8636 %
||T1||/||T2|| : 2.7256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.931225 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.072931 |
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.100236 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.165971 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.204833 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.070292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.187762
Printed all double excitations greater than 0.068887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0452 %
Double Excitation Contribution : 10.9548 %
||T1||/||T2|| : 2.8510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.930371 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.138235 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.156642 |
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.093633 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.110089 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | -0.089437 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | -0.090867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.188727
Printed all double excitations greater than 0.066196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6074 %
Double Excitation Contribution : 4.3926 %
||T1||/||T2|| : 4.6653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.965684 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.048750 |
| 5 6 3 2 | 3 2 1 1 | 13 20 | 1113 | 0.075134 |
| 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | 0.080316 |
| 7 7 1 3 | 1 1 3 1 | 7 22 | 1147 | -0.046752 |
| 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | -0.054745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195558
Printed all double excitations greater than 0.041917
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3979023168 10.8274728206
2 0.9759793668 26.5577495308
3 1.0157303494 27.6394287900
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.841317013149066
@@ 3 2 -108.263239963160316
@@ 3 3 -108.223488980602085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5788 %
Double Excitation Contribution (+/-): 0.6201 % / 1.8011 %
||T1||/||T2|| : 6.3483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.980669 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.035486 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.073923 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.056360 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.032848 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.056051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9871 %
Double Excitation Contribution (+/-): 1.1636 % / 2.8493 %
||T1||/||T2|| : 4.8908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.394935 |
| 3 1 | 1 3 | 5 | | 0.885010 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.077061 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.094400 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.045810 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.041119 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.041978 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.073070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195946
Printed all double excitations greater than 0.040064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4559 %
Double Excitation Contribution (+/-): 0.4168 % / 1.1272 %
||T1||/||T2|| : 7.9852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.911064 |
| 3 1 | 1 3 | 5 | | 0.359186 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.029918 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.043578 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.026725 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.029420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024852
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0093635904 27.4661804662
2 1.0162183999 27.6527093219
3 1.2024752930 32.7210172009
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.229855739545968
@@ 4 2 -108.223000930019325
@@ 4 3 -108.036744036950836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9138 %
Double Excitation Contribution : 26.0862 %
||T1||/||T2|| : 1.6833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.605780 |
| 3 2 | 1 1 | 4 | | -0.605779 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.247878 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.214477 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.247878 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.214478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.171946
Printed all double excitations greater than 0.102149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6308 %
Double Excitation Contribution : 24.3692 %
||T1||/||T2|| : 1.7617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.612981 |
| 3 2 | 1 1 | 4 | | 0.612984 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.224085 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.224085 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.224083 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.224083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.173932
Printed all double excitations greater than 0.098730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.680959 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.730574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0022498280 27.2726051454
2 1.0153284149 27.6284915969
3 1.2024753546 32.7210188758
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.236969501908078
@@ 4 2 -108.223890915062583
@@ 4 3 -108.036743975399148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9270 %
Double Excitation Contribution (+/-): 0.3537 % / 5.7194 %
||T1||/||T2|| : 3.9327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.683501 |
| 3 2 | 1 1 | 4 | | 0.683495 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.115186 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.097239 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.115186 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.097240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.193832
Printed all double excitations greater than 0.049287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0916 %
Double Excitation Contribution (+/-): 0.3696 % / 7.5388 %
||T1||/||T2|| : 3.4124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.676398 |
| 3 2 | 1 1 | 4 | | -0.676397 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.142236 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.103900 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.142236 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.103900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.191929
Printed all double excitations greater than 0.056244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 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 | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.621950 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.781027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3041569962 8.2765328829
2 0.4692023737 12.7676460623
3 0.7050488966 19.1853564130
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.935062333785979
@@ 5 2 -108.770016956281452
@@ 5 3 -108.534170433324107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8293 %
Double Excitation Contribution : 2.1707 %
||T1||/||T2|| : 6.7133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.696295 |
| 7 3 | 1 1 | 22 | | 0.696295 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.029874 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.035624 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.035624 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.029874 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.038549 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.031033 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.038549 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.031033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197817
Printed all double excitations greater than 0.029466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3871 %
Double Excitation Contribution : 2.6129 %
||T1||/||T2|| : 6.1051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.448341 |
| 6 2 | 1 1 | 19 | | 0.602716 |
| 7 3 | 1 1 | 22 | | 0.602716 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.045683 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.045683 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.037541 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.037541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197370
Printed all double excitations greater than 0.032329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6215 %
Double Excitation Contribution : 5.3785 %
||T1||/||T2|| : 4.1944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.882779 |
| 6 2 | 1 1 | 19 | | 0.249306 |
| 7 3 | 1 1 | 22 | | 0.249306 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.066857 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.058931 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.102333 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.102333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194547
Printed all double excitations greater than 0.046383
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1895358151 5.1575318871
2 0.2361560678 6.4261334936
3 0.5722420282 15.5714976916
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.049683514823386
@@ 5 2 -109.003063262186529
@@ 5 3 -108.666977301713999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5316 %
Double Excitation Contribution (+/-): 0.1617 % / 0.3067 %
||T1||/||T2|| : 14.5770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698214 |
| 7 3 | 1 1 | 22 | | 0.698214 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013810 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.013688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5053 %
Double Excitation Contribution (+/-): 0.1227 % / 0.3721 %
||T1||/||T2|| : 14.1818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.700216 |
| 7 3 | 1 1 | 22 | | 0.700216 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.004829 |
| 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | 0.004545 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.004829 |
| 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.004545 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.008239 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004743 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.008239 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004743 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | 0.005661 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005661 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003521 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003521 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.014066 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | 0.005090 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.012693 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011316 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003284 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.003861 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.003957 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003114 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003330 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005597 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006482 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013795 |
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | -0.003954 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.003861 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005597 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006482 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013795 |
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | 0.003954 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.012082 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.012693 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.005877 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011316 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.014066 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.005090 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003284 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.003957 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003114 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003330 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004735 |
| 1 5 5 5 | 3 2 2 2 | 32 27 | (-) 916 | 0.002970 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.004735 |
| 1 5 5 5 | 5 2 2 2 | 34 27 | (-) 918 | -0.002970 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | -0.003708 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009335 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.004234 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.004060 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003608 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.003531 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005667 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.004011 |
| 6 1 1 2 | 2 3 2 1 | 5 9 | (+) 1219 | -0.003810 |
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | 0.002960 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | 0.004353 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | -0.006630 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | -0.006889 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.004870 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005652 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.003120 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004272 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010586 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.002937 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003956 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009401 |
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | 0.003216 |
| 5 6 2 5 | 2 2 1 2 | 11 17 | (+) 1385 | 0.003198 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003150 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004036 |
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | 0.003216 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003247 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003708 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009335 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.004234 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004060 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003608 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003531 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005667 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004011 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003150 |
| 7 1 1 3 | 3 3 1 1 | 3 10 | (+) 1597 | 0.003810 |
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.002960 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.004353 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.006630 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005652 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.006889 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004870 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004036 |
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | -0.003216 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004272 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010586 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003120 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002937 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003956 |
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.003216 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009401 |
| 5 7 3 5 | 2 2 1 2 | 12 17 | (+) 1746 | -0.003198 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003247 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004858 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.004738 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004854 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004961 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004858 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.004738 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.012082 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.005877 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004854 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.002814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6182 %
Double Excitation Contribution (+/-): 0.4526 % / 0.9292 %
||T1||/||T2|| : 8.4479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.970438 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.046840 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.046840 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.037126 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.037126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023510
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2675001182 7.2790484912
2 0.6615385847 18.0013805967
3 0.8820676616 24.0022820394
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.971719211803190
@@ 6 2 -108.577680745302615
@@ 6 3 -108.357151668338133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8566 %
Double Excitation Contribution : 5.1434 %
||T1||/||T2|| : 4.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.968123 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.049755 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066682 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.126160 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.103791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.194789
Printed all double excitations greater than 0.045358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7802 %
Double Excitation Contribution : 2.2198 %
||T1||/||T2|| : 6.6369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.966682 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.031532 |
| 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.033506 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.043994 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.031766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197768
Printed all double excitations greater than 0.029798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9067 %
Double Excitation Contribution : 14.0933 %
||T1||/||T2|| : 2.4689
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 | | 0.903362 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.261202 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.168856 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.097573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.185372
Printed all double excitations greater than 0.075082
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2248934998 6.1196634287
2 0.6060006297 16.4901159668
3 0.8538241042 23.2337357460
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.014325830179899
@@ 6 2 -108.633218700233684
@@ 6 3 -108.385395225794099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6506 %
Double Excitation Contribution (+/-): 0.4242 % / 0.9252 %
||T1||/||T2|| : 8.5503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.986411 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.023744 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.039333 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.050874 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.039290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4413 %
Double Excitation Contribution (+/-): 0.1234 % / 0.4353 %
||T1||/||T2|| : 13.3409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.958056 |
| 5 2 | 2 1 | 11 | | -0.200174 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.018604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199440
Printed all double excitations greater than 0.014950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8728 %
Double Excitation Contribution (+/-): 0.3093 % / 1.8179 %
||T1||/||T2|| : 6.7831
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 | | 0.958411 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.079901 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030164 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.046839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197861
Printed all double excitations greater than 0.029170
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2675001182 7.2790484912
2 0.6615385847 18.0013805967
3 0.8820676616 24.0022820394
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.971719211803190
@@ 7 2 -108.577680745302615
@@ 7 3 -108.357151668338133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8566 %
Double Excitation Contribution : 5.1434 %
||T1||/||T2|| : 4.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.968123 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066682 |
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.049755 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.126160 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.103791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.194789
Printed all double excitations greater than 0.045358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7802 %
Double Excitation Contribution : 2.2198 %
||T1||/||T2|| : 6.6369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.966682 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.031532 |
| 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.033506 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.043994 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.031766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197768
Printed all double excitations greater than 0.029798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9067 %
Double Excitation Contribution : 14.0933 %
||T1||/||T2|| : 2.4689
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 | | 0.903362 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.261202 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.168856 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.097573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.185372
Printed all double excitations greater than 0.075082
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2248934998 6.1196634287
2 0.6060006297 16.4901159668
3 0.8538241042 23.2337357460
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.014325830179914
@@ 7 2 -108.633218700233684
@@ 7 3 -108.385395225794099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6506 %
Double Excitation Contribution (+/-): 0.4242 % / 0.9252 %
||T1||/||T2|| : 8.5503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.986411 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.023744 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.039333 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.039290 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.050874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4413 %
Double Excitation Contribution (+/-): 0.1234 % / 0.4353 %
||T1||/||T2|| : 13.3409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.958056 |
| 5 3 | 2 1 | 12 | | -0.200174 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.018604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199440
Printed all double excitations greater than 0.014950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8728 %
Double Excitation Contribution (+/-): 0.3093 % / 1.8179 %
||T1||/||T2|| : 6.7831
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 | | 0.958411 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030164 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.079901 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.046839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197861
Printed all double excitations greater than 0.029170
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2786248086 7.5817667164
2 0.3041566139 8.2765224815
3 1.1609165182 31.5901454121
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.960594521387748
@@ 8 2 -108.935062716031183
@@ 8 3 -108.078302811768026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2974 %
Double Excitation Contribution : 1.7026 %
||T1||/||T2|| : 7.5983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.697260 |
| 7 2 | 1 1 | 4 | | 0.697263 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.027990 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.026592 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.026588 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.027993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198290
Printed all double excitations greater than 0.026097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8293 %
Double Excitation Contribution : 2.1707 %
||T1||/||T2|| : 6.7133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.696280 |
| 7 2 | 1 1 | 4 | | 0.696310 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.029644 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.029640 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.038549 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.031034 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.038543 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.031037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197817
Printed all double excitations greater than 0.029466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3382 %
Double Excitation Contribution : 7.6618 %
||T1||/||T2|| : 3.4716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.676131 |
| 7 2 | 2 1 | 5 | | 0.676158 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.089638 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.105559 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.105564 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.089633 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.064139 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.064141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.192186
Printed all double excitations greater than 0.055360
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2361558263 6.4261269226
2 0.2741201089 7.4591876024
3 1.1510827969 31.3225562447
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.003063503666311
@@ 8 2 -108.965099221076784
@@ 8 3 -108.088136533028148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5053 %
Double Excitation Contribution (+/-): 0.1227 % / 0.3721 %
||T1||/||T2|| : 14.1821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700213 |
| 7 2 | 1 1 | 4 | | 0.700220 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.014436 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.014435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.014067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3284 %
Double Excitation Contribution (+/-): 0.1494 % / 0.5222 %
||T1||/||T2|| : 12.1614
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 | 7 | | 0.700834 |
| 7 2 | 1 1 | 4 | | -0.700828 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.019139 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.019139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1030 %
Double Excitation Contribution (+/-): 0.3258 % / 1.5712 %
||T1||/||T2|| : 7.1914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.695338 |
| 7 2 | 2 1 | 5 | | 0.695355 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.039275 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.047307 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.047308 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.039274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198094
Printed all double excitations greater than 0.027546
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.2392193299550343
Iter. 1: Coupled cluster CCSD energy : -109.1670704909912217
Iter. 2: Coupled cluster CCSD energy : -109.1905543862118577
Iter. 3: Coupled cluster CCSD energy : -109.1951805569875091
Iter. 4: Coupled cluster CCSD energy : -109.1980867182526254
Iter. 5: Coupled cluster CCSD energy : -109.1985511322458109
Iter. 6: Coupled cluster CCSD energy : -109.1986226835668390
Iter. 7: Coupled cluster CCSD energy : -109.1986439003896407
Iter. 8: Coupled cluster CCSD energy : -109.1986450682340717
Iter. 9: Coupled cluster CCSD energy : -109.1986444270102936
Iter. 10: Coupled cluster CCSD energy : -109.1986443983274029
Iter. 11: Coupled cluster CCSD energy : -109.1986442970375037
Iter. 12: Coupled cluster CCSD energy : -109.1986443599382710
Iter. 13: Coupled cluster CCSD energy : -109.1986443461675123
Iter. 14: Coupled cluster CCSD energy : -109.1986443557241984
CCSD energy converged to within 0.10D-07 is -109.198644355724
Final 2-norm of the CC vector function: 4.66690454D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8266142735
Total RSTAR energy: -109.2392193300
Total CCSD energy: -109.1986443557
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4624211085 12.5831184511
2 0.5299180451 14.4198035237
3 0.6091486364 16.5757775849
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.736223247191262
@@ 1 2 -108.668726310670948
@@ 1 3 -108.589495719368216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5814 %
Double Excitation Contribution : 99.4186 %
||T1||/||T2|| : 0.0765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.045350 |
| 2 2 | 2 1 | 17 | | 0.016348 |
| 3 3 | 1 1 | 18 | | -0.045350 |
| 3 3 | 2 1 | 19 | | 0.016349 |
| 5 5 | 1 2 | 26 | | 0.031180 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.385921 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.385920 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.781334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.015250
Printed all double excitations greater than 0.199418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284001 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568005 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.283998 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284001 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568007 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1616 %
Double Excitation Contribution : 99.8384 %
||T1||/||T2|| : 0.0402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.026632 |
| 2 2 | 2 1 | 17 | | 0.009514 |
| 3 3 | 1 1 | 18 | | 0.026633 |
| 3 3 | 2 1 | 19 | | -0.009514 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.689418 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.689418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.008039
Printed all double excitations greater than 0.199838
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6643574462 18.0780857205
2 0.7503730692 20.4186898877
3 0.8758108310 23.8320250170
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.534286909552193
@@ 1 2 -108.448271286490581
@@ 1 3 -108.322833524744411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2068 %
Double Excitation Contribution (+/-): 83.8600 % / 7.9332 %
||T1||/||T2|| : 0.2990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.174654 |
| 3 3 | 1 1 | 18 | | 0.174654 |
| 5 5 | 1 2 | 26 | | 0.119722 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.882126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.057295
Printed all double excitations greater than 0.191618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8830 %
Double Excitation Contribution (+/-): 0.5643 % / 5.5528 %
||T1||/||T2|| : 3.9176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.944949 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.083007 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.083007 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | 0.119690 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | 0.119690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193786
Printed all double excitations greater than 0.049465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.5223 %
Double Excitation Contribution (+/-): 0.3489 % / 74.1288 %
||T1||/||T2|| : 0.5854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.197029 |
| 5 5 | 1 2 | 26 | | -0.441421 |
| 5 5 | 2 2 | 27 | | 0.133630 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.573215 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.573215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.101039
Printed all double excitations greater than 0.172601
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4505753676 12.2607794424
2 0.6045606210 16.4509313357
3 0.6499789142 17.6868259637
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.748068988158536
@@ 2 2 -108.594083734745254
@@ 2 3 -108.548665441486932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.5429 %
Double Excitation Contribution : 36.4571 %
||T1||/||T2|| : 1.3202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.790040 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.457506 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.180278 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.278849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.159428
Printed all double excitations greater than 0.120759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.8857 %
Double Excitation Contribution : 72.1143 %
||T1||/||T2|| : 0.6218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.523266 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.397550 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.306034 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.635158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.105614
Printed all double excitations greater than 0.169840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2719 %
Double Excitation Contribution : 94.7281 %
||T1||/||T2|| : 0.2359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.049408 |
| 6 5 | 1 2 | 16 | | -0.219597 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.482931 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.214429 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.787307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.045921
Printed all double excitations greater than 0.194657
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3872263172 10.5369640946
2 0.5086250034 13.8403903861
3 0.5710445168 15.5389117484
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.811418038483822
@@ 2 2 -108.690019352330509
@@ 2 3 -108.627599838896202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5039 %
Double Excitation Contribution (+/-): 0.1480 % / 3.3481 %
||T1||/||T2|| : 5.2539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.974542 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.040393 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052271 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.115890 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.076679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196473
Printed all double excitations greater than 0.037396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6163 %
Double Excitation Contribution (+/-): 14.7630 % / 83.6208 %
||T1||/||T2|| : 0.1282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.099105 |
| 2 1 | 2 3 | 6 | | 0.031498 |
| 6 5 | 1 2 | 16 | | -0.058784 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.604955 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.375425 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.652211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.025426
Printed all double excitations greater than 0.198377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7148 %
Double Excitation Contribution (+/-): 38.6082 % / 51.6771 %
||T1||/||T2|| : 0.3280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.307838 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.609375 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.539694 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.443582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.062337
Printed all double excitations greater than 0.190037
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4505753675 12.2607794413
2 0.6045606209 16.4509313324
3 0.6499789144 17.6868259685
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.748068988199748
@@ 3 2 -108.594083734864711
@@ 3 3 -108.548665441308273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.5429 %
Double Excitation Contribution : 36.4571 %
||T1||/||T2|| : 1.3202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.790040 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.180278 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.457505 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.278849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.159428
Printed all double excitations greater than 0.120759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.8857 %
Double Excitation Contribution : 72.1143 %
||T1||/||T2|| : 0.6218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.523266 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.397547 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.635161 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.306032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.105614
Printed all double excitations greater than 0.169840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2719 %
Double Excitation Contribution : 94.7281 %
||T1||/||T2|| : 0.2359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.049408 |
| 7 5 | 1 2 | 16 | | -0.219597 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.214438 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.482941 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.787298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.045921
Printed all double excitations greater than 0.194657
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3872263005 10.5369636384
2 0.5086250403 13.8403913904
3 0.5710444628 15.5389102777
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.811418055249661
@@ 3 2 -108.690019315426156
@@ 3 3 -108.627599892945042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5039 %
Double Excitation Contribution (+/-): 0.1480 % / 3.3481 %
||T1||/||T2|| : 5.2539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.974542 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.040393 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.115891 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052270 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.076679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196473
Printed all double excitations greater than 0.037396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6162 %
Double Excitation Contribution (+/-): 14.7628 % / 83.6209 %
||T1||/||T2|| : 0.1282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.099106 |
| 3 1 | 2 3 | 6 | | -0.031499 |
| 7 5 | 1 2 | 16 | | 0.058777 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.604852 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.375423 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.652315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.025426
Printed all double excitations greater than 0.198377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7145 %
Double Excitation Contribution (+/-): 38.6083 % / 51.6771 %
||T1||/||T2|| : 0.3280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.307835 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.539930 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.609377 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.443347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.062336
Printed all double excitations greater than 0.190037
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5299180235 14.4198029368
2 0.6091486430 16.5757777668
3 0.6228415264 16.9483800762
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.668726332239046
@@ 4 2 -108.589495712680417
@@ 4 3 -108.575802829344155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.493784 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.493783 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.493783 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.493784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0823 %
Double Excitation Contribution : 99.9177 %
||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 | 6 | | -0.019007 |
| 2 3 | 2 1 | 7 | | 0.006790 |
| 3 2 | 1 1 | 4 | | -0.019007 |
| 3 2 | 2 1 | 5 | | 0.006790 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.525012 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.459057 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.525012 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.459057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.005737
Printed all double excitations greater than 0.199918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6150 %
Double Excitation Contribution : 97.3850 %
||T1||/||T2|| : 0.1639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.107636 |
| 2 3 | 2 1 | 7 | | -0.037182 |
| 3 2 | 1 1 | 4 | | 0.107636 |
| 3 2 | 2 1 | 5 | | -0.037182 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.403432 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.418497 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.448232 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.418496 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.448233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.032342
Printed all double excitations greater than 0.197368
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4615777260 12.5601688436
2 0.5208335715 14.1726024248
3 0.6140759592 16.7098568607
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.737066629773679
@@ 4 2 -108.677810784176273
@@ 4 3 -108.584568396494362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1448 %
Double Excitation Contribution (+/-): 0.0482 % / 99.8070 %
||T1||/||T2|| : 0.0381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.026020 |
| 3 2 | 1 1 | 4 | | 0.026019 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.496637 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.486499 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.496637 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.486499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.007611
Printed all double excitations greater than 0.199855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5248 %
Double Excitation Contribution (+/-): 0.1197 % / 99.3555 %
||T1||/||T2|| : 0.0726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.049112 |
| 2 3 | 2 1 | 7 | | -0.014564 |
| 3 2 | 1 1 | 4 | | -0.049112 |
| 3 2 | 2 1 | 5 | | 0.014565 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.503224 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.476873 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.503225 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.476872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.014489
Printed all double excitations greater than 0.199474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4678 %
Double Excitation Contribution (+/-): 0.7873 % / 98.7449 %
||T1||/||T2|| : 0.0686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.044946 |
| 2 3 | 2 1 | 7 | | -0.017858 |
| 3 2 | 1 1 | 4 | | -0.044945 |
| 3 2 | 2 1 | 5 | | 0.017857 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.231230 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.919586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.013679
Printed all double excitations greater than 0.199532
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2743576189 7.4656505789
2 0.4645020856 12.6397447178
3 0.7223396395 19.6558614604
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.924286736820562
@@ 5 2 -108.734142270118284
@@ 5 3 -108.476304716226934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3471 %
Double Excitation Contribution : 3.6529 %
||T1||/||T2|| : 5.1357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.690465 |
| 7 3 | 1 1 | 22 | | 0.690465 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.054180 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040290 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040290 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.054180 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.055110 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.052924 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.055110 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.052924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6891 %
Double Excitation Contribution : 3.3109 %
||T1||/||T2|| : 5.4040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.484673 |
| 5 1 | 2 3 | 14 | | 0.204509 |
| 6 2 | 1 1 | 19 | | 0.581996 |
| 7 3 | 1 1 | 22 | | 0.581996 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.042540 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.042540 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.054422 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.054422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196661
Printed all double excitations greater than 0.036392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0069 %
Double Excitation Contribution : 6.9931 %
||T1||/||T2|| : 3.6469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.845655 |
| 6 2 | 1 1 | 19 | | 0.278223 |
| 7 3 | 1 1 | 22 | | 0.278223 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.063162 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.092341 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.092341 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.077223 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.066656 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.077223 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.066656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.192880
Printed all double excitations greater than 0.052889
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1461503535 3.9769534220
2 0.2052214657 5.5843601524
3 0.5582361980 15.1903796630
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.052494002206785
@@ 5 2 -108.993422889981815
@@ 5 3 -108.640408157747800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5034 %
Double Excitation Contribution (+/-): 0.1411 % / 0.3555 %
||T1||/||T2|| : 14.1558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.697843 |
| 7 3 | 1 1 | 22 | | 0.697843 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014664 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.014093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4447 %
Double Excitation Contribution (+/-): 0.0786 % / 0.4768 %
||T1||/||T2|| : 13.3818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.699803 |
| 7 3 | 1 1 | 22 | | 0.699803 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.016456 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.016456 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.015338 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.014904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3020 %
Double Excitation Contribution (+/-): 0.2169 % / 1.4810 %
||T1||/||T2|| : 7.6088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.963353 |
| 5 1 | 2 3 | 14 | | -0.211337 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.043659 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.043659 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.044933 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.044933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026061
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2597138609 7.0671736528
2 0.6267333302 17.0542814442
3 0.7398023023 20.1310446864
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.938930494854134
@@ 6 2 -108.571911025563367
@@ 6 3 -108.458842053456635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2375 %
Double Excitation Contribution : 5.7625 %
||T1||/||T2|| : 4.0440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.964700 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061343 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.147180 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.087941 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.057208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194152
Printed all double excitations greater than 0.048010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1879 %
Double Excitation Contribution : 5.8121 %
||T1||/||T2|| : 4.0256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.938508 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.137453 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.077691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.194101
Printed all double excitations greater than 0.048217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.1785 %
Double Excitation Contribution : 54.8215 %
||T1||/||T2|| : 0.9078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | -0.192834 |
| 6 1 | 1 2 | 4 | | 0.621572 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.541035 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.186633 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.414244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.134430
Printed all double excitations greater than 0.148083
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2122109646 5.7745540926
2 0.5730900614 15.5945738466
3 0.7159240777 19.4812851444
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.986433391077554
@@ 6 2 -108.625554294361791
@@ 6 3 -108.482720277990964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7794 %
Double Excitation Contribution (+/-): 0.2119 % / 1.0087 %
||T1||/||T2|| : 8.9958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.986526 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033731 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052452 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9262 %
Double Excitation Contribution (+/-): 0.1090 % / 0.9648 %
||T1||/||T2|| : 9.5984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.953942 |
| 5 2 | 2 1 | 11 | | -0.211930 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.045971 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.021489 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.039350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6679 %
Double Excitation Contribution (+/-): 8.1320 % / 55.2001 %
||T1||/||T2|| : 0.7609
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 | | 0.586919 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.422042 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.275589 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.571714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.121108
Printed all double excitations greater than 0.159163
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2597138609 7.0671736528
2 0.6267333302 17.0542814442
3 0.7398023023 20.1310446864
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.938930494854134
@@ 7 2 -108.571911025563367
@@ 7 3 -108.458842053456635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2375 %
Double Excitation Contribution : 5.7625 %
||T1||/||T2|| : 4.0440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.964700 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061343 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.147180 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.087941 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.057208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194152
Printed all double excitations greater than 0.048010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1879 %
Double Excitation Contribution : 5.8121 %
||T1||/||T2|| : 4.0256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.938508 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.137453 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.077691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.194101
Printed all double excitations greater than 0.048217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.1785 %
Double Excitation Contribution : 54.8215 %
||T1||/||T2|| : 0.9078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | -0.192834 |
| 7 1 | 1 2 | 4 | | 0.621572 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.541035 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.186633 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.414244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.134430
Printed all double excitations greater than 0.148083
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2122109646 5.7745540926
2 0.5730900614 15.5945738466
3 0.7159240777 19.4812851444
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.986433391077554
@@ 7 2 -108.625554294361791
@@ 7 3 -108.482720277990964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7794 %
Double Excitation Contribution (+/-): 0.2119 % / 1.0087 %
||T1||/||T2|| : 8.9958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.986526 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033731 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026093 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9262 %
Double Excitation Contribution (+/-): 0.1090 % / 0.9648 %
||T1||/||T2|| : 9.5984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.953942 |
| 5 3 | 2 1 | 12 | | -0.211930 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.045971 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.021489 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.039350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6679 %
Double Excitation Contribution (+/-): 8.1320 % / 55.2001 %
||T1||/||T2|| : 0.7609
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 | | 0.586919 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.422042 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.275589 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.571714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.121108
Printed all double excitations greater than 0.159163
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2546128784 6.9283688577
2 0.2743576632 7.4656517833
3 0.9501829495 25.8557933093
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.944031477371766
@@ 8 2 -108.924286692560671
@@ 8 3 -108.248461406198345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6882 %
Double Excitation Contribution : 2.3118 %
||T1||/||T2|| : 6.5005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.694755 |
| 7 2 | 1 1 | 4 | | 0.694756 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007164 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007164 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.011952 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.011952 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.007110 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007786 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.007110 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007785 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.015738 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.008622 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.015738 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.008622 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012064 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006384 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.029743 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.015083 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.027586 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019385 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014084 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016728 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015703 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012064 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006384 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.027586 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019385 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.029744 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.015083 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014084 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015703 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016728 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.006176 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.006176 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009247 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009247 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021927 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.007092 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021927 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008494 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006990 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011289 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008421 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013012 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011289 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.007154 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013556 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006922 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006601 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013556 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023563 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008022 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006601 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023563 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006922 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006736 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008762 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.007092 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021927 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021927 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008494 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006990 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008421 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013012 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011289 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011289 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006923 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.007154 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013556 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006601 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013556 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008022 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023563 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006922 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006601 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023563 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006736 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008762 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012064 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.018237 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.012626 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014084 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006136 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014148 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006384 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.006695 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008907 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019420 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009049 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007375 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007487 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.016080 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016928 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020445 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006242 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006198 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006384 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.018238 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.012626 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.016079 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012064 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016928 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.006694 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008907 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020445 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009049 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007375 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007487 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006198 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014084 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019420 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006136 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014148 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.006082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3469 %
Double Excitation Contribution : 3.6531 %
||T1||/||T2|| : 5.1356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.690467 |
| 7 2 | 1 1 | 4 | | 0.690463 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.055107 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.052943 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.055107 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.052943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0621 %
Double Excitation Contribution : 99.9379 %
||T1||/||T2|| : 0.0249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.014215 |
| 6 3 | 2 1 | 8 | | 0.010278 |
| 7 2 | 1 1 | 4 | | 0.014215 |
| 7 2 | 2 1 | 5 | | -0.010280 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.683337 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.683342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.004985
Printed all double excitations greater than 0.199938
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2052217791 5.5843686794
2 0.2409919588 6.5577247811
3 0.7649921049 20.8164940836
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.993422576622578
@@ 8 2 -108.957652396970815
@@ 8 3 -108.433652250840979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4447 %
Double Excitation Contribution (+/-): 0.0786 % / 0.4768 %
||T1||/||T2|| : 13.3819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.699802 |
| 7 2 | 1 1 | 4 | | 0.699805 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015334 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.014904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0492 %
Double Excitation Contribution (+/-): 0.0976 % / 0.8532 %
||T1||/||T2|| : 10.2068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.699479 |
| 7 2 | 1 1 | 4 | | -0.699480 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.027628 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.026389 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.027628 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.026389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4193 %
Double Excitation Contribution (+/-): 0.3337 % / 98.2470 %
||T1||/||T2|| : 0.1200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.053139 |
| 8 1 | 1 3 | 3 | | -0.105866 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.690778 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.690783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.023827
Printed all double excitations greater than 0.198576
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.1986443557241984
Iter. 1: Coupled cluster CC3 energy : -109.2257457908089435
Iter. 2: Coupled cluster CC3 energy : -109.2203777353702350
Iter. 3: Coupled cluster CC3 energy : -109.2213732058798996
Iter. 4: Coupled cluster CC3 energy : -109.2215294928824534
Iter. 5: Coupled cluster CC3 energy : -109.2216001686985578
Iter. 6: Coupled cluster CC3 energy : -109.2216313012831250
Iter. 7: Coupled cluster CC3 energy : -109.2216400486957326
Iter. 8: Coupled cluster CC3 energy : -109.2216418714139650
Iter. 9: Coupled cluster CC3 energy : -109.2216418948518708
Iter. 10: Coupled cluster CC3 energy : -109.2216418883549096
CC3 energy converged to within 0.10D-07 is -109.221641888355
Final 2-norm of the CC vector function: 8.74785227D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8266142735
Total RSTAR energy: -109.1986443557
Total CC3 energy: -109.2216418884
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.609149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3961502605 10.7797969426
2 0.4725925984 12.8598987691
3 0.5299045006 14.4194349603
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.825491627882400
@@ 1 2 -108.749049289981528
@@ 1 3 -108.691737387757428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4173 %
Double Excitation Contribution : 99.5827 %
||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 | 16 | | -0.039752 |
| 2 2 | 2 1 | 17 | | 0.014729 |
| 3 3 | 1 1 | 18 | | -0.039752 |
| 3 3 | 2 1 | 19 | | 0.014729 |
| 5 5 | 1 2 | 26 | | 0.019210 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.382221 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.382221 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.785075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.012920
Printed all double excitations greater than 0.199582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284052 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568108 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284052 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284054 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568110 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
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 : 14.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1481 %
Double Excitation Contribution : 99.8519 %
||T1||/||T2|| : 0.0385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | -0.026021 |
| 2 2 | 1 1 | 16 | | 0.018068 |
| 2 2 | 2 1 | 17 | | -0.008282 |
| 3 3 | 1 1 | 18 | | -0.018068 |
| 3 3 | 2 1 | 19 | | 0.008282 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.430477 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.430477 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.509077 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.509077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.007697
Printed all double excitations greater than 0.199852
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= 0.529905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398087 10.832509
2 0.474310 12.906622
3 0.533011 14.503974
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= 0.533011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398016 10.830577
2 0.474244 12.904840
3 0.532896 14.500841
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= 0.532896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398019 10.830648
2 0.474247 12.904906
3 0.532900 14.500954
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.688741617630242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4216 %
Double Excitation Contribution : 99.5784 %
||T1||/||T2|| : 0.0651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.039917 |
| 2 2 | 2 1 | 17 | | 0.014777 |
| 3 3 | 1 1 | 18 | | -0.039917 |
| 3 3 | 2 1 | 19 | | 0.014777 |
| 5 5 | 1 2 | 26 | | 0.019572 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.382279 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.382279 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.784968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.012986
Printed all double excitations greater than 0.199578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284050 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568099 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284050 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284051 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568097 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
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 : 14.5010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1429 %
Double Excitation Contribution : 99.8571 %
||T1||/||T2|| : 0.0378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | -0.025315 |
| 2 2 | 1 1 | 16 | | 0.017932 |
| 2 2 | 2 1 | 17 | | -0.008113 |
| 3 3 | 1 1 | 18 | | -0.017932 |
| 3 3 | 2 1 | 19 | | 0.008113 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.417002 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.417002 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.520956 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.520956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.007559
Printed all double excitations greater than 0.199857
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= 0.474247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399394 10.868066
2 0.475467 12.938119
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= 0.475467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399367 10.867331
2 0.475442 12.937442
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.746199611504693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4247 %
Double Excitation Contribution : 99.5753 %
||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 | 16 | | -0.040040 |
| 2 2 | 2 1 | 17 | | 0.014810 |
| 3 3 | 1 1 | 18 | | -0.040040 |
| 3 3 | 2 1 | 19 | | 0.014810 |
| 5 5 | 1 2 | 26 | | 0.019828 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.382309 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.382309 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.784895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.013034
Printed all double excitations greater than 0.199575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284046 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568093 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284046 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284047 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568092 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
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= 0.399367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401081 10.913962
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.401081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401044 10.912975
Converged root to diff. 0.000036 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.820597412289985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4285 %
Double Excitation Contribution : 99.5715 %
||T1||/||T2|| : 0.0656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.040190 |
| 2 2 | 2 1 | 17 | | 0.014852 |
| 3 3 | 1 1 | 18 | | -0.040190 |
| 3 3 | 2 1 | 19 | | 0.014852 |
| 5 5 | 1 2 | 26 | | 0.020144 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.382357 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.382357 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.784796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.013092
Printed all double excitations greater than 0.199571
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.875811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5730363037 15.5931110265
2 0.7256707825 19.7465064714
3 0.8042345687 21.8843358447
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.648605584644216
@@ 1 2 -108.495971105896217
@@ 1 3 -108.417407319622257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6553 %
Double Excitation Contribution (+/-): 88.7817 % / 8.5629 %
||T1||/||T2|| : 0.1652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.086388 |
| 2 2 | 2 1 | 17 | | -0.040299 |
| 3 3 | 1 1 | 18 | | 0.086388 |
| 3 3 | 2 1 | 19 | | -0.040299 |
| 5 5 | 1 2 | 26 | | 0.087941 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.905911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9201
Printed all single excitations greater than 0.032590
Printed all double excitations greater than 0.197327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3071 %
Double Excitation Contribution (+/-): 0.6365 % / 21.0564 %
||T1||/||T2|| : 1.8999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.863402 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.106530 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.106530 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | 0.287413 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | 0.287413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.176983
Printed all double excitations greater than 0.093151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.8263 %
Double Excitation Contribution (+/-): 0.8710 % / 40.3027 %
||T1||/||T2|| : 1.1953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.735533 |
| 5 5 | 2 2 | 27 | | 0.164368 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.177900 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.177900 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.386652 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.386652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.153397
Printed all double excitations greater than 0.128334
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= 0.804235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393887 10.718214
2 0.575864 15.670059
3 0.726845 19.778461
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= 0.726845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395964 10.774738
2 0.578745 15.748440
3 0.581008 15.810020
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= 0.581008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399599 10.873649
2 0.583734 15.884197
3 0.585656 15.936510
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= 0.585656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399488 10.870629
2 0.583583 15.880097
3 0.585515 15.932667
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= 0.585515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399492 10.870721
2 0.583587 15.880212
3 0.585519 15.932772
Converged root to diff. -0.000004 for root 3 in 6 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.636123280798046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1256 %
Double Excitation Contribution (+/-): 0.0474 % / 99.8270 %
||T1||/||T2|| : 0.0355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.024246 |
| 3 3 | 1 1 | 18 | | -0.024246 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.983519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.007088
Printed all double excitations greater than 0.199874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0522 %
Double Excitation Contribution (+/-): 88.4504 % / 8.4974 %
||T1||/||T2|| : 0.1774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.096209 |
| 2 2 | 2 1 | 17 | | -0.041534 |
| 3 3 | 1 1 | 18 | | 0.096209 |
| 3 3 | 2 1 | 19 | | -0.041535 |
| 5 5 | 1 2 | 26 | | 0.088769 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.904358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
Printed all single excitations greater than 0.034941
Printed all double excitations greater than 0.196924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7877 %
Double Excitation Contribution (+/-): 6.3248 % / 89.8876 %
||T1||/||T2|| : 0.1984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.127309 |
| 2 2 | 2 1 | 17 | | 0.051923 |
| 3 3 | 1 1 | 18 | | 0.127308 |
| 3 3 | 2 1 | 19 | | -0.051923 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | -0.917254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.038924
Printed all double excitations greater than 0.196176
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= 0.583587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399538 10.871973
2 0.583649 15.881906
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.637992546116948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1256 %
Double Excitation Contribution (+/-): 0.0474 % / 99.8270 %
||T1||/||T2|| : 0.0355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.024246 |
| 3 3 | 1 1 | 18 | | -0.024246 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.983519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.007088
Printed all double excitations greater than 0.199874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0529 %
Double Excitation Contribution (+/-): 88.4494 % / 8.4977 %
||T1||/||T2|| : 0.1775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.096226 |
| 2 2 | 2 1 | 17 | | -0.041549 |
| 3 3 | 1 1 | 18 | | 0.096226 |
| 3 3 | 2 1 | 19 | | -0.041549 |
| 5 5 | 1 2 | 26 | | 0.088756 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.904350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
Printed all single excitations greater than 0.034945
Printed all double excitations greater than 0.196923
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.399538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403679 10.984668
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403591 10.982262
Converged root to diff. 0.000088 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.818051171006474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1269 %
Double Excitation Contribution (+/-): 0.0473 % / 99.8258 %
||T1||/||T2|| : 0.0356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.024375 |
| 3 3 | 1 1 | 18 | | -0.024375 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.983477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.007124
Printed all double excitations greater than 0.199873
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.649979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4086838752 11.1208539497
2 0.5365016424 14.5989523214
3 0.5671857988 15.4339106902
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.812958013109679
@@ 2 2 -108.685140245925126
@@ 2 3 -108.654456089530569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.1832 %
Double Excitation Contribution : 63.8168 %
||T1||/||T2|| : 0.7530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.594646 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.600304 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.219457 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.430607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.120305
Printed all double excitations greater than 0.159771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9921 %
Double Excitation Contribution : 61.0079 %
||T1||/||T2|| : 0.7995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.619425 |
+-----------------------------------------------------------------------------+
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.526651 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.523653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.124887
Printed all double excitations greater than 0.156215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5046 %
Double Excitation Contribution : 81.4954 %
||T1||/||T2|| : 0.4765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | -0.425304 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.447699 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.284316 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.697716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.086034
Printed all double excitations greater than 0.180550
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= 0.567186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410709 11.175970
2 0.538671 14.657970
3 0.569814 15.505435
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= 0.569814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410647 11.174275
2 0.538607 14.656231
3 0.569735 15.503268
Converged root to diff. 0.000080 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.651907245780166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.1152 %
Double Excitation Contribution : 62.8848 %
||T1||/||T2|| : 0.7683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.602348 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.596199 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.218284 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.426108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.121845
Printed all double excitations greater than 0.158600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.5062 %
Double Excitation Contribution : 60.4938 %
||T1||/||T2|| : 0.8081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.623576 |
+-----------------------------------------------------------------------------+
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.514703 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.529747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.125708
Printed all double excitations greater than 0.155556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.5867 %
Double Excitation Contribution : 82.4133 %
||T1||/||T2|| : 0.4619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | -0.414463 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.452931 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.279406 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.703582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.083873
Printed all double excitations greater than 0.181564
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= 0.538607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411371 11.193978
2 0.539391 14.677574
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= 0.539391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411351 11.193428
2 0.539378 14.677216
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.682264115911096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.4542 %
Double Excitation Contribution : 62.5458 %
||T1||/||T2|| : 0.7738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.605125 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.594680 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.217862 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.424479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.122400
Printed all double excitations greater than 0.158172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.6761 %
Double Excitation Contribution : 60.3239 %
||T1||/||T2|| : 0.8110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.624943 |
+-----------------------------------------------------------------------------+
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.510313 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.531904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.125978
Printed all double excitations greater than 0.155337
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414111 11.268533
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414057 11.267051
Converged root to diff. 0.000054 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.807585374274609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.7769 %
Double Excitation Contribution : 61.2231 %
||T1||/||T2|| : 0.7958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.615842 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.588772 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.216264 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.417931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.124542
Printed all double excitations greater than 0.156490
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.571045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3779260934 10.2838921312
2 0.4228430262 11.5061440456
3 0.4786267170 13.0240954895
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.843715794928855
@@ 2 2 -108.798798862183745
@@ 2 3 -108.743015171351885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2491 %
Double Excitation Contribution (+/-): 0.1251 % / 8.6258 %
||T1||/||T2|| : 3.2291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.947661 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.192392 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.184263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191049
Printed all double excitations greater than 0.059164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8790 %
Double Excitation Contribution (+/-): 19.3332 % / 76.7878 %
||T1||/||T2|| : 0.2009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.082017 |
| 6 5 | 1 2 | 16 | | -0.171271 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.612670 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.431191 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.574348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.039391
Printed all double excitations greater than 0.196083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3955 %
Double Excitation Contribution (+/-): 29.2977 % / 37.3068 %
||T1||/||T2|| : 0.7081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.572786 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.533070 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.401501 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.432509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.115578
Printed all double excitations greater than 0.163223
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= 0.478627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378761 10.306625
2 0.426044 11.593242
3 0.481962 13.114850
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= 0.481962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378747 10.306219
2 0.425931 11.590184
3 0.481848 13.111741
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= 0.481848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378747 10.306230
2 0.425935 11.590286
3 0.481852 13.111847
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.739790352413394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6595 %
Double Excitation Contribution (+/-): 0.1255 % / 8.2150 %
||T1||/||T2|| : 3.3151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.949797 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.188236 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.177476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191478
Printed all double excitations greater than 0.057760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6530 %
Double Excitation Contribution (+/-): 18.9637 % / 77.3832 %
||T1||/||T2|| : 0.1947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.082740 |
| 6 5 | 1 2 | 16 | | -0.164283 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.612588 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.426989 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.581307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.038226
Printed all double excitations greater than 0.196313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6894 %
Double Excitation Contribution (+/-): 29.9915 % / 38.3191 %
||T1||/||T2|| : 0.6811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.557957 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.539286 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.411802 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.435136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.112587
Printed all double excitations greater than 0.165300
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= 0.425935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379200 10.318563
2 0.427767 11.640144
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= 0.427767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379200 10.318556
2 0.427710 11.638585
Converged root to diff. 0.000057 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.793931734323394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8846 %
Double Excitation Contribution (+/-): 0.1259 % / 7.9894 %
||T1||/||T2|| : 3.3649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.950968 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.185890 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.173653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191713
Printed all double excitations greater than 0.056975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5399 %
Double Excitation Contribution (+/-): 18.7560 % / 77.7042 %
||T1||/||T2|| : 0.1916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.083174 |
| 6 5 | 1 2 | 16 | | -0.160625 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.612544 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.424605 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.585027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.037629
Printed all double excitations greater than 0.196428
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379572 10.328669
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379572 10.328671
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.842070210236301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0610 %
Double Excitation Contribution (+/-): 0.1262 % / 7.8128 %
||T1||/||T2|| : 3.4053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.951882 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.184038 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.170599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191897
Printed all double excitations greater than 0.056352
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.649979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4086838882 11.1208543018
2 0.5365016658 14.5989529584
3 0.5671855723 15.4339045252
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.812958000168919
@@ 3 2 -108.685140222515642
@@ 3 3 -108.654456316090901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.1832 %
Double Excitation Contribution : 63.8168 %
||T1||/||T2|| : 0.7530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.594646 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.219456 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.600305 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.430606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.120305
Printed all double excitations greater than 0.159771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9921 %
Double Excitation Contribution : 61.0079 %
||T1||/||T2|| : 0.7995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.619425 |
+-----------------------------------------------------------------------------+
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.523656 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.526649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.124887
Printed all double excitations greater than 0.156215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5040 %
Double Excitation Contribution : 81.4960 %
||T1||/||T2|| : 0.4765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | -0.425297 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.284347 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.447726 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.697693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.086033
Printed all double excitations greater than 0.180550
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= 0.567186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410709 11.175971
2 0.510448 13.889983
3 0.538671 14.657983
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= 0.538671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411370 11.193937
2 0.511405 13.916050
3 0.539389 14.677520
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= 0.539389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411352 11.193447
2 0.511381 13.915398
3 0.539374 14.677112
Converged root to diff. 0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.682267923131761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.4540 %
Double Excitation Contribution : 62.5460 %
||T1||/||T2|| : 0.7738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.605124 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.217865 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.594685 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.424473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.122399
Printed all double excitations greater than 0.158172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0373 %
Double Excitation Contribution : 99.9627 %
||T1||/||T2|| : 0.0193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.013649 |
| 4 2 | 1 1 | 7 | | -0.013650 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493187 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493186 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493185 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.003861
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.6746 %
Double Excitation Contribution : 60.3254 %
||T1||/||T2|| : 0.8110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.624932 |
+-----------------------------------------------------------------------------+
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.531898 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.510333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.125976
Printed all double excitations greater than 0.155339
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= 0.511381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411984 11.210665
2 0.512303 13.940485
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= 0.512303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411963 11.210095
2 0.512273 13.939670
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.709368412219547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7562 %
Double Excitation Contribution : 62.2438 %
||T1||/||T2|| : 0.7788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.607587 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.217502 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.593335 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.422993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.122892
Printed all double excitations greater than 0.157790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0373 %
Double Excitation Contribution : 99.9627 %
||T1||/||T2|| : 0.0193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.013665 |
| 4 2 | 1 1 | 7 | | -0.013665 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493171 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493171 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493170 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.003865
Printed all double excitations greater than 0.199963
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414098 11.268183
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414054 11.266987
Converged root to diff. 0.000044 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.807587716929234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.7825 %
Double Excitation Contribution : 61.2175 %
||T1||/||T2|| : 0.7959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.615886 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.216242 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.588745 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.417927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.124551
Printed all double excitations greater than 0.156483
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.571044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3779261004 10.2838923199
2 0.4228430220 11.5061439309
3 0.4786267212 13.0240956026
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.843715787995322
@@ 3 2 -108.798798866402024
@@ 3 3 -108.743015167197996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2491 %
Double Excitation Contribution (+/-): 0.1251 % / 8.6258 %
||T1||/||T2|| : 3.2291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.947661 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.192400 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.184255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191049
Printed all double excitations greater than 0.059164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8790 %
Double Excitation Contribution (+/-): 19.3332 % / 76.7878 %
||T1||/||T2|| : 0.2009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.082016 |
| 7 5 | 1 2 | 16 | | 0.171272 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.612624 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.431191 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.574395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.039391
Printed all double excitations greater than 0.196083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3955 %
Double Excitation Contribution (+/-): 29.2978 % / 37.3068 %
||T1||/||T2|| : 0.7081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.572786 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.401731 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.533070 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.432278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.115578
Printed all double excitations greater than 0.163223
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= 0.478627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378762 10.306625
2 0.426044 11.593242
3 0.481962 13.114850
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= 0.481962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378747 10.306219
2 0.425931 11.590184
3 0.481848 13.111740
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= 0.481848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378747 10.306231
2 0.425935 11.590286
3 0.481852 13.111847
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.739790370510747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6595 %
Double Excitation Contribution (+/-): 0.1255 % / 8.2150 %
||T1||/||T2|| : 3.3151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.949797 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.188238 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.177474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191478
Printed all double excitations greater than 0.057760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6530 %
Double Excitation Contribution (+/-): 18.9638 % / 77.3832 %
||T1||/||T2|| : 0.1947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.082740 |
| 7 5 | 1 2 | 16 | | 0.164282 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.612564 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.426989 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.581331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.038226
Printed all double excitations greater than 0.196313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6894 %
Double Excitation Contribution (+/-): 29.9915 % / 38.3192 %
||T1||/||T2|| : 0.6811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.557956 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.412058 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.539286 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.434880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.112587
Printed all double excitations greater than 0.165301
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= 0.425935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379200 10.318563
2 0.427767 11.640144
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= 0.427767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379200 10.318556
2 0.427710 11.638585
Converged root to diff. 0.000057 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.793931733825559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8846 %
Double Excitation Contribution (+/-): 0.1259 % / 7.9894 %
||T1||/||T2|| : 3.3649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.950968 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.185889 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.173654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191713
Printed all double excitations greater than 0.056975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5399 %
Double Excitation Contribution (+/-): 18.7560 % / 77.7042 %
||T1||/||T2|| : 0.1916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.083174 |
| 7 5 | 1 2 | 16 | | 0.160625 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.612539 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.424605 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.585032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.037629
Printed all double excitations greater than 0.196428
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379572 10.328670
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379572 10.328671
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.842070204538445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0610 %
Double Excitation Contribution (+/-): 0.1262 % / 7.8128 %
||T1||/||T2|| : 3.4053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.951882 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.184038 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.170599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191897
Printed all double excitations greater than 0.056352
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.622842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4722875006 12.8515966359
2 0.5293430345 14.4041566896
3 0.5477866487 14.9060329617
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.749354387771817
@@ 4 2 -108.692298853894982
@@ 4 3 -108.673855239698213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.493859 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.493859 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.493859 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.493859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
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 : 14.4042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0763 %
Double Excitation Contribution : 99.9237 %
||T1||/||T2|| : 0.0276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.012935 |
| 2 3 | 2 1 | 7 | | -0.005943 |
| 3 2 | 1 1 | 4 | | 0.012935 |
| 3 2 | 2 1 | 5 | | -0.005943 |
| 4 1 | 1 3 | 3 | | 0.018706 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.619460 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.239711 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.485969 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.239711 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.485969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.005523
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2373 %
Double Excitation Contribution : 99.7627 %
||T1||/||T2|| : 0.0488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.029192 |
| 2 3 | 2 1 | 7 | | 0.011953 |
| 3 2 | 1 1 | 4 | | -0.029192 |
| 3 2 | 2 1 | 5 | | 0.011953 |
| 4 1 | 1 3 | 3 | | -0.017221 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.566290 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.496233 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.245671 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.496233 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.245671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.009743
Printed all double excitations greater than 0.199763
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= 0.547787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473930 12.896278
2 0.532331 14.485468
3 0.549857 14.962359
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= 0.549857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473885 12.895070
2 0.532252 14.483305
3 0.549800 14.960831
Converged root to diff. 0.000056 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.671841458403676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.493853 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.493853 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.493853 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.493853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
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 : 14.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0740 %
Double Excitation Contribution : 99.9260 %
||T1||/||T2|| : 0.0272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.012889 |
| 2 3 | 2 1 | 7 | | -0.005845 |
| 3 2 | 1 1 | 4 | | 0.012889 |
| 3 2 | 2 1 | 5 | | -0.005845 |
| 4 1 | 1 3 | 3 | | 0.018247 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.601584 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.248697 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.492722 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.248697 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.492722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.005442
Printed all double excitations greater than 0.199926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2582 %
Double Excitation Contribution : 99.7418 %
||T1||/||T2|| : 0.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.030624 |
| 2 3 | 2 1 | 7 | | 0.012467 |
| 3 2 | 1 1 | 4 | | -0.030624 |
| 3 2 | 2 1 | 5 | | 0.012467 |
| 4 1 | 1 3 | 3 | | -0.017582 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.575376 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.497234 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.232474 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.497234 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.232474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.010163
Printed all double excitations greater than 0.199742
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= 0.532252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474260 12.905268
2 0.532922 14.501555
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= 0.532922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474246 12.904881
2 0.532897 14.500878
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.688744409884166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.493852 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.493852 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.493852 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.493852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
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 : 14.5009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0737 %
Double Excitation Contribution : 99.9263 %
||T1||/||T2|| : 0.0272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.012910 |
| 2 3 | 2 1 | 7 | | -0.005839 |
| 3 2 | 1 1 | 4 | | 0.012910 |
| 3 2 | 2 1 | 5 | | -0.005839 |
| 4 1 | 1 3 | 3 | | 0.018140 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.597426 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.250436 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494389 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.250436 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.494389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.005430
Printed all double excitations greater than 0.199926
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475467 12.938123
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475442 12.937441
Converged root to diff. 0.000025 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.746199666889680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.493848 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.493848 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.493848 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.493848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.614076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3988050327 10.8520369691
2 0.4506587509 12.2630484176
3 0.5177073785 14.0875343853
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.822836855675462
@@ 4 2 -108.770983137480371
@@ 4 3 -108.703934509832933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1254 %
Double Excitation Contribution (+/-): 0.0474 % / 99.8272 %
||T1||/||T2|| : 0.0354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.024231 |
| 3 2 | 1 1 | 4 | | 0.024231 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.493529 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.489996 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493529 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.489996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.007084
Printed all double excitations greater than 0.199875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3490 %
Double Excitation Contribution (+/-): 0.1445 % / 99.5064 %
||T1||/||T2|| : 0.0592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.040124 |
| 3 2 | 1 1 | 4 | | -0.040124 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.475425 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.494317 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.475425 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.494317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.011816
Printed all double excitations greater than 0.199651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1610 %
Double Excitation Contribution (+/-): 0.4895 % / 99.3495 %
||T1||/||T2|| : 0.0402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.025597 |
| 2 3 | 2 1 | 7 | | -0.012233 |
| 3 2 | 1 1 | 4 | | -0.025597 |
| 3 2 | 2 1 | 5 | | 0.012233 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.217459 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.928647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.008024
Printed all double excitations greater than 0.199839
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= 0.517707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401074 10.913777
2 0.453530 12.341175
3 0.521515 14.191158
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= 0.521515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400987 10.911402
2 0.453421 12.338206
3 0.521371 14.187216
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= 0.521371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400990 10.911492
2 0.453425 12.338318
3 0.521376 14.187366
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.700265758069420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1258 %
Double Excitation Contribution (+/-): 0.0473 % / 99.8269 %
||T1||/||T2|| : 0.0355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.024270 |
| 3 2 | 1 1 | 4 | | 0.024270 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.493572 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.489933 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493572 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.489933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.007094
Printed all double excitations greater than 0.199874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3559 %
Double Excitation Contribution (+/-): 0.1425 % / 99.5017 %
||T1||/||T2|| : 0.0598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.040501 |
| 3 2 | 1 1 | 4 | | -0.040501 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.477379 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.493709 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.477379 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.493709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.011931
Printed all double excitations greater than 0.199644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1636 %
Double Excitation Contribution (+/-): 0.5005 % / 99.3359 %
||T1||/||T2|| : 0.0405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.025838 |
| 2 3 | 2 1 | 7 | | -0.012255 |
| 3 2 | 1 1 | 4 | | -0.025838 |
| 3 2 | 2 1 | 5 | | 0.012255 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.218926 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.929695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.008088
Printed all double excitations greater than 0.199836
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= 0.453425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402514 10.952961
2 0.455322 12.389935
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= 0.455322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402472 10.951824
2 0.455271 12.388545
Converged root to diff. 0.000051 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.766371215679939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1263 %
Double Excitation Contribution (+/-): 0.0473 % / 99.8264 %
||T1||/||T2|| : 0.0356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.024315 |
| 3 2 | 1 1 | 4 | | 0.024315 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.493632 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.489858 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493632 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.489858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.007107
Printed all double excitations greater than 0.199874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3605 %
Double Excitation Contribution (+/-): 0.1412 % / 99.4983 %
||T1||/||T2|| : 0.0602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.040756 |
| 3 2 | 1 1 | 4 | | -0.040756 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.478631 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.493266 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.478631 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.493266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.012009
Printed all double excitations greater than 0.199639
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403616 10.982959
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403592 10.982294
Converged root to diff. 0.000024 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.818049989950723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1266 %
Double Excitation Contribution (+/-): 0.0473 % / 99.8260 %
||T1||/||T2|| : 0.0356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.024353 |
| 3 2 | 1 1 | 4 | | 0.024353 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.493690 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.489789 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493690 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.489789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.007118
Printed all double excitations greater than 0.199873
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.722340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2550870477 6.9412716615
2 0.3987055762 10.8493306193
3 0.6902867663 18.7836584126
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.966554840672046
@@ 5 2 -108.822936312202174
@@ 5 3 -108.531355122064284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3031 %
Double Excitation Contribution : 3.6969 %
||T1||/||T2|| : 5.1039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.691326 |
| 7 3 | 1 1 | 22 | | 0.691326 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040585 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040585 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.062008 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.064429 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.062008 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.064429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196268
Printed all double excitations greater than 0.038455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8994 %
Double Excitation Contribution : 3.1006 %
||T1||/||T2|| : 5.5904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.345373 |
| 6 2 | 1 1 | 19 | | 0.634093 |
| 7 3 | 1 1 | 22 | | 0.634093 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.039563 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.039563 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.061135 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196875
Printed all double excitations greater than 0.035217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7836 %
Double Excitation Contribution : 9.2164 %
||T1||/||T2|| : 3.1385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.885930 |
| 6 2 | 1 1 | 19 | | 0.205909 |
| 7 3 | 1 1 | 22 | | 0.205909 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.069112 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.061685 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.106459 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.106459 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.101881 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.077837 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.101881 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.077837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.190561
Printed all double excitations greater than 0.060717
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= 0.690287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255741 6.959067
2 0.400682 10.903125
3 0.690824 18.798268
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= 0.690824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255731 6.958786
2 0.400652 10.902307
3 0.690815 18.798043
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.530826510778581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3049 %
Double Excitation Contribution : 3.6951 %
||T1||/||T2|| : 5.1052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.691319 |
| 7 3 | 1 1 | 22 | | 0.691319 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040578 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040578 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.061910 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.064230 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061910 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.064230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196270
Printed all double excitations greater than 0.038445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8907 %
Double Excitation Contribution : 3.1093 %
||T1||/||T2|| : 5.5823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.348515 |
| 6 2 | 1 1 | 19 | | 0.633118 |
| 7 3 | 1 1 | 22 | | 0.633118 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.039685 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.039685 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.061094 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196866
Printed all double excitations greater than 0.035266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8270 %
Double Excitation Contribution : 9.1730 %
||T1||/||T2|| : 3.1467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.885344 |
| 6 2 | 1 1 | 19 | | 0.207360 |
| 7 3 | 1 1 | 22 | | 0.207360 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.069070 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.061549 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.106246 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.106246 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.101274 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.077712 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.101274 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.077712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190606
Printed all double excitations greater than 0.060574
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= 0.400652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260629 7.092082
2 0.414466 11.278205
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= 0.414466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260432 7.086704
2 0.413939 11.263847
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= 0.413939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260439 7.086905
2 0.413958 11.264357
Converged root to diff. -0.000019 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.807684354894434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3222 %
Double Excitation Contribution : 3.6778 %
||T1||/||T2|| : 5.1176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.691282 |
| 7 3 | 1 1 | 22 | | 0.691282 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.039468 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040530 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040530 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.039468 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.061229 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.062627 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061229 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.062627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196288
Printed all double excitations greater than 0.038355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8325 %
Double Excitation Contribution : 3.1675 %
||T1||/||T2|| : 5.5290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.370912 |
| 6 2 | 1 1 | 19 | | 0.625945 |
| 7 3 | 1 1 | 22 | | 0.625945 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.040550 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.040550 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.060667 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.060667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196807
Printed all double excitations greater than 0.035595
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262500 7.142997
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262475 7.142321
Converged root to diff. 0.000025 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.959166413816149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3304 %
Double Excitation Contribution : 3.6696 %
||T1||/||T2|| : 5.1236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.691269 |
| 7 3 | 1 1 | 22 | | 0.691269 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.040244 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040495 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040495 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.040244 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.060901 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.061937 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.060901 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.061937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196296
Printed all double excitations greater than 0.038312
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.558236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1453099721 3.9540854800
2 0.1972055325 5.3662355121
3 0.5515315268 15.0079362806
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.076331916268671
@@ 5 2 -109.024436355893613
@@ 5 3 -108.670110361519406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4731 %
Double Excitation Contribution (+/-): 0.1338 % / 0.3931 %
||T1||/||T2|| : 13.7406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698724 |
| 7 3 | 1 1 | 22 | | 0.698724 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016569 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4472 %
Double Excitation Contribution (+/-): 0.0854 % / 0.4675 %
||T1||/||T2|| : 13.4120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.700690 |
| 7 3 | 1 1 | 22 | | 0.700690 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.015034 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.015034 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016948 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5107 %
Double Excitation Contribution (+/-): 0.2435 % / 2.2457 %
||T1||/||T2|| : 6.2588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.960956 |
| 5 1 | 2 3 | 14 | | -0.203386 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.048940 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.048940 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.068624 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.068624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197495
Printed all double excitations greater than 0.031555
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= 0.551532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145345 3.955050
2 0.197284 5.368371
3 0.551546 15.008328
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.670095975133648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4731 %
Double Excitation Contribution (+/-): 0.1338 % / 0.3931 %
||T1||/||T2|| : 13.7406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698724 |
| 7 3 | 1 1 | 22 | | 0.698724 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016569 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4472 %
Double Excitation Contribution (+/-): 0.0854 % / 0.4675 %
||T1||/||T2|| : 13.4120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.700690 |
| 7 3 | 1 1 | 22 | | 0.700690 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.015034 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.015034 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016948 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5107 %
Double Excitation Contribution (+/-): 0.2435 % / 2.2457 %
||T1||/||T2|| : 6.2588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.960957 |
| 5 1 | 2 3 | 14 | | -0.203386 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.048940 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.048940 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.068624 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.068624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197495
Printed all double excitations greater than 0.031555
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= 0.197284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147066 4.001868
2 0.200813 5.464404
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= 0.200813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147053 4.001505
2 0.200785 5.463633
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.020857074673032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4768 %
Double Excitation Contribution (+/-): 0.1333 % / 0.3899 %
||T1||/||T2|| : 13.7888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698620 |
| 7 3 | 1 1 | 22 | | 0.698620 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016368 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4471 %
Double Excitation Contribution (+/-): 0.0843 % / 0.4686 %
||T1||/||T2|| : 13.4113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.700591 |
| 7 3 | 1 1 | 22 | | 0.700591 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014954 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014954 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016796 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014872
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147273 4.007490
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147272 4.007469
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 -109.074370120239678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4773 %
Double Excitation Contribution (+/-): 0.1332 % / 0.3895 %
||T1||/||T2|| : 13.7957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698610 |
| 7 3 | 1 1 | 22 | | 0.698610 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016347 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014459
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.739802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2516615111 6.8480580694
2 0.6067237435 16.5097928941
3 0.6734965192 18.3267725492
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.969980377255666
@@ 6 2 -108.614918144838470
@@ 6 3 -108.548145369112135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0197 %
Double Excitation Contribution : 6.9803 %
||T1||/||T2|| : 3.6505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.958959 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.071218 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.164749 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.099692 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.192893
Printed all double excitations greater than 0.052841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3053 %
Double Excitation Contribution : 11.6947 %
||T1||/||T2|| : 2.7479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.899637 |
| 6 1 | 1 2 | 4 | | 0.197230 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.246259 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.090132 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.108155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.187942
Printed all double excitations greater than 0.068395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1230 %
Double Excitation Contribution : 64.8770 %
||T1||/||T2|| : 0.7358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | -0.314503 |
| 6 1 | 1 2 | 4 | | 0.474943 |
| 6 1 | 1 3 | 7 | | -0.120116 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.576139 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.210506 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.472273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.118529
Printed all double excitations greater than 0.161092
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= 0.673497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252216 6.863146
2 0.607810 16.539355
3 0.675864 18.391205
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= 0.675864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252197 6.862642
2 0.607774 16.538360
3 0.675784 18.389016
Converged root to diff. 0.000080 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.545857958379273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0529 %
Double Excitation Contribution : 6.9471 %
||T1||/||T2|| : 3.6598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.959128 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.070920 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.164338 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.099418 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.192928
Printed all double excitations greater than 0.052715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6483 %
Double Excitation Contribution : 11.3517 %
||T1||/||T2|| : 2.7945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.901976 |
| 6 1 | 1 2 | 4 | | 0.194807 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.241174 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.090226 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.105041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.188306
Printed all double excitations greater than 0.067385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1692 %
Double Excitation Contribution : 64.8308 %
||T1||/||T2|| : 0.7365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | -0.307906 |
| 6 1 | 1 2 | 4 | | 0.479584 |
| 6 1 | 1 3 | 7 | | -0.120893 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.576181 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.209576 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.472121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.118607
Printed all double excitations greater than 0.161035
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= 0.607774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252732 6.877185
2 0.608803 16.566364
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= 0.608803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252724 6.876982
2 0.608788 16.565955
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.612854218138310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0859 %
Double Excitation Contribution : 6.9141 %
||T1||/||T2|| : 3.6692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.959296 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.070636 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.163926 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.099134 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.192962
Printed all double excitations greater than 0.052589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9689 %
Double Excitation Contribution : 11.0311 %
||T1||/||T2|| : 2.8399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.904176 |
| 6 1 | 1 2 | 4 | | 0.192468 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.236317 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.090270 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.102031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.188647
Printed all double excitations greater than 0.066426
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255073 6.940876
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255060 6.940535
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.966581895634548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2355 %
Double Excitation Contribution : 6.7645 %
||T1||/||T2|| : 3.7126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.960052 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.069393 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.162031 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.097791 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.065640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.193117
Printed all double excitations greater than 0.052017
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.715924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2052417195 5.5849112855
2 0.5589247717 15.2091167063
3 0.6285385148 17.1034030158
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.016400168846047
@@ 6 2 -108.662717116686281
@@ 6 3 -108.593103373599035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5907 %
Double Excitation Contribution (+/-): 0.2503 % / 1.1590 %
||T1||/||T2|| : 8.3640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.986423 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033220 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.059510 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028819 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2662 %
Double Excitation Contribution (+/-): 0.1380 % / 1.5958 %
||T1||/||T2|| : 7.5283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.955388 |
| 5 2 | 2 1 | 11 | | -0.198665 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.077625 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.054367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198259
Printed all double excitations greater than 0.026335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3019 %
Double Excitation Contribution (+/-): 15.0970 % / 70.6012 %
||T1||/||T2|| : 0.4085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.088860 |
| 5 2 | 1 1 | 10 | | -0.119527 |
| 6 1 | 1 2 | 4 | | 0.334542 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.531880 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.378301 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.611545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.075636
Printed all double excitations greater than 0.185147
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= 0.628539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205978 5.604951
2 0.560025 15.239062
3 0.632048 17.198901
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= 0.632048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205955 5.604317
2 0.559988 15.238057
3 0.631915 17.195292
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= 0.631915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205956 5.604341
2 0.559990 15.238095
3 0.631920 17.195424
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.589721679167951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5967 %
Double Excitation Contribution (+/-): 0.2489 % / 1.1544 %
||T1||/||T2|| : 8.3821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.986427 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033313 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.059340 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028734 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3146 %
Double Excitation Contribution (+/-): 0.1356 % / 1.5499 %
||T1||/||T2|| : 7.6376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.955439 |
| 5 2 | 2 1 | 11 | | -0.199121 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.075563 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.025986 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.053688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5667 %
Double Excitation Contribution (+/-): 14.8546 % / 70.5786 %
||T1||/||T2|| : 0.4129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.089147 |
| 5 2 | 1 1 | 10 | | -0.110007 |
| 6 1 | 1 2 | 4 | | 0.341712 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.529841 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.375189 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.613584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.076333
Printed all double excitations greater than 0.184860
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= 0.559990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206508 5.619368
2 0.560818 15.260642
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= 0.560818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206503 5.619231
2 0.560810 15.260429
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.660831442460065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6011 %
Double Excitation Contribution (+/-): 0.2478 % / 1.1510 %
||T1||/||T2|| : 8.3956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.986430 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033382 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.059210 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028668 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3496 %
Double Excitation Contribution (+/-): 0.1335 % / 1.5169 %
||T1||/||T2|| : 7.7195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.955480 |
| 5 2 | 2 1 | 11 | | -0.199426 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.074061 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.025825 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.053159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025694
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208760 5.680660
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208751 5.680398
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.012891078783881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6232 %
Double Excitation Contribution (+/-): 0.2431 % / 1.1337 %
||T1||/||T2|| : 8.4637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.986460 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033567 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.058519 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028363 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023467
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.739802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2516615111 6.8480580694
2 0.6067237435 16.5097928941
3 0.6734965192 18.3267725492
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.969980377255652
@@ 7 2 -108.614918144838470
@@ 7 3 -108.548145369112135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0197 %
Double Excitation Contribution : 6.9803 %
||T1||/||T2|| : 3.6505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.958959 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.071218 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.164749 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.099692 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.192893
Printed all double excitations greater than 0.052841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3053 %
Double Excitation Contribution : 11.6947 %
||T1||/||T2|| : 2.7479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.899637 |
| 7 1 | 1 2 | 4 | | 0.197230 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.246259 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.108155 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.090132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.187942
Printed all double excitations greater than 0.068395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1230 %
Double Excitation Contribution : 64.8770 %
||T1||/||T2|| : 0.7358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | -0.314503 |
| 7 1 | 1 2 | 4 | | 0.474943 |
| 7 1 | 1 3 | 7 | | -0.120116 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.576139 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.210506 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.472273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.118529
Printed all double excitations greater than 0.161092
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= 0.673497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252216 6.863146
2 0.607810 16.539355
3 0.675864 18.391205
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= 0.675864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252197 6.862642
2 0.607774 16.538360
3 0.675784 18.389016
Converged root to diff. 0.000080 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.545857958379273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0529 %
Double Excitation Contribution : 6.9471 %
||T1||/||T2|| : 3.6598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.959128 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.070920 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.164338 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.099418 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.192928
Printed all double excitations greater than 0.052715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6483 %
Double Excitation Contribution : 11.3517 %
||T1||/||T2|| : 2.7945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.901976 |
| 7 1 | 1 2 | 4 | | 0.194807 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.241174 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.105041 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.090226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.188306
Printed all double excitations greater than 0.067385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1692 %
Double Excitation Contribution : 64.8308 %
||T1||/||T2|| : 0.7365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | -0.307906 |
| 7 1 | 1 2 | 4 | | 0.479584 |
| 7 1 | 1 3 | 7 | | -0.120893 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.576181 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.209576 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.472121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.118607
Printed all double excitations greater than 0.161035
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= 0.607774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252732 6.877185
2 0.608803 16.566364
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= 0.608803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252724 6.876982
2 0.608788 16.565955
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.612854218138310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0859 %
Double Excitation Contribution : 6.9141 %
||T1||/||T2|| : 3.6692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.959296 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.070636 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.163926 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.099134 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.192962
Printed all double excitations greater than 0.052589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9689 %
Double Excitation Contribution : 11.0311 %
||T1||/||T2|| : 2.8399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.904176 |
| 7 1 | 1 2 | 4 | | 0.192468 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.236317 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.102031 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.090270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.188647
Printed all double excitations greater than 0.066426
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255073 6.940876
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255060 6.940535
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.966581895634548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2355 %
Double Excitation Contribution : 6.7645 %
||T1||/||T2|| : 3.7126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.960052 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.069393 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.162031 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.097791 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.065640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.193117
Printed all double excitations greater than 0.052017
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.715924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2052417195 5.5849112855
2 0.5589247717 15.2091167063
3 0.6285385148 17.1034030158
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.016400168846047
@@ 7 2 -108.662717116686281
@@ 7 3 -108.593103373599035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5907 %
Double Excitation Contribution (+/-): 0.2503 % / 1.1590 %
||T1||/||T2|| : 8.3640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.986423 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033220 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028819 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.059510 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2662 %
Double Excitation Contribution (+/-): 0.1380 % / 1.5958 %
||T1||/||T2|| : 7.5283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.955388 |
| 5 3 | 2 1 | 12 | | -0.198665 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.077625 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.054367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198259
Printed all double excitations greater than 0.026335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3019 %
Double Excitation Contribution (+/-): 15.0970 % / 70.6012 %
||T1||/||T2|| : 0.4085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.088860 |
| 5 3 | 1 1 | 11 | | -0.119527 |
| 7 1 | 1 2 | 4 | | 0.334542 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.531880 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.378301 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.611545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.075636
Printed all double excitations greater than 0.185147
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= 0.628539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205978 5.604951
2 0.560025 15.239062
3 0.632048 17.198901
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= 0.632048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205955 5.604317
2 0.559988 15.238057
3 0.631915 17.195292
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= 0.631915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205956 5.604341
2 0.559990 15.238095
3 0.631920 17.195424
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.589721679167951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5967 %
Double Excitation Contribution (+/-): 0.2489 % / 1.1544 %
||T1||/||T2|| : 8.3821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.986427 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033313 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028734 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.059340 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3146 %
Double Excitation Contribution (+/-): 0.1356 % / 1.5499 %
||T1||/||T2|| : 7.6376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.955439 |
| 5 3 | 2 1 | 12 | | -0.199121 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.075563 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.025986 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.053688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5667 %
Double Excitation Contribution (+/-): 14.8546 % / 70.5786 %
||T1||/||T2|| : 0.4129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.089147 |
| 5 3 | 1 1 | 11 | | -0.110007 |
| 7 1 | 1 2 | 4 | | 0.341712 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.529841 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.375189 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.613584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.076333
Printed all double excitations greater than 0.184860
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= 0.559990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206508 5.619368
2 0.560818 15.260642
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= 0.560818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206503 5.619231
2 0.560810 15.260429
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.660831442460065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6011 %
Double Excitation Contribution (+/-): 0.2478 % / 1.1510 %
||T1||/||T2|| : 8.3956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.986430 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033382 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028668 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.059210 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3496 %
Double Excitation Contribution (+/-): 0.1335 % / 1.5169 %
||T1||/||T2|| : 7.7195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.955480 |
| 5 3 | 2 1 | 12 | | -0.199426 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.074061 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.025825 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.053159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025694
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208760 5.680660
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208751 5.680398
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.012891078783881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6232 %
Double Excitation Contribution (+/-): 0.2431 % / 1.1337 %
||T1||/||T2|| : 8.4637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.986460 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033567 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028363 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.058519 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023467
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.950183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2317661173 6.3066768639
2 0.2494853252 6.7888410386
3 0.8271022359 22.5065967216
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.989875771085806
@@ 8 2 -108.972156563161761
@@ 8 3 -108.394539652470044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9802 %
Double Excitation Contribution : 2.0198 %
||T1||/||T2|| : 6.9649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.696894 |
| 7 2 | 1 1 | 4 | | 0.696894 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006796 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006796 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010628 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010628 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.005718 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007189 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.005718 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007189 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014735 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.008059 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014735 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.008059 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012428 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006556 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022610 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011659 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.021651 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.016555 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014513 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016580 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015815 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012428 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006556 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.021651 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.016555 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022610 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011659 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014513 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015815 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016580 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.008549 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.008549 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022312 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006263 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022312 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009064 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005907 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006856 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011227 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008496 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013137 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011227 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006079 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013362 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006801 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006839 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013362 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023915 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007981 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006839 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023915 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006801 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006623 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008760 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006263 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022312 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022312 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009064 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005907 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006856 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008496 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013137 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011227 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011227 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006801 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006079 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013362 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006839 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013362 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007981 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023915 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006801 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006839 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023915 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006623 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008760 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012428 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.007526 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.008512 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014513 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006125 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.005854 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014238 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006556 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.011767 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008744 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.020001 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009159 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006981 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007547 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.006566 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.013408 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006498 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020766 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006166 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.005934 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006450 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006556 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.007526 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.008512 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.006566 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012428 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.013408 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.005854 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.011767 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008744 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020766 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009159 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006981 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007547 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006450 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.005934 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006498 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014513 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.020001 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006125 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014238 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197970
Printed all double excitations greater than 0.005685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2872 %
Double Excitation Contribution : 3.7128 %
||T1||/||T2|| : 5.0925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.691379 |
| 7 2 | 1 1 | 4 | | 0.691379 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.062711 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.066316 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.062711 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.066316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196252
Printed all double excitations greater than 0.038537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0674 %
Double Excitation Contribution : 99.9326 %
||T1||/||T2|| : 0.0260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.016831 |
| 6 3 | 2 1 | 8 | | 0.007167 |
| 7 2 | 1 1 | 4 | | 0.016831 |
| 7 2 | 2 1 | 5 | | -0.007167 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684296 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.005193
Printed all double excitations greater than 0.199933
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= 0.827102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235015 6.395087
2 0.252744 6.877501
3 0.833462 22.679660
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= 0.833462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234864 6.390982
2 0.252591 6.873354
3 0.833152 22.671230
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= 0.833152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234871 6.391177
2 0.252598 6.873550
3 0.833168 22.671644
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.388474288079365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9583 %
Double Excitation Contribution : 2.0417 %
||T1||/||T2|| : 6.9266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.696753 |
| 7 2 | 1 1 | 4 | | 0.696753 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006805 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006805 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010684 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010684 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.005810 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007245 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.005810 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007245 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014774 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.008090 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014774 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.008090 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012425 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006555 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.023256 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012042 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.022182 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.016891 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014506 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016603 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015818 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012425 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006555 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.022182 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.016891 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.023256 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012042 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014506 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015818 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016603 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.008575 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.008575 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022312 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006332 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022312 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009055 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005875 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006863 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011237 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008499 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013142 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011237 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006145 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013392 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006805 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006826 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013392 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023916 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007986 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006826 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023916 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006805 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006640 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008769 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006332 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022312 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022312 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009055 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005875 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006863 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008499 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013142 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011237 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011237 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006805 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006145 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013392 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006826 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013392 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007986 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023916 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006805 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006826 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023916 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006640 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008769 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012425 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.008252 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.008904 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014506 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006120 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.005800 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014217 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006555 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.011445 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008747 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019973 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009151 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006990 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007540 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.007179 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.013753 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006397 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020758 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006171 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.005922 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006437 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006555 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.008252 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.008904 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.007179 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012425 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.013753 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.005800 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.011445 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008747 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020758 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009151 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006990 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007540 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006437 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.005922 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006397 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014506 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019973 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006120 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014217 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.005716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2955 %
Double Excitation Contribution : 3.7045 %
||T1||/||T2|| : 5.0985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.691347 |
| 7 2 | 1 1 | 4 | | 0.691347 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.062328 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.065280 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.062328 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.065280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196261
Printed all double excitations greater than 0.038494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0670 %
Double Excitation Contribution : 99.9330 %
||T1||/||T2|| : 0.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.016726 |
| 6 3 | 2 1 | 8 | | 0.007268 |
| 7 2 | 1 1 | 4 | | 0.016726 |
| 7 2 | 2 1 | 5 | | -0.007268 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684318 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.005178
Printed all double excitations greater than 0.199933
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= 0.252598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244660 6.657545
2 0.262598 7.145660
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= 0.262598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244541 6.654310
2 0.262474 7.142280
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= 0.262474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244543 6.654350
2 0.262475 7.142321
Converged root to diff. -0.000001 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.959166417141418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8950 %
Double Excitation Contribution : 2.1050 %
||T1||/||T2|| : 6.8195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.696322 |
| 7 2 | 1 1 | 4 | | 0.696322 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006842 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006842 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010886 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010886 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006094 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007418 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006094 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007418 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014905 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.008199 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014905 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.008199 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012398 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006545 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.025054 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013109 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.023649 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017818 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014466 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016632 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015787 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012398 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006545 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.023649 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017818 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.025054 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013109 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014466 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015787 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016632 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.008672 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.008672 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022293 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006535 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022293 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008973 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006881 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011265 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008501 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013154 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011265 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006356 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013469 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006818 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006784 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013469 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023893 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007995 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006784 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023893 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006818 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006682 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008792 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006535 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022293 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022293 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008973 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006881 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008501 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013154 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011265 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011265 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006818 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006356 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013469 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006784 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013469 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007995 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023893 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006818 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006784 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023893 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006682 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008792 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012398 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.010396 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010030 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014466 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006109 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014139 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006545 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010382 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008755 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019824 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009118 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007030 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007516 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.008991 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.014739 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006059 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020669 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006186 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.005885 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006396 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006545 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.010396 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010030 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.008991 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012398 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.014739 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010382 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008755 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020669 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009118 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007030 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007516 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006396 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.005885 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006059 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014466 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019824 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006109 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014139 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.005803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3305 %
Double Excitation Contribution : 3.6695 %
||T1||/||T2|| : 5.1237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.691269 |
| 7 2 | 1 1 | 4 | | 0.691269 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.060910 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.061932 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.060910 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.061932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196296
Printed all double excitations greater than 0.038312
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244754 6.660100
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244752 6.660034
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.976890139843817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8936 %
Double Excitation Contribution : 2.1064 %
||T1||/||T2|| : 6.8173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.696315 |
| 7 2 | 1 1 | 4 | | 0.696315 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006843 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006843 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010892 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010892 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006101 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007425 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006101 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007425 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014909 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.008204 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014909 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.008204 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012397 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006545 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.025085 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013136 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.023675 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017842 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014465 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016631 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015786 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012397 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006545 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.023675 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017842 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.025085 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013136 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014465 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015786 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016631 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.008676 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.008676 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022293 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006536 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022293 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008971 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006882 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011266 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008501 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013154 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011266 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006359 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013470 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006819 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006784 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013470 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023894 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007995 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006784 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023894 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006819 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006684 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008793 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006536 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022293 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022293 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008971 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006882 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008501 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013154 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011266 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011266 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006819 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006359 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013470 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006784 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013470 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007995 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023894 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006819 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006784 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023894 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006684 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008793 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012397 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.010433 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010054 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014465 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006110 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014138 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006545 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010364 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008755 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019818 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009117 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007032 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007516 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.009023 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.014760 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006054 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020663 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006186 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.005886 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006396 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006545 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.010433 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010054 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.009023 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012397 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.014760 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010364 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008755 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020663 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009117 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007032 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007516 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006396 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.005886 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006054 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014465 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019818 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006110 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014138 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.005805
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.764992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1943473015 5.2884590922
2 0.2239015605 6.0926713872
3 0.6732918842 18.3212041459
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.027294586822620
@@ 8 2 -108.997740327883960
@@ 8 3 -108.548350004172960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4478 %
Double Excitation Contribution (+/-): 0.0862 % / 0.4660 %
||T1||/||T2|| : 13.4198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700767 |
| 7 2 | 1 1 | 4 | | 0.700767 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.017048 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.017048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.014862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9346 %
Double Excitation Contribution (+/-): 0.1074 % / 0.9580 %
||T1||/||T2|| : 9.6364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700004 |
| 7 2 | 1 1 | 4 | | -0.700004 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.031619 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.033540 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.031619 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.033540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0767 %
Double Excitation Contribution (+/-): 0.3753 % / 98.5481 %
||T1||/||T2|| : 0.1043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.043898 |
| 8 1 | 1 3 | 3 | | -0.093041 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692643 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.020752
Printed all double excitations greater than 0.198920
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= 0.673292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195711 5.325566
2 0.225520 6.136700
3 0.676365 18.404837
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= 0.676365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195669 5.324428
2 0.225473 6.135420
3 0.676264 18.402083
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= 0.676264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195671 5.324466
2 0.225474 6.135462
3 0.676267 18.402171
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.545374512741148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4474 %
Double Excitation Contribution (+/-): 0.0858 % / 0.4668 %
||T1||/||T2|| : 13.4154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700731 |
| 7 2 | 1 1 | 4 | | 0.700731 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.017000 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.017000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.014867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9410 %
Double Excitation Contribution (+/-): 0.1071 % / 0.9519 %
||T1||/||T2|| : 9.6658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.699993 |
| 7 2 | 1 1 | 4 | | -0.699993 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.031454 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.033149 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.031454 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.033149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0850 %
Double Excitation Contribution (+/-): 0.3734 % / 98.5416 %
||T1||/||T2|| : 0.1047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.044155 |
| 8 1 | 1 3 | 3 | | -0.093374 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692590 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.020832
Printed all double excitations greater than 0.198912
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= 0.225474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200575 5.457932
2 0.231367 6.295816
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= 0.231367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200527 5.456608
2 0.231311 6.294304
Converged root to diff. 0.000056 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.990330455379976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4471 %
Double Excitation Contribution (+/-): 0.0844 % / 0.4686 %
||T1||/||T2|| : 13.4108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700597 |
| 7 2 | 1 1 | 4 | | 0.700597 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016805 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9662 %
Double Excitation Contribution (+/-): 0.1054 % / 0.9284 %
||T1||/||T2|| : 9.7844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.699955 |
| 7 2 | 1 1 | 4 | | -0.699955 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.030853 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.031660 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.030853 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.031660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020335
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200785 5.463638
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200783 5.463581
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.020858956847093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4471 %
Double Excitation Contribution (+/-): 0.0843 % / 0.4686 %
||T1||/||T2|| : 13.4111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700591 |
| 7 2 | 1 1 | 4 | | 0.700591 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016798 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014872
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8266142735
Total MP2 energy: -109.2247501014
Total CC2 energy: -109.2392193300
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8149581 | 22.17614 | 178862.634 | 90.77 |
| ^1Ag | 2 | 0.9908648 | 26.96280 | 217469.674 | 79.29 |
| ^1Ag | 3 | 1.0093635 | 27.46618 | 221529.683 | 82.92 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7619598 | 20.73398 | 167230.846 | 97.26 |
| ^3Ag | 2 | 0.9440049 | 25.68768 | 207185.134 | 97.54 |
| ^3Ag | 3 | 1.0009412 | 27.23700 | 219681.203 | 96.09 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4900822 | 13.33581 | 107560.603 | 88.14 |
| ^1B3u | 2 | 0.9996237 | 27.20114 | 219392.036 | 89.05 |
| ^1B3u | 3 | 1.0507670 | 28.59282 | 230616.689 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3979010 | 10.82744 | 87329.182 | 97.58 |
| ^3B3u | 2 | 0.9759791 | 26.55774 | 214202.655 | 95.99 |
| ^3B3u | 3 | 1.0157299 | 27.63942 | 222926.937 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4900823 | 13.33582 | 107560.637 | 88.14 |
| ^1B2u | 2 | 0.9996238 | 27.20115 | 219392.068 | 89.05 |
| ^1B2u | 3 | 1.0507669 | 28.59282 | 230616.674 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3979023 | 10.82747 | 87329.463 | 97.58 |
| ^3B2u | 2 | 0.9759794 | 26.55775 | 214202.710 | 95.99 |
| ^3B2u | 3 | 1.0157303 | 27.63943 | 222927.042 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0093636 | 27.46618 | 221529.700 | 73.91 |
| ^1B1g | 2 | 1.0162184 | 27.65271 | 223034.157 | 75.63 |
| ^1B1g | 3 | 1.2024753 | 32.72102 | 263912.819 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0022498 | 27.27261 | 219968.410 | 93.93 |
| ^3B1g | 2 | 1.0153284 | 27.62849 | 222838.828 | 92.09 |
| ^3B1g | 3 | 1.2024754 | 32.72102 | 263912.833 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3041570 | 8.27653 | 66754.744 | 97.83 |
| ^1B1u | 2 | 0.4692024 | 12.76765 | 102978.017 | 97.39 |
| ^1B1u | 3 | 0.7050489 | 19.18536 | 154740.345 | 94.62 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1895358 | 5.15753 | 41598.303 | 99.53 |
| ^3B1u | 2 | 0.2361561 | 6.42613 | 51830.265 | 99.51 |
| ^3B1u | 3 | 0.5722420 | 15.57150 | 125592.607 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2675001 | 7.27905 | 58709.489 | 94.86 |
| ^1B2g | 2 | 0.6615386 | 18.00138 | 145190.936 | 97.78 |
| ^1B2g | 3 | 0.8820677 | 24.00228 | 193591.473 | 85.91 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2248935 | 6.11966 | 49358.418 | 98.65 |
| ^3B2g | 2 | 0.6060006 | 16.49012 | 133001.764 | 99.44 |
| ^3B2g | 3 | 0.8538241 | 23.23374 | 187392.729 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2675001 | 7.27905 | 58709.489 | 94.86 |
| ^1B3g | 2 | 0.6615386 | 18.00138 | 145190.936 | 97.78 |
| ^1B3g | 3 | 0.8820677 | 24.00228 | 193591.473 | 85.91 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2248935 | 6.11966 | 49358.418 | 98.65 |
| ^3B3g | 2 | 0.6060006 | 16.49012 | 133001.764 | 99.44 |
| ^3B3g | 3 | 0.8538241 | 23.23374 | 187392.729 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2786248 | 7.58177 | 61151.077 | 98.30 |
| ^1Au | 2 | 0.3041566 | 8.27652 | 66754.660 | 97.83 |
| ^1Au | 3 | 1.1609165 | 31.59015 | 254791.723 | 92.34 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2361558 | 6.42613 | 51830.212 | 99.51 |
| ^3Au | 2 | 0.2741201 | 7.45919 | 60162.409 | 99.33 |
| ^3Au | 3 | 1.1510828 | 31.32256 | 252633.470 | 98.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.4242611970
2 ^1Ag -108.2483545784
3 ^1Ag -108.2298558177
1 ^3Ag -108.4772595234
2 ^3Ag -108.2952143914
3 ^3Ag -108.2382781089
1 ^1B3u -108.7491371562
2 ^1B3u -108.2395956525
3 ^1B3u -108.1884523705
1 ^3B3u -108.8413182951
2 ^3B3u -108.2632402136
3 ^3B3u -108.2234894605
1 ^1B2u -108.7491370054
2 ^1B2u -108.2395955058
3 ^1B2u -108.1884524396
1 ^3B2u -108.8413170131
2 ^3B2u -108.2632399632
3 ^3B2u -108.2234889806
1 ^1B1g -108.2298557395
2 ^1B1g -108.2230009300
3 ^1B1g -108.0367440370
1 ^3B1g -108.2369695019
2 ^3B1g -108.2238909151
3 ^3B1g -108.0367439754
1 ^1B1u -108.9350623338
2 ^1B1u -108.7700169563
3 ^1B1u -108.5341704333
1 ^3B1u -109.0496835148
2 ^3B1u -109.0030632622
3 ^3B1u -108.6669773017
1 ^1B2g -108.9717192118
2 ^1B2g -108.5776807453
3 ^1B2g -108.3571516683
1 ^3B2g -109.0143258302
2 ^3B2g -108.6332187002
3 ^3B2g -108.3853952258
1 ^1B3g -108.9717192118
2 ^1B3g -108.5776807453
3 ^1B3g -108.3571516683
1 ^3B3g -109.0143258302
2 ^3B3g -108.6332187002
3 ^3B3g -108.3853952258
1 ^1Au -108.9605945214
2 ^1Au -108.9350627160
3 ^1Au -108.0783028118
1 ^3Au -109.0030635037
2 ^3Au -108.9650992211
3 ^3Au -108.0881365330
Total SCF energy: -108.8266142735
Total RSTAR energy: -109.2392193300
Total CCSD energy: -109.1986443557
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4624211 | 12.58312 | 101489.701 | 0.58 |
| ^1Ag | 2 | 0.5299180 | 14.41980 | 116303.567 | 0.00 |
| ^1Ag | 3 | 0.6091486 | 16.57578 | 133692.671 | 0.16 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6643574 | 18.07809 | 145809.604 | 8.21 |
| ^3Ag | 2 | 0.7503731 | 20.41869 | 164687.851 | 93.88 |
| ^3Ag | 3 | 0.8758108 | 23.83203 | 192218.258 | 25.52 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4505754 | 12.26078 | 98889.862 | 63.54 |
| ^1B3u | 2 | 0.6045606 | 16.45093 | 132685.718 | 27.89 |
| ^1B3u | 3 | 0.6499789 | 17.68683 | 142653.881 | 5.27 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3872263 | 10.53696 | 84986.352 | 96.50 |
| ^3B3u | 2 | 0.5086250 | 13.84039 | 111630.284 | 1.62 |
| ^3B3u | 3 | 0.5710445 | 15.53891 | 125329.784 | 9.71 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4505754 | 12.26078 | 98889.862 | 63.54 |
| ^1B2u | 2 | 0.6045606 | 16.45093 | 132685.718 | 27.89 |
| ^1B2u | 3 | 0.6499789 | 17.68683 | 142653.881 | 5.27 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3872263 | 10.53696 | 84986.349 | 96.50 |
| ^3B2u | 2 | 0.5086250 | 13.84039 | 111630.292 | 1.62 |
| ^3B2u | 3 | 0.5710445 | 15.53891 | 125329.772 | 9.71 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5299180 | 14.41980 | 116303.562 | 0.00 |
| ^1B1g | 2 | 0.6091486 | 16.57578 | 133692.673 | 0.08 |
| ^1B1g | 3 | 0.6228415 | 16.94838 | 136697.913 | 2.62 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4615777 | 12.56017 | 101304.600 | 0.14 |
| ^3B1g | 2 | 0.5208336 | 14.17260 | 114309.755 | 0.52 |
| ^3B1g | 3 | 0.6140760 | 16.70986 | 134774.094 | 0.47 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2743576 | 7.46565 | 60214.537 | 96.35 |
| ^1B1u | 2 | 0.4645021 | 12.63974 | 101946.423 | 96.69 |
| ^1B1u | 3 | 0.7223396 | 19.65586 | 158535.225 | 93.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1461504 | 3.97695 | 32076.295 | 99.50 |
| ^3B1u | 2 | 0.2052215 | 5.58436 | 45040.905 | 99.44 |
| ^3B1u | 3 | 0.5582362 | 15.19038 | 122518.683 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2597139 | 7.06717 | 57000.603 | 94.24 |
| ^1B2g | 2 | 0.6267333 | 17.05428 | 137552.065 | 94.19 |
| ^1B2g | 3 | 0.7398023 | 20.13104 | 162367.836 | 45.18 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2122110 | 5.77455 | 46574.923 | 98.78 |
| ^3B2g | 2 | 0.5730901 | 15.59457 | 125778.729 | 98.93 |
| ^3B2g | 3 | 0.7159241 | 19.48129 | 157127.172 | 36.67 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2597139 | 7.06717 | 57000.603 | 94.24 |
| ^1B3g | 2 | 0.6267333 | 17.05428 | 137552.065 | 94.19 |
| ^1B3g | 3 | 0.7398023 | 20.13104 | 162367.836 | 45.18 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2122110 | 5.77455 | 46574.923 | 98.78 |
| ^3B3g | 2 | 0.5730901 | 15.59457 | 125778.729 | 98.93 |
| ^3B3g | 3 | 0.7159241 | 19.48129 | 157127.172 | 36.67 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2546129 | 6.92837 | 55881.067 | 97.69 |
| ^1Au | 2 | 0.2743577 | 7.46565 | 60214.546 | 96.35 |
| ^1Au | 3 | 0.9501829 | 25.85579 | 208541.051 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2052218 | 5.58437 | 45040.974 | 99.44 |
| ^3Au | 2 | 0.2409920 | 6.55772 | 52891.621 | 99.05 |
| ^3Au | 3 | 0.7649921 | 20.81649 | 167896.359 | 1.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7362232472
2 ^1Ag -108.6687263107
3 ^1Ag -108.5894957194
1 ^3Ag -108.5342869096
2 ^3Ag -108.4482712865
3 ^3Ag -108.3228335247
1 ^1B3u -108.7480689882
2 ^1B3u -108.5940837347
3 ^1B3u -108.5486654415
1 ^3B3u -108.8114180385
2 ^3B3u -108.6900193523
3 ^3B3u -108.6275998389
1 ^1B2u -108.7480689882
2 ^1B2u -108.5940837349
3 ^1B2u -108.5486654413
1 ^3B2u -108.8114180552
2 ^3B2u -108.6900193154
3 ^3B2u -108.6275998929
1 ^1B1g -108.6687263322
2 ^1B1g -108.5894957127
3 ^1B1g -108.5758028293
1 ^3B1g -108.7370666298
2 ^3B1g -108.6778107842
3 ^3B1g -108.5845683965
1 ^1B1u -108.9242867368
2 ^1B1u -108.7341422701
3 ^1B1u -108.4763047162
1 ^3B1u -109.0524940022
2 ^3B1u -108.9934228900
3 ^3B1u -108.6404081577
1 ^1B2g -108.9389304949
2 ^1B2g -108.5719110256
3 ^1B2g -108.4588420535
1 ^3B2g -108.9864333911
2 ^3B2g -108.6255542944
3 ^3B2g -108.4827202780
1 ^1B3g -108.9389304949
2 ^1B3g -108.5719110256
3 ^1B3g -108.4588420535
1 ^3B3g -108.9864333911
2 ^3B3g -108.6255542944
3 ^3B3g -108.4827202780
1 ^1Au -108.9440314774
2 ^1Au -108.9242866926
3 ^1Au -108.2484614062
1 ^3Au -108.9934225766
2 ^3Au -108.9576523970
3 ^3Au -108.4336522508
Total SCF energy: -108.8266142735
Total RSTAR energy: -109.1986443557
Total CC3 energy: -109.2216418884
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4010445 | 10.91298 | 88019.088 | 0.43 |
| ^1Ag | 2 | 0.4754423 | 12.93744 | 104347.517 | 0.00 |
| ^1Ag | 3 | 0.5329003 | 14.50095 | 116958.089 | 0.14 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4035907 | 10.98226 | 88577.923 | 0.13 |
| ^3Ag | 2 | 0.5836493 | 15.88191 | 128096.223 | 3.05 |
| ^3Ag | 3 | 0.5855186 | 15.93277 | 128506.479 | 3.79 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4140565 | 11.26705 | 90874.900 | 38.78 |
| ^1B3u | 2 | 0.5393778 | 14.67722 | 118379.737 | 39.68 |
| ^1B3u | 3 | 0.5697346 | 15.50327 | 125042.300 | 17.59 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3795717 | 10.32867 | 83306.353 | 92.06 |
| ^3B3u | 2 | 0.4277102 | 11.63859 | 93871.528 | 3.54 |
| ^3B3u | 3 | 0.4818515 | 13.11185 | 105754.187 | 31.69 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4140542 | 11.26699 | 90874.386 | 38.78 |
| ^1B2u | 2 | 0.5122735 | 13.93967 | 112431.031 | 0.04 |
| ^1B2u | 3 | 0.5393740 | 14.67711 | 118378.901 | 39.67 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3795717 | 10.32867 | 83306.355 | 92.06 |
| ^3B2u | 2 | 0.4277102 | 11.63859 | 93871.528 | 3.54 |
| ^3B2u | 3 | 0.4818515 | 13.11185 | 105754.183 | 31.69 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4754422 | 12.93744 | 104347.505 | 0.00 |
| ^1B1g | 2 | 0.5328975 | 14.50088 | 116957.477 | 0.07 |
| ^1B1g | 3 | 0.5498004 | 14.96083 | 120667.246 | 0.26 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4035919 | 10.98229 | 88578.182 | 0.13 |
| ^3B1g | 2 | 0.4552707 | 12.38855 | 99920.362 | 0.36 |
| ^3B1g | 3 | 0.5213761 | 14.18737 | 114428.833 | 0.16 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2624755 | 7.14232 | 57606.707 | 96.33 |
| ^1B1u | 2 | 0.4139575 | 11.26436 | 90853.176 | 96.83 |
| ^1B1u | 3 | 0.6908154 | 18.79804 | 151616.449 | 90.83 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1472718 | 4.00747 | 32322.417 | 99.48 |
| ^3B1u | 2 | 0.2007848 | 5.46363 | 44067.173 | 99.45 |
| ^3B1u | 3 | 0.5515459 | 15.00833 | 121050.335 | 97.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2550600 | 6.94054 | 55979.197 | 93.24 |
| ^1B2g | 2 | 0.6087877 | 16.56596 | 133613.448 | 88.97 |
| ^1B2g | 3 | 0.6757839 | 18.38902 | 148317.428 | 35.17 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2087508 | 5.68040 | 45815.507 | 98.62 |
| ^3B2g | 2 | 0.5608104 | 15.26043 | 123083.665 | 98.35 |
| ^3B2g | 3 | 0.6319202 | 17.19542 | 138690.454 | 14.57 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2550600 | 6.94054 | 55979.197 | 93.24 |
| ^1B3g | 2 | 0.6087877 | 16.56596 | 133613.448 | 88.97 |
| ^1B3g | 3 | 0.6757839 | 18.38902 | 148317.428 | 35.17 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2087508 | 5.68040 | 45815.507 | 98.62 |
| ^3B3g | 2 | 0.5608104 | 15.26043 | 123083.665 | 98.35 |
| ^3B3g | 3 | 0.6319202 | 17.19542 | 138690.454 | 14.57 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2447517 | 6.66003 | 53716.799 | 97.89 |
| ^1Au | 2 | 0.2624755 | 7.14232 | 57606.707 | 96.33 |
| ^1Au | 3 | 0.8331676 | 22.67164 | 182859.150 | 0.07 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2007829 | 5.46358 | 44066.759 | 99.45 |
| ^3Au | 2 | 0.2313114 | 6.29430 | 50766.991 | 98.97 |
| ^3Au | 3 | 0.6762674 | 18.40217 | 148423.532 | 1.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8205974123
2 ^1Ag -108.7461996115
3 ^1Ag -108.6887416176
1 ^3Ag -108.8180511710
2 ^3Ag -108.6379925461
3 ^3Ag -108.6361232808
1 ^1B3u -108.8075853743
2 ^1B3u -108.6822641159
3 ^1B3u -108.6519072458
1 ^3B3u -108.8420702102
2 ^3B3u -108.7939317343
3 ^3B3u -108.7397903524
1 ^1B2u -108.8075877169
2 ^1B2u -108.7093684122
3 ^1B2u -108.6822679231
1 ^3B2u -108.8420702045
2 ^3B2u -108.7939317338
3 ^3B2u -108.7397903705
1 ^1B1g -108.7461996669
2 ^1B1g -108.6887444099
3 ^1B1g -108.6718414584
1 ^3B1g -108.8180499900
2 ^3B1g -108.7663712157
3 ^3B1g -108.7002657581
1 ^1B1u -108.9591664138
2 ^1B1u -108.8076843549
3 ^1B1u -108.5308265108
1 ^3B1u -109.0743701202
2 ^3B1u -109.0208570747
3 ^3B1u -108.6700959751
1 ^1B2g -108.9665818956
2 ^1B2g -108.6128542181
3 ^1B2g -108.5458579584
1 ^3B2g -109.0128910788
2 ^3B2g -108.6608314425
3 ^3B2g -108.5897216792
1 ^1B3g -108.9665818956
2 ^1B3g -108.6128542181
3 ^1B3g -108.5458579584
1 ^3B3g -109.0128910788
2 ^3B3g -108.6608314425
3 ^3B3g -108.5897216792
1 ^1Au -108.9768901398
2 ^1Au -108.9591664171
3 ^1Au -108.3884742881
1 ^3Au -109.0208589568
2 ^3Au -108.9903304554
3 ^3Au -108.5453745127
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1946.288 394.680
Date and time (Linux) : Wed Oct 9 08:32:38 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 32 minutes 26 seconds
Total wall time used in DALTON: 6 minutes 35 seconds
Date and time (Linux) : Wed Oct 9 08:32:38 2019
Host name : nazare020.cluster
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