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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:11:08 2019
Host name : nazare089.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.500
*******************************************************************
*********** 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 09:11:08 2019
Host name : nazare089.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.641744213 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 : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.826614273492
@ Nuclear repulsion: 19.600000000000
@ Electronic energy: -128.426614273492
@ Final gradient norm: 0.000000186167
Date and time (Linux) : Wed Oct 9 09:11:08 2019
Host name : nazare089.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 : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:11:08 2019
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7506
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7494
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster MP2 energy : -109.2186559217661284
Iter. 1: Coupled cluster CC2 energy : -109.2179700878681814
Iter. 2: Coupled cluster CC2 energy : -109.2305952127716040
Iter. 3: Coupled cluster CC2 energy : -109.2330428745374178
Iter. 4: Coupled cluster CC2 energy : -109.2330674030491622
Iter. 5: Coupled cluster CC2 energy : -109.2330816712701420
Iter. 6: Coupled cluster CC2 energy : -109.2330828248603609
Iter. 7: Coupled cluster CC2 energy : -109.2330828422755644
Iter. 8: Coupled cluster CC2 energy : -109.2330828749028484
Iter. 9: Coupled cluster CC2 energy : -109.2330828518846602
Iter. 10: Coupled cluster CC2 energy : -109.2330828525473407
CC2 energy converged to within 0.10D-07 is -109.233082852547
Final 2-norm of the CC vector function: 1.55715199D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8266142735
Total MP2 energy: -109.2186559218
Total CC2 energy: -109.2330828525
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.977
Start vector guessed from diagonal
... selected element no.531
Start vector guessed from diagonal
... selected element no.974
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8155452734 22.1921157738
2 0.9909061347 26.9639275474
3 1.0093056398 27.4646035489
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.417537579196903
@@ 1 2 -108.242176717844373
@@ 1 3 -108.223777212782991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7595 %
Double Excitation Contribution : 9.2405 %
||T1||/||T2|| : 3.1340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.939090 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | 0.067210 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | -0.062124 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | 0.070456 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.152907 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | 0.070450 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.152911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.190536
Printed all double excitations greater than 0.060797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2945 %
Double Excitation Contribution : 20.7055 %
||T1||/||T2|| : 1.9569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.475596 |
| 1 1 | 2 2 | 7 | | -0.394572 |
| 2 2 | 1 1 | 11 | | 0.444302 |
| 3 3 | 1 1 | 13 | | 0.444293 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.170866 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.292509 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.170870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.178095
Printed all double excitations greater than 0.091006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9344 %
Double Excitation Contribution : 17.0656 %
||T1||/||T2|| : 2.2045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.641671 |
| 3 3 | 1 1 | 13 | | 0.641699 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.244763 |
| 6 6 2 2 | 2 1 1 1 | 14 13 | 524 | 0.116056 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.244774 |
| 7 7 3 3 | 2 1 1 1 | 17 16 | 572 | -0.116063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.182137
Printed all double excitations greater than 0.082621
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.573
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 0.7623600279 20.7448716265
2 0.9438617254 25.6837840516
3 1.0009073865 27.2360754515
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.470722824612423
@@ 1 2 -108.289221127123142
@@ 1 3 -108.232175466087511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2569 %
Double Excitation Contribution (+/-): 0.8984 % / 1.8447 %
||T1||/||T2|| : 5.9544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.963725 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | -0.034949 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.054107 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.069597 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | -0.034949 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.054107 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.069597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5413 %
Double Excitation Contribution (+/-): 1.5337 % / 0.9250 %
||T1||/||T2|| : 6.2986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.688856 |
| 1 1 | 2 2 | 7 | | -0.348440 |
| 2 2 | 1 1 | 11 | | -0.409272 |
| 3 3 | 1 1 | 13 | | -0.409272 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 506 | 0.032194 |
| 7 5 3 1 | 1 2 1 2 | 16 8 | (+) 548 | 0.032194 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.091894 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.039092 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.039092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197526
Printed all double excitations greater than 0.031360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0946 %
Double Excitation Contribution (+/-): 2.8335 % / 1.0719 %
||T1||/||T2|| : 4.9604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.556771 |
| 1 1 | 2 2 | 7 | | 0.270148 |
| 2 2 | 1 1 | 11 | | -0.530509 |
| 3 3 | 1 1 | 13 | | -0.530509 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 506 | -0.041179 |
| 7 5 3 1 | 1 2 1 2 | 16 8 | (-) 548 | -0.041179 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.147504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196056
Printed all double excitations greater than 0.039524
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.446
Start vector guessed from diagonal
... selected element no.788
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4908829352 13.3576041518
2 0.9996639391 27.2022395285
3 1.0506378680 28.5893106913
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.742199917349566
@@ 2 2 -108.233418913416145
@@ 2 3 -108.182444984562821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1178 %
Double Excitation Contribution : 11.8822 %
||T1||/||T2|| : 2.7232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.931132 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.072963 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.070371 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.205074 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.166151 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.100307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.187742
Printed all double excitations greater than 0.068941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0556 %
Double Excitation Contribution : 10.9444 %
||T1||/||T2|| : 2.8526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.930411 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.093629 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.156519 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.138155 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.110080 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.090812 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.089373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.188739
Printed all double excitations greater than 0.066165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6156 %
Double Excitation Contribution : 4.3844 %
||T1||/||T2|| : 4.6699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.965895 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | 0.048638 |
| 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | 0.080201 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 528 | 0.075023 |
| 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | -0.054759 |
| 6 6 1 2 | 2 2 2 1 | 5 14 | 551 | -0.046766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195566
Printed all double excitations greater than 0.041878
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3983820198 10.8405262041
2 0.9759576769 26.5571593192
3 1.0155778185 27.6352782139
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.834700832711590
@@ 2 2 -108.257125175631401
@@ 2 3 -108.217505034060892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5786 %
Double Excitation Contribution (+/-): 0.6198 % / 1.8017 %
||T1||/||T2|| : 6.3480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.980666 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.035497 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.032870 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.056383 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.056074 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.073957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9963 %
Double Excitation Contribution (+/-): 1.1611 % / 2.8427 %
||T1||/||T2|| : 4.8966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.397529 |
| 2 1 | 1 2 | 3 | | -0.883911 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.094285 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.072999 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.076991 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.045718 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | 0.041913 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.041042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195955
Printed all double excitations greater than 0.040019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4510 %
Double Excitation Contribution (+/-): 0.4180 % / 1.1310 %
||T1||/||T2|| : 7.9724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.910017 |
| 2 1 | 1 2 | 3 | | -0.361442 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.043805 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.029607 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.030112 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.026835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024891
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.788
Start vector guessed from diagonal
... selected element no.446
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4908822085 13.3575843773
2 0.9996641657 27.2022456931
3 1.0506374159 28.5892983897
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.742200644048765
@@ 3 2 -108.233418686872028
@@ 3 3 -108.182445436635177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1178 %
Double Excitation Contribution : 11.8822 %
||T1||/||T2|| : 2.7232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.931132 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.100308 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.070373 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.166153 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.072969 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.205069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.187742
Printed all double excitations greater than 0.068941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0559 %
Double Excitation Contribution : 10.9441 %
||T1||/||T2|| : 2.8526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.930412 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.110077 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.138156 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.156513 |
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.093626 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | -0.089374 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | -0.090813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.188739
Printed all double excitations greater than 0.066164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6154 %
Double Excitation Contribution : 4.3846 %
||T1||/||T2|| : 4.6698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.965893 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | 0.048657 |
| 7 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.075025 |
| 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.080204 |
| 5 6 3 2 | 3 3 1 1 | 10 15 | 571 | -0.046766 |
| 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | -0.054759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195566
Printed all double excitations greater than 0.041879
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.743
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3983827853 10.8405470347
2 0.9759575382 26.5571555434
3 1.0155794597 27.6353228745
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.834700067202249
@@ 3 2 -108.257125314391857
@@ 3 3 -108.217503392815431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5786 %
Double Excitation Contribution (+/-): 0.6197 % / 1.8017 %
||T1||/||T2|| : 6.3481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.980666 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.032872 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.073958 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.035496 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.056383 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.056073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9962 %
Double Excitation Contribution (+/-): 1.1611 % / 2.8427 %
||T1||/||T2|| : 4.8966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.397526 |
| 3 1 | 1 2 | 3 | | 0.883911 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.045718 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.076994 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.094284 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.041042 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.041913 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.072999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195955
Printed all double excitations greater than 0.040019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4511 %
Double Excitation Contribution (+/-): 0.4180 % / 1.1309 %
||T1||/||T2|| : 7.9725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.910002 |
| 3 1 | 1 2 | 3 | | 0.361472 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.026838 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.030109 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.043813 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.029607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024891
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.669
Start vector guessed from diagonal
... selected element no.672
Start vector guessed from diagonal
... selected element no.600
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0093057009 27.4646052124
2 1.0161163923 27.6499335533
3 1.2024752928 32.7210171963
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.223777151649131
@@ 4 2 -108.216966460231916
@@ 4 3 -108.030607559714127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9296 %
Double Excitation Contribution : 26.0704 %
||T1||/||T2|| : 1.6840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.605851 |
| 3 2 | 1 1 | 3 | | -0.605845 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.214404 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.247791 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.247794 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.214406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.171965
Printed all double excitations greater than 0.102118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6536 %
Double Excitation Contribution : 24.3464 %
||T1||/||T2|| : 1.7628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.613077 |
| 3 2 | 1 1 | 3 | | 0.613079 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.223962 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.223962 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.223961 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.223961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.173958
Printed all double excitations greater than 0.098684
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 2 1 | 2 15 | 662 | -0.680956 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.730577 |
+=============================================================================+
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: 1489
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0021852627 27.2708482334
2 1.0153192680 27.6282426985
3 1.2024753536 32.7210188501
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.230897589827009
@@ 4 2 -108.217763584502393
@@ 4 3 -108.030607498938409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.2708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9317 %
Double Excitation Contribution (+/-): 0.3534 % / 5.7149 %
||T1||/||T2|| : 3.9344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.683524 |
| 3 2 | 1 1 | 3 | | 0.683512 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.097197 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.115134 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.115137 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.097199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.193837
Printed all double excitations greater than 0.049268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0945 %
Double Excitation Contribution (+/-): 0.3694 % / 7.5361 %
||T1||/||T2|| : 3.4131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.676414 |
| 3 2 | 1 1 | 3 | | -0.676409 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.103883 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.142210 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.142211 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.103883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.191932
Printed all double excitations greater than 0.056234
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|| : 0.0004
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 2 1 | 2 15 | (-) 662 | -0.621943 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.781038 |
+=============================================================================+
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: 936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3041410976 8.2761002603
2 0.4691821981 12.7670970557
3 0.7051873242 19.1891232177
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.928941754967411
@@ 5 2 -108.763900654495089
@@ 5 3 -108.527895528386296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8315 %
Double Excitation Contribution : 2.1685 %
||T1||/||T2|| : 6.7167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.696307 |
| 7 3 | 1 1 | 16 | | -0.696307 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.035625 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.029874 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.029874 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.035625 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.031030 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.038552 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.031030 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.038552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197820
Printed all double excitations greater than 0.029452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3892 %
Double Excitation Contribution : 2.6108 %
||T1||/||T2|| : 6.1075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.448677 |
| 6 2 | 1 1 | 13 | | 0.602605 |
| 7 3 | 1 1 | 16 | | 0.602605 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.045711 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.045711 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.037536 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.037536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6278 %
Double Excitation Contribution : 5.3722 %
||T1||/||T2|| : 4.1969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.882772 |
| 6 2 | 1 1 | 13 | | 0.249412 |
| 7 3 | 1 1 | 16 | | 0.249412 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.066834 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.058904 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.102254 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.102254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194554
Printed all double excitations greater than 0.046356
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1895282825 5.1573269128
2 0.2361111329 6.4249107537
3 0.5722214795 15.5709385305
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.043554570081994
@@ 5 2 -108.996971719644748
@@ 5 3 -108.660861373096452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5324 %
Double Excitation Contribution (+/-): 0.1615 % / 0.3061 %
||T1||/||T2|| : 14.5893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.698222 |
| 7 3 | 1 1 | 16 | | 0.698222 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013810 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.013677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5063 %
Double Excitation Contribution (+/-): 0.1223 % / 0.3714 %
||T1||/||T2|| : 14.1962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.700223 |
| 7 3 | 1 1 | 16 | | 0.700223 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.014056 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.014056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6203 %
Double Excitation Contribution (+/-): 0.4518 % / 0.9278 %
||T1||/||T2|| : 8.4546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.970491 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046812 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046812 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.037101 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.037101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023492
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2675896968 7.2814860511
2 0.6614519790 17.9990239379
3 0.8828475104 24.0235028047
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.965493155717937
@@ 6 2 -108.571630873512760
@@ 6 3 -108.350235342133445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8621 %
Double Excitation Contribution : 5.1379 %
||T1||/||T2|| : 4.2969
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 | | 0.968159 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066676 |
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.049733 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.126096 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.103736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.194794
Printed all double excitations greater than 0.045334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7833 %
Double Excitation Contribution : 2.2167 %
||T1||/||T2|| : 6.6416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.966731 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.031537 |
| 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.033499 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.043953 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.031775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197771
Printed all double excitations greater than 0.029777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8642 %
Double Excitation Contribution : 14.1358 %
||T1||/||T2|| : 2.4646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.903072 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.261702 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.169187 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.097734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.185326
Printed all double excitations greater than 0.075195
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2249478747 6.1211430464
2 0.6058240956 16.4853122280
3 0.8545268767 23.2528591596
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.008134977821058
@@ 6 2 -108.627258756986521
@@ 6 3 -108.378555975846368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6523 %
Double Excitation Contribution (+/-): 0.4236 % / 0.9241 %
||T1||/||T2|| : 8.5557
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 | | 0.986434 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.023743 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.039314 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.050852 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.039272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4421 %
Double Excitation Contribution (+/-): 0.1232 % / 0.4347 %
||T1||/||T2|| : 13.3512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.958112 |
| 5 2 | 2 1 | 8 | | -0.199941 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8699 %
Double Excitation Contribution (+/-): 0.3091 % / 1.8210 %
||T1||/||T2|| : 6.7783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.958399 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.080029 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030229 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.046895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029190
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2675896968 7.2814860511
2 0.6614519790 17.9990239379
3 0.8828475104 24.0235028047
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.965493155717937
@@ 7 2 -108.571630873512774
@@ 7 3 -108.350235342133445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8621 %
Double Excitation Contribution : 5.1379 %
||T1||/||T2|| : 4.2969
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 | | 0.968159 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066676 |
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.049733 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.103736 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.126096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.194794
Printed all double excitations greater than 0.045334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7833 %
Double Excitation Contribution : 2.2167 %
||T1||/||T2|| : 6.6416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.966731 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.031537 |
| 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.033499 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.043953 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.031775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197771
Printed all double excitations greater than 0.029777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8642 %
Double Excitation Contribution : 14.1358 %
||T1||/||T2|| : 2.4646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.903072 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.169187 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.261702 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.097734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.185326
Printed all double excitations greater than 0.075195
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2249478747 6.1211430464
2 0.6058240956 16.4853122280
3 0.8545268767 23.2528591596
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.008134977821058
@@ 7 2 -108.627258756986521
@@ 7 3 -108.378555975846368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6523 %
Double Excitation Contribution (+/-): 0.4236 % / 0.9241 %
||T1||/||T2|| : 8.5557
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 | | 0.986434 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.023743 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.039272 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.050852 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.039314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4421 %
Double Excitation Contribution (+/-): 0.1232 % / 0.4347 %
||T1||/||T2|| : 13.3512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.958112 |
| 5 3 | 2 1 | 9 | | -0.199941 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8699 %
Double Excitation Contribution (+/-): 0.3091 % / 1.8210 %
||T1||/||T2|| : 6.7783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.958399 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030229 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.080029 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.046895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029190
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2785469817 7.5796489386
2 0.3041407564 8.2760909775
3 1.1608507022 31.5883544688
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.954535870883959
@@ 8 2 -108.928942096104393
@@ 8 3 -108.072232150316282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2992 %
Double Excitation Contribution : 1.7008 %
||T1||/||T2|| : 7.6023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.697268 |
| 7 2 | 1 1 | 3 | | 0.697269 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.027991 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.026594 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.026590 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.027994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8315 %
Double Excitation Contribution : 2.1685 %
||T1||/||T2|| : 6.7167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.696292 |
| 7 2 | 1 1 | 3 | | 0.696323 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.029644 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.029640 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.031031 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.038552 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.031034 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.038547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197820
Printed all double excitations greater than 0.029452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3401 %
Double Excitation Contribution : 7.6599 %
||T1||/||T2|| : 3.4720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.676168 |
| 7 2 | 2 1 | 4 | | 0.676145 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.089634 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.105561 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.105559 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.089635 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.064135 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.064138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.192187
Printed all double excitations greater than 0.055353
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2361054174 6.4247552270
2 0.2741476063 7.4599358442
3 1.1510174574 31.3207782644
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.996977435144984
@@ 8 2 -108.958935246287126
@@ 8 3 -108.082065395195471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5060 %
Double Excitation Contribution (+/-): 0.1224 % / 0.3716 %
||T1||/||T2|| : 14.1932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700219 |
| 7 2 | 1 1 | 3 | | 0.700225 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.014436 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.014435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.014056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3293 %
Double Excitation Contribution (+/-): 0.1490 % / 0.5216 %
||T1||/||T2|| : 12.1696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700848 |
| 7 2 | 1 1 | 3 | | -0.700839 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.019144 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.019143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1038 %
Double Excitation Contribution (+/-): 0.3255 % / 1.5707 %
||T1||/||T2|| : 7.1928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.695344 |
| 7 2 | 2 1 | 4 | | 0.695365 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.039273 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.047305 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.047306 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.039272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198095
Printed all double excitations greater than 0.027541
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.2330828525473407
Iter. 1: Coupled cluster CCSD energy : -109.1615972134701735
Iter. 2: Coupled cluster CCSD energy : -109.1849704651730235
Iter. 3: Coupled cluster CCSD energy : -109.1896092355845269
Iter. 4: Coupled cluster CCSD energy : -109.1925177487268144
Iter. 5: Coupled cluster CCSD energy : -109.1929789529839070
Iter. 6: Coupled cluster CCSD energy : -109.1930514545671684
Iter. 7: Coupled cluster CCSD energy : -109.1930728914799857
Iter. 8: Coupled cluster CCSD energy : -109.1930739225877858
Iter. 9: Coupled cluster CCSD energy : -109.1930732996888906
Iter. 10: Coupled cluster CCSD energy : -109.1930732512829536
Iter. 11: Coupled cluster CCSD energy : -109.1930731642921586
Iter. 12: Coupled cluster CCSD energy : -109.1930732246078009
Iter. 13: Coupled cluster CCSD energy : -109.1930732123393710
Iter. 14: Coupled cluster CCSD energy : -109.1930732219712468
CCSD energy converged to within 0.10D-07 is -109.193073221971
Final 2-norm of the CC vector function: 4.60943767D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8266142735
Total RSTAR energy: -109.2330828525
Total CCSD energy: -109.1930732220
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4615761258 12.5601253014
2 0.6082537049 16.5514252611
3 0.6219755262 16.9248150136
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.731497096166990
@@ 1 2 -108.584819517072475
@@ 1 3 -108.571097695734267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5781 %
Double Excitation Contribution : 99.4219 %
||T1||/||T2|| : 0.0763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.045224 |
| 2 2 | 2 1 | 12 | | 0.016324 |
| 3 3 | 1 1 | 13 | | -0.045224 |
| 3 3 | 2 1 | 14 | | 0.016324 |
| 5 5 | 1 1 | 15 | | 0.031048 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.385790 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.385790 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.781400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.015206
Printed all double excitations greater than 0.199421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1595 %
Double Excitation Contribution : 99.8405 %
||T1||/||T2|| : 0.0400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.026456 |
| 2 2 | 2 1 | 12 | | 0.009473 |
| 3 3 | 1 1 | 13 | | 0.026445 |
| 3 3 | 2 1 | 14 | | -0.009469 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.689421 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.689457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.007986
Printed all double excitations greater than 0.199840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8114 %
Double Excitation Contribution : 95.1886 %
||T1||/||T2|| : 0.2248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.145959 |
| 2 2 | 2 1 | 12 | | -0.050483 |
| 3 3 | 1 1 | 13 | | -0.145970 |
| 3 3 | 2 1 | 14 | | 0.050487 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.588747 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.588877 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.277246 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.277256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.043870
Printed all double excitations greater than 0.195129
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6634410166 18.0531484042
2 0.7504659928 20.4212184669
3 0.8748632836 23.8062409408
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.529632205338885
@@ 1 2 -108.442607229161268
@@ 1 3 -108.318209938385749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1451 %
Double Excitation Contribution (+/-): 83.9107 % / 7.9442 %
||T1||/||T2|| : 0.2978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.174224 |
| 3 3 | 1 1 | 13 | | 0.174224 |
| 5 5 | 1 1 | 15 | | 0.118487 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.882288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9237
Printed all single excitations greater than 0.057079
Printed all double excitations greater than 0.191682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8041 %
Double Excitation Contribution (+/-): 0.5606 % / 5.6353 %
||T1||/||T2|| : 3.8910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.944560 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.083340 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.083340 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.121019 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.121019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193705
Printed all double excitations greater than 0.049783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.8225 %
Double Excitation Contribution (+/-): 0.3507 % / 73.8268 %
||T1||/||T2|| : 0.5900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.195898 |
| 5 5 | 1 1 | 15 | | -0.445338 |
| 5 5 | 2 1 | 16 | | 0.133521 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.571844 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.571844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.101632
Printed all double excitations greater than 0.172253
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4506796862 12.2636180973
2 0.6040057884 16.4358335724
3 0.6491062487 17.6630795275
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.742393535751845
@@ 2 2 -108.589067433598672
@@ 2 3 -108.543966973232287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.1687 %
Double Excitation Contribution : 36.8313 %
||T1||/||T2|| : 1.3096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.787694 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.459983 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.180738 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.281157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.158958
Printed all double excitations greater than 0.121378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.1468 %
Double Excitation Contribution : 71.8532 %
||T1||/||T2|| : 0.6259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.525782 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.392624 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.309650 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.634212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.106107
Printed all double excitations greater than 0.169533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4105 %
Double Excitation Contribution : 94.5895 %
||T1||/||T2|| : 0.2392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.049231 |
| 6 5 | 1 1 | 11 | | -0.222750 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.483707 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.214687 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.785975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.046521
Printed all double excitations greater than 0.194514
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3875778478 10.5465297288
2 0.5076788419 13.8146440224
3 0.5701373976 15.5142277772
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.805495374133315
@@ 2 2 -108.685394380065759
@@ 2 3 -108.622935824420537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4754 %
Double Excitation Contribution (+/-): 0.1468 % / 3.3779 %
||T1||/||T2|| : 5.2318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.974399 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.040440 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052259 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.116497 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.077415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196444
Printed all double excitations greater than 0.037548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6222 %
Double Excitation Contribution (+/-): 14.7747 % / 83.6030 %
||T1||/||T2|| : 0.1284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.098825 |
| 2 1 | 2 2 | 4 | | 0.031411 |
| 6 5 | 1 1 | 11 | | -0.059770 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.604902 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.375568 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.652048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.025473
Printed all double excitations greater than 0.198371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8484 %
Double Excitation Contribution (+/-): 38.5707 % / 51.5808 %
||T1||/||T2|| : 0.3305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.309981 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.609058 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.539006 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.443278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.062764
Printed all double excitations greater than 0.189896
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4506796847 12.2636180562
2 0.6040057796 16.4358333330
3 0.6491062691 17.6630800810
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.742393537262686
@@ 3 2 -108.589067442398019
@@ 3 3 -108.543966952891751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.1687 %
Double Excitation Contribution : 36.8313 %
||T1||/||T2|| : 1.3096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.787694 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.180739 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.459982 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.281158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.158958
Printed all double excitations greater than 0.121378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.1468 %
Double Excitation Contribution : 71.8532 %
||T1||/||T2|| : 0.6259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.525782 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.392583 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.634254 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.309608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.106107
Printed all double excitations greater than 0.169533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4106 %
Double Excitation Contribution : 94.5894 %
||T1||/||T2|| : 0.2392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.049231 |
| 7 5 | 1 1 | 11 | | -0.222752 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.214827 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.483850 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.785832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.046521
Printed all double excitations greater than 0.194514
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3875778408 10.5465295384
2 0.5076788869 13.8146452456
3 0.5701373474 15.5142264134
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.805495381129489
@@ 3 2 -108.685394335112093
@@ 3 3 -108.622935874538697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4754 %
Double Excitation Contribution (+/-): 0.1468 % / 3.3779 %
||T1||/||T2|| : 5.2318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.974399 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.116498 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.040440 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.052258 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.077415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196444
Printed all double excitations greater than 0.037548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6222 %
Double Excitation Contribution (+/-): 14.7746 % / 83.6032 %
||T1||/||T2|| : 0.1284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.098826 |
| 3 1 | 2 2 | 4 | | -0.031412 |
| 7 5 | 1 1 | 11 | | 0.059764 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.604746 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.375567 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.652205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.025473
Printed all double excitations greater than 0.198371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8482 %
Double Excitation Contribution (+/-): 38.5708 % / 51.5809 %
||T1||/||T2|| : 0.3305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.309978 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.539321 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.609059 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.442964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.062764
Printed all double excitations greater than 0.189897
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5290219741 14.3954201937
2 0.6082536658 16.5514241973
3 0.6219777320 16.9248750367
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.664051247836127
@@ 4 2 -108.584819556166934
@@ 4 3 -108.571095489926037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.493772 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.493773 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.493772 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.493773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
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 : 16.5514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0812 %
Double Excitation Contribution : 99.9188 %
||T1||/||T2|| : 0.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.018873 |
| 2 3 | 2 1 | 6 | | 0.006761 |
| 3 2 | 1 1 | 3 | | -0.018873 |
| 3 2 | 2 1 | 4 | | 0.006761 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.459339 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.524773 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.524773 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.459339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.005699
Printed all double excitations greater than 0.199919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5959 %
Double Excitation Contribution : 97.4041 %
||T1||/||T2|| : 0.1633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.107216 |
| 2 3 | 2 1 | 6 | | -0.037084 |
| 3 2 | 1 1 | 3 | | 0.107216 |
| 3 2 | 2 1 | 4 | | -0.037084 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.407365 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.446296 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.418703 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.418702 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.446297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.032224
Printed all double excitations greater than 0.197387
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4606903730 12.5360227416
2 0.5200024401 14.1499861881
3 0.6130973386 16.6832272377
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.732382848968413
@@ 4 2 -108.673070781855259
@@ 4 3 -108.579975883408125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1439 %
Double Excitation Contribution (+/-): 0.0482 % / 99.8079 %
||T1||/||T2|| : 0.0380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.025938 |
| 3 2 | 1 1 | 3 | | 0.025937 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.486502 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.496617 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.496617 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.486502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.007588
Printed all double excitations greater than 0.199856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5211 %
Double Excitation Contribution (+/-): 0.1196 % / 99.3593 %
||T1||/||T2|| : 0.0724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.048929 |
| 2 3 | 2 1 | 6 | | -0.014544 |
| 3 2 | 1 1 | 3 | | -0.048929 |
| 3 2 | 2 1 | 4 | | 0.014544 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.476886 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.503212 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.503214 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.476885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.014438
Printed all double excitations greater than 0.199478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4674 %
Double Excitation Contribution (+/-): 0.7895 % / 98.7431 %
||T1||/||T2|| : 0.0685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.044921 |
| 2 3 | 2 1 | 6 | | -0.017869 |
| 3 2 | 1 1 | 3 | | -0.044920 |
| 3 2 | 2 1 | 4 | | 0.017867 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.230973 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.919509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.013674
Printed all double excitations greater than 0.199532
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2743915495 7.4665738784
2 0.4644544940 12.6384496854
3 0.7222912251 19.6545440390
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.918681672435781
@@ 5 2 -108.728618727929344
@@ 5 3 -108.470781996823689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3350 %
Double Excitation Contribution : 3.6650 %
||T1||/||T2|| : 5.1269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.690425 |
| 7 3 | 1 1 | 16 | | -0.690425 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040319 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.054221 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.054221 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040319 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.053093 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.055297 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.053093 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.055297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196301
Printed all double excitations greater than 0.038288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6789 %
Double Excitation Contribution : 3.3211 %
||T1||/||T2|| : 5.3954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.484915 |
| 5 1 | 2 2 | 8 | | 0.204503 |
| 6 2 | 1 1 | 13 | | 0.581862 |
| 7 3 | 1 1 | 16 | | 0.581862 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.042611 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.042611 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.054601 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.054601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196651
Printed all double excitations greater than 0.036448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9756 %
Double Excitation Contribution : 7.0244 %
||T1||/||T2|| : 3.6381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.845505 |
| 6 2 | 1 1 | 13 | | 0.278206 |
| 7 3 | 1 1 | 16 | | 0.278206 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.063276 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.092433 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.092433 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.077637 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.066845 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.077637 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.066845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.192848
Printed all double excitations greater than 0.053007
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1462316982 3.9791669224
2 0.2052667475 5.5855923316
3 0.5581479702 15.1879788645
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.046841523808581
@@ 5 2 -108.987806474478617
@@ 5 3 -108.634925251722208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5024 %
Double Excitation Contribution (+/-): 0.1413 % / 0.3562 %
||T1||/||T2|| : 14.1410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.697846 |
| 7 3 | 1 1 | 16 | | 0.697846 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014728 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199502
Printed all double excitations greater than 0.014108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4435 %
Double Excitation Contribution (+/-): 0.0786 % / 0.4779 %
||T1||/||T2|| : 13.3681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.699802 |
| 7 3 | 1 1 | 16 | | 0.699802 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.016470 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.016470 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015409 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2932 %
Double Excitation Contribution (+/-): 0.2169 % / 1.4900 %
||T1||/||T2|| : 7.5887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.963365 |
| 5 1 | 2 2 | 8 | | -0.211015 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.043703 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.043703 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.045259 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.045259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026129
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2597573177 7.0683561725
2 0.6265886646 17.0503448953
3 0.7394732685 20.1220912234
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.933315904298922
@@ 6 2 -108.566484557323435
@@ 6 3 -108.453599953425680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2240 %
Double Excitation Contribution : 5.7760 %
||T1||/||T2|| : 4.0389
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 | | 0.964632 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061431 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.147371 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088005 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.057345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194138
Printed all double excitations greater than 0.048067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1449 %
Double Excitation Contribution : 5.8551 %
||T1||/||T2|| : 4.0099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.938230 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.138272 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.078093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.194057
Printed all double excitations greater than 0.048395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.0038 %
Double Excitation Contribution : 54.9962 %
||T1||/||T2|| : 0.9046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | -0.193457 |
| 6 1 | 1 1 | 1 | | 0.619948 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.541680 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.186864 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.415194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.134170
Printed all double excitations greater than 0.148319
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2122976184 5.7769120605
2 0.5729251703 15.5900869314
3 0.7152326622 19.4624707701
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.980775603594708
@@ 6 2 -108.620148051715830
@@ 6 3 -108.477840559789314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7772 %
Double Excitation Contribution (+/-): 0.2120 % / 1.0108 %
||T1||/||T2|| : 8.9878
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 | | 0.986526 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033742 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052517 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9197 %
Double Excitation Contribution (+/-): 0.1092 % / 0.9712 %
||T1||/||T2|| : 9.5689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.953965 |
| 5 2 | 2 1 | 8 | | -0.211686 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.046229 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.021566 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.039589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.2451 %
Double Excitation Contribution (+/-): 8.2096 % / 55.5453 %
||T1||/||T2|| : 0.7540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.583456 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.423704 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.276915 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.573334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.120408
Printed all double excitations greater than 0.159693
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2597573177 7.0683561725
2 0.6265886646 17.0503448953
3 0.7394732685 20.1220912234
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.933315904298922
@@ 7 2 -108.566484557323435
@@ 7 3 -108.453599953425680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2240 %
Double Excitation Contribution : 5.7760 %
||T1||/||T2|| : 4.0389
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 | | 0.964632 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061431 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088005 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.147371 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194138
Printed all double excitations greater than 0.048067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1449 %
Double Excitation Contribution : 5.8551 %
||T1||/||T2|| : 4.0099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.938230 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.138272 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.078093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.194057
Printed all double excitations greater than 0.048395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.0038 %
Double Excitation Contribution : 54.9962 %
||T1||/||T2|| : 0.9046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | -0.193457 |
| 7 1 | 1 1 | 1 | | 0.619948 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.186864 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.541680 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.415194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.134170
Printed all double excitations greater than 0.148319
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2122976184 5.7769120605
2 0.5729251703 15.5900869314
3 0.7152326622 19.4624707701
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.980775603594694
@@ 7 2 -108.620148051715830
@@ 7 3 -108.477840559789314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7772 %
Double Excitation Contribution (+/-): 0.2120 % / 1.0108 %
||T1||/||T2|| : 8.9878
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 | | 0.986526 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026098 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052517 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9197 %
Double Excitation Contribution (+/-): 0.1092 % / 0.9712 %
||T1||/||T2|| : 9.5689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.953965 |
| 5 3 | 2 1 | 9 | | -0.211686 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.046229 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.021566 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.039589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.2451 %
Double Excitation Contribution (+/-): 8.2096 % / 55.5453 %
||T1||/||T2|| : 0.7540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.583456 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.276915 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.423704 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.573334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.120408
Printed all double excitations greater than 0.159693
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2546253174 6.9287073413
2 0.2743916536 7.4665767114
3 0.9497352437 25.8436106136
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.938447904573437
@@ 8 2 -108.918681568322683
@@ 8 3 -108.243337978289645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6844 %
Double Excitation Contribution : 2.3156 %
||T1||/||T2|| : 6.4950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.694742 |
| 7 2 | 1 1 | 3 | | 0.694742 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011961 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011961 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007168 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007168 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.007120 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007794 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.007120 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007794 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.015759 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008635 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.015759 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008636 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012069 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006387 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.029756 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.015094 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.027604 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.019399 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014092 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016734 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015709 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016734 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012069 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006387 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009255 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.027604 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.019399 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.029756 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009255 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.015094 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014092 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015709 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.006184 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.006184 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008426 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013040 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.021965 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.007098 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011308 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.021965 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008515 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007005 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011308 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008037 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.007175 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006932 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006608 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013574 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013574 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023608 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023608 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006932 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008778 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006608 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006788 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008426 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013040 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.007099 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011308 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011308 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.021965 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.021965 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008515 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007005 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008037 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.007175 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006932 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006608 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013574 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013574 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023608 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006932 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006608 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023608 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008778 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006788 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.006714 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020456 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006387 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014092 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006140 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014167 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009058 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007377 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007492 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012069 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.016094 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016947 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.018246 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008911 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019432 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.012642 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006206 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006256 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012069 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006387 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014092 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.018246 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.012642 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.016094 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008911 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016947 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.006713 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006140 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014167 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007377 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007492 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006256 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020456 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019432 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006206 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197671
Printed all double excitations greater than 0.006087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3349 %
Double Excitation Contribution : 3.6651 %
||T1||/||T2|| : 5.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.690427 |
| 7 2 | 1 1 | 3 | | 0.690423 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.053112 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.055294 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.053112 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.055294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196301
Printed all double excitations greater than 0.038289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0624 %
Double Excitation Contribution : 99.9376 %
||T1||/||T2|| : 0.0250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.014268 |
| 6 3 | 2 1 | 7 | | 0.010279 |
| 7 2 | 1 1 | 3 | | 0.014270 |
| 7 2 | 2 1 | 4 | | -0.010281 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.683267 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.683273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.004998
Printed all double excitations greater than 0.199938
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2052669576 5.5855980489
2 0.2410575451 6.5595094758
3 0.7641623249 20.7939146222
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.987806264371329
@@ 8 2 -108.952015676895982
@@ 8 3 -108.428910897048539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4435 %
Double Excitation Contribution (+/-): 0.0786 % / 0.4779 %
||T1||/||T2|| : 13.3682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.699802 |
| 7 2 | 1 1 | 3 | | 0.699803 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015404 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0458 %
Double Excitation Contribution (+/-): 0.0977 % / 0.8565 %
||T1||/||T2|| : 10.1881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.699474 |
| 7 2 | 1 1 | 3 | | -0.699474 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.026475 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.027723 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.026475 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.027723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4203 %
Double Excitation Contribution (+/-): 0.3347 % / 98.2451 %
||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 1 | 9 | | 0.053136 |
| 8 1 | 1 2 | 2 | | -0.105914 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690762 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.023835
Printed all double excitations greater than 0.198575
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.1930732219712468
Iter. 1: Coupled cluster CC3 energy : -109.2200354528575446
Iter. 2: Coupled cluster CC3 energy : -109.2146940325449691
Iter. 3: Coupled cluster CC3 energy : -109.2156675890299624
Iter. 4: Coupled cluster CC3 energy : -109.2158170287246293
Iter. 5: Coupled cluster CC3 energy : -109.2158849131262599
Iter. 6: Coupled cluster CC3 energy : -109.2159154308784110
Iter. 7: Coupled cluster CC3 energy : -109.2159243177695487
Iter. 8: Coupled cluster CC3 energy : -109.2159260577778355
Iter. 9: Coupled cluster CC3 energy : -109.2159260810504406
Iter. 10: Coupled cluster CC3 energy : -109.2159260740597517
CC3 energy converged to within 0.10D-07 is -109.215926074060
Final 2-norm of the CC vector function: 8.57304932D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8266142735
Total RSTAR energy: -109.1930732220
Total CC3 energy: -109.2159260741
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.621976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3960009321 10.7757335115
2 0.4723491896 12.8532752782
3 0.5295695546 14.4103206148
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.819925141935315
@@ 1 2 -108.743576884505245
@@ 1 3 -108.686356519508408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4158 %
Double Excitation Contribution : 99.5842 %
||T1||/||T2|| : 0.0646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.039671 |
| 2 2 | 2 1 | 12 | | 0.014714 |
| 3 3 | 1 1 | 13 | | -0.039671 |
| 3 3 | 2 1 | 14 | | 0.014714 |
| 5 5 | 1 1 | 15 | | 0.019149 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.382162 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.382162 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.785160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.012896
Printed all double excitations greater than 0.199584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.284059 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568099 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284054 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284056 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568100 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284063 |
+=============================================================================+
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 : 14.4103 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 2 | 8 | | -0.026053 |
| 2 2 | 1 1 | 11 | | 0.018032 |
| 2 2 | 2 1 | 12 | | -0.008296 |
| 3 3 | 1 1 | 13 | | -0.018031 |
| 3 3 | 2 1 | 14 | | 0.008296 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.430863 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.430866 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.508664 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.508659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.007696
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= 0.529570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398265 10.837337
2 0.474354 12.907828
3 0.533204 14.509223
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= 0.533204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398183 10.835102
2 0.474278 12.905749
3 0.533070 14.505566
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= 0.533070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398186 10.835185
2 0.474280 12.905826
3 0.533075 14.505697
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.682851487824934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4207 %
Double Excitation Contribution : 99.5793 %
||T1||/||T2|| : 0.0650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.039860 |
| 2 2 | 2 1 | 12 | | 0.014767 |
| 3 3 | 1 1 | 13 | | -0.039860 |
| 3 3 | 2 1 | 14 | | 0.014767 |
| 5 5 | 1 1 | 15 | | 0.019583 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.382200 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.382200 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.785045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.012972
Printed all double excitations greater than 0.199579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.284055 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568090 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284052 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284053 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568086 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284055 |
+=============================================================================+
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 : 14.5057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1419 %
Double Excitation Contribution : 99.8581 %
||T1||/||T2|| : 0.0377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | -0.025224 |
| 2 2 | 1 1 | 11 | | 0.017872 |
| 2 2 | 2 1 | 12 | | -0.008097 |
| 3 3 | 1 1 | 13 | | -0.017872 |
| 3 3 | 2 1 | 14 | | 0.008097 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.415046 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.415046 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.522556 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.522556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.007533
Printed all double excitations greater than 0.199858
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= 0.474280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399561 10.872595
2 0.475501 12.939032
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= 0.475501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399534 10.871862
2 0.475476 12.938357
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 -108.740450194449636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4237 %
Double Excitation Contribution : 99.5763 %
||T1||/||T2|| : 0.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.039982 |
| 2 2 | 2 1 | 12 | | 0.014800 |
| 3 3 | 1 1 | 13 | | -0.039982 |
| 3 3 | 2 1 | 14 | | 0.014800 |
| 5 5 | 1 1 | 15 | | 0.019833 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.382228 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.382228 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.784973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.013019
Printed all double excitations greater than 0.199576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.284047 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568086 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284045 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284048 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568085 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284049 |
+=============================================================================+
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= 0.399534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401240 10.918286
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.401240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401204 10.917306
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 -108.814722464858164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4276 %
Double Excitation Contribution : 99.5724 %
||T1||/||T2|| : 0.0655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.040132 |
| 2 2 | 2 1 | 12 | | 0.014842 |
| 3 3 | 1 1 | 13 | | -0.040132 |
| 3 3 | 2 1 | 14 | | 0.014842 |
| 5 5 | 1 1 | 15 | | 0.020147 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.382274 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.382274 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.784876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.013078
Printed all double excitations greater than 0.199572
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.874863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5732315660 15.5984243840
2 0.7258977503 19.7526825809
3 0.8044953802 21.8914328860
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.642694508049246
@@ 1 2 -108.490028323746927
@@ 1 3 -108.411430693852267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6626 %
Double Excitation Contribution (+/-): 88.7709 % / 8.5664 %
||T1||/||T2|| : 0.1654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.086577 |
| 2 2 | 2 1 | 12 | | -0.040335 |
| 3 3 | 1 1 | 13 | | 0.086577 |
| 3 3 | 2 1 | 14 | | -0.040335 |
| 5 5 | 1 1 | 15 | | 0.087949 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.905808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9200
Printed all single excitations greater than 0.032635
Printed all double excitations greater than 0.197319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2320 %
Double Excitation Contribution (+/-): 0.6367 % / 21.1313 %
||T1||/||T2|| : 1.8958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.863005 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.106527 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.106527 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.288043 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.288043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.176898
Printed all double excitations greater than 0.093312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.9120 %
Double Excitation Contribution (+/-): 0.8719 % / 40.2161 %
||T1||/||T2|| : 1.1974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.735987 |
| 5 5 | 2 1 | 16 | | 0.164291 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.178026 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.178026 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.386045 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.386045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.153508
Printed all double excitations greater than 0.128200
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= 0.804495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394042 10.722438
2 0.576006 15.673919
3 0.727053 19.784110
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= 0.727053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396116 10.778874
2 0.578884 15.752222
3 0.581157 15.814076
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= 0.581157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399744 10.877593
2 0.583866 15.887806
3 0.585798 15.940367
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= 0.585798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399634 10.874584
2 0.583716 15.883729
3 0.585659 15.936592
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= 0.585659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399637 10.874674
2 0.583720 15.883841
3 0.585663 15.936695
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 -108.630263291848536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1250 %
Double Excitation Contribution (+/-): 0.0473 % / 99.8277 %
||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 2 | 1 1 | 11 | | 0.024185 |
| 3 3 | 1 1 | 13 | | -0.024185 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.007071
Printed all double excitations greater than 0.199875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0591 %
Double Excitation Contribution (+/-): 88.4388 % / 8.5021 %
||T1||/||T2|| : 0.1776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.096364 |
| 2 2 | 2 1 | 12 | | -0.041565 |
| 3 3 | 1 1 | 13 | | 0.096365 |
| 3 3 | 2 1 | 14 | | -0.041565 |
| 5 5 | 1 1 | 15 | | 0.088791 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.904247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9206
Printed all single excitations greater than 0.034981
Printed all double excitations greater than 0.196917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7937 %
Double Excitation Contribution (+/-): 6.3292 % / 89.8771 %
||T1||/||T2|| : 0.1986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.127419 |
| 2 2 | 2 1 | 12 | | 0.051941 |
| 3 3 | 1 1 | 13 | | 0.127419 |
| 3 3 | 2 1 | 14 | | -0.051941 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | -0.917146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.038955
Printed all double excitations greater than 0.196170
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= 0.583720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399683 10.875931
2 0.583783 15.885535
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 -108.632143369103261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1250 %
Double Excitation Contribution (+/-): 0.0473 % / 99.8277 %
||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 2 | 1 1 | 11 | | 0.024185 |
| 3 3 | 1 1 | 13 | | -0.024185 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.007071
Printed all double excitations greater than 0.199875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0596 %
Double Excitation Contribution (+/-): 88.4382 % / 8.5022 %
||T1||/||T2|| : 0.1777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.096376 |
| 2 2 | 2 1 | 12 | | -0.041577 |
| 3 3 | 1 1 | 13 | | 0.096376 |
| 3 3 | 2 1 | 14 | | -0.041578 |
| 5 5 | 1 1 | 15 | | 0.088782 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.904243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9206
Printed all single excitations greater than 0.034983
Printed all double excitations greater than 0.196917
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.399683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403813 10.988324
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403726 10.985931
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 -108.812200525507834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1261 %
Double Excitation Contribution (+/-): 0.0472 % / 99.8267 %
||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 | 11 | | 0.024298 |
| 3 3 | 1 1 | 13 | | -0.024298 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.007102
Printed all double excitations greater than 0.199874
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.649106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4090659153 11.1312497881
2 0.5369052491 14.6099350173
3 0.5675384397 15.4435065357
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.806860158773333
@@ 2 2 -108.679020824970223
@@ 2 3 -108.648387634393941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.0571 %
Double Excitation Contribution : 63.9429 %
||T1||/||T2|| : 0.7509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.593598 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.600879 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.219457 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.431325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.120095
Printed all double excitations greater than 0.159929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.6969 %
Double Excitation Contribution : 61.3031 %
||T1||/||T2|| : 0.7945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.617075 |
+-----------------------------------------------------------------------------+
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.530494 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.522655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.124414
Printed all double excitations greater than 0.156593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8342 %
Double Excitation Contribution : 81.1658 %
||T1||/||T2|| : 0.4817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | -0.429122 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.447147 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.284862 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.695038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.086797
Printed all double excitations greater than 0.180184
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= 0.567538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411064 11.185614
2 0.510555 13.892895
3 0.539040 14.668026
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= 0.539040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411724 11.203583
2 0.511510 13.918900
3 0.539758 14.687572
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= 0.539758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411706 11.203079
2 0.511486 13.918249
3 0.539746 14.687243
Converged root to diff. 0.000012 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.676179794518760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.3077 %
Double Excitation Contribution : 62.6923 %
||T1||/||T2|| : 0.7714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.603928 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.595357 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.217892 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.425294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.122160
Printed all double excitations greater than 0.158357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0374 %
Double Excitation Contribution : 99.9626 %
||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 2 | 3 1 | 7 | | -0.013666 |
| 4 3 | 1 1 | 10 | | -0.013667 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493181 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493182 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493182 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.003866
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.4051 %
Double Excitation Contribution : 60.5949 %
||T1||/||T2|| : 0.8064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.622807 |
+-----------------------------------------------------------------------------+
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.514312 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.530851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.125547
Printed all double excitations greater than 0.155685
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= 0.511486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412341 11.220359
2 0.512415 13.943525
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= 0.512415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412320 11.219785
2 0.512385 13.942700
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.703541248995975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.6074 %
Double Excitation Contribution : 62.3926 %
||T1||/||T2|| : 0.7764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.606377 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.594004 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.217508 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.423858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.122650
Printed all double excitations greater than 0.157978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0375 %
Double Excitation Contribution : 99.9625 %
||T1||/||T2|| : 0.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.013687 |
| 4 3 | 1 1 | 10 | | -0.013687 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493165 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493165 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493166 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.003871
Printed all double excitations greater than 0.199963
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414458 11.277972
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414414 11.276772
Converged root to diff. 0.000044 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.801512312259689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.6317 %
Double Excitation Contribution : 61.3683 %
||T1||/||T2|| : 0.7934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.614676 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.589437 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.216296 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.418774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.124309
Printed all double excitations greater than 0.156676
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.570137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3783408037 10.2951769705
2 0.4230880727 11.5128121017
3 0.4789509020 13.0329170119
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.837585270406407
@@ 2 2 -108.792838001330807
@@ 2 3 -108.736975172066138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2137 %
Double Excitation Contribution (+/-): 0.1249 % / 8.6614 %
||T1||/||T2|| : 3.2220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.947479 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.192641 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.184952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9240 %
Double Excitation Contribution (+/-): 19.3542 % / 76.7219 %
||T1||/||T2|| : 0.2021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.081937 |
| 6 5 | 1 1 | 11 | | -0.172570 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.612514 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.431432 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.573826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.039618
Printed all double excitations greater than 0.196037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.4928 %
Double Excitation Contribution (+/-): 29.2579 % / 37.2493 %
||T1||/||T2|| : 0.7096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.573621 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.532712 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.400939 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.432249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.115746
Printed all double excitations greater than 0.163104
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= 0.478951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379167 10.317657
2 0.426238 11.598537
3 0.482232 13.122190
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= 0.482232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379153 10.317277
2 0.426128 11.595521
3 0.482120 13.119141
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= 0.482120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379153 10.317289
2 0.426131 11.595622
3 0.482123 13.119246
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 -108.733802656918968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6203 %
Double Excitation Contribution (+/-): 0.1252 % / 8.2544 %
||T1||/||T2|| : 3.3066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.949596 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.188540 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.178242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191437
Printed all double excitations greater than 0.057895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6980 %
Double Excitation Contribution (+/-): 18.9894 % / 77.3126 %
||T1||/||T2|| : 0.1960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.082633 |
| 6 5 | 1 1 | 11 | | -0.165656 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.612418 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.427285 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.580735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.038461
Printed all double excitations greater than 0.196267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8090 %
Double Excitation Contribution (+/-): 29.9435 % / 38.2474 %
||T1||/||T2|| : 0.6830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.559011 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.538859 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.411105 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.434849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.112799
Printed all double excitations greater than 0.165156
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= 0.426131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379607 10.329621
2 0.427962 11.645441
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= 0.427962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379606 10.329613
2 0.427905 11.643887
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 -108.788021090229137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8471 %
Double Excitation Contribution (+/-): 0.1257 % / 8.0273 %
||T1||/||T2|| : 3.3564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.950774 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.186193 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.174390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191674
Printed all double excitations greater than 0.057107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5814 %
Double Excitation Contribution (+/-): 18.7840 % / 77.6345 %
||T1||/||T2|| : 0.1927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.083071 |
| 6 5 | 1 1 | 11 | | -0.161924 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.612376 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.424931 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.584482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.037849
Printed all double excitations greater than 0.196386
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379980 10.339788
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379980 10.339789
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 -108.835945809255065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0204 %
Double Excitation Contribution (+/-): 0.1265 % / 7.8531 %
||T1||/||T2|| : 3.3959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.951675 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.184228 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.171583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191855
Printed all double excitations greater than 0.056496
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.649106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4090660360 11.1312530728
2 0.5077016696 13.8152651948
3 0.5369030889 14.6098762350
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.806860038061487
@@ 3 2 -108.708224404485279
@@ 3 3 -108.679022985180026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.0572 %
Double Excitation Contribution : 63.9428 %
||T1||/||T2|| : 0.7509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.593599 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.219459 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.600878 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.431325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.120095
Printed all double excitations greater than 0.159928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0369 %
Double Excitation Contribution : 99.9631 %
||T1||/||T2|| : 0.0192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.013583 |
| 4 2 | 1 1 | 5 | | -0.013583 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493245 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493247 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493251 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.003842
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.7000 %
Double Excitation Contribution : 61.3000 %
||T1||/||T2|| : 0.7946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.617100 |
+-----------------------------------------------------------------------------+
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.522641 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.530478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.124419
Printed all double excitations greater than 0.156589
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= 0.536903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411773 11.204902
2 0.511581 13.920832
3 0.539813 14.689045
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= 0.539813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411704 11.203041
2 0.511484 13.918200
3 0.539746 14.687234
Converged root to diff. 0.000067 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.676180139255976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.3105 %
Double Excitation Contribution : 62.6895 %
||T1||/||T2|| : 0.7715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.603953 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.217899 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.595325 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.425288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.122165
Printed all double excitations greater than 0.158353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9182 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 | 8 | | 0.013664 |
| 4 2 | 1 1 | 5 | | -0.013664 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493178 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493178 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493178 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.003865
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.4285 %
Double Excitation Contribution : 60.5715 %
||T1||/||T2|| : 0.8068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.622992 |
+-----------------------------------------------------------------------------+
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.530865 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.514035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.125584
Printed all double excitations greater than 0.155655
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= 0.511484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412341 11.220361
2 0.512415 13.943527
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= 0.512415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412320 11.219785
2 0.512385 13.942701
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 -108.703541234059074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.6075 %
Double Excitation Contribution : 62.3925 %
||T1||/||T2|| : 0.7764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.606379 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.217507 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.594003 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.423857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.122650
Printed all double excitations greater than 0.157978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0375 %
Double Excitation Contribution : 99.9625 %
||T1||/||T2|| : 0.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.013686 |
| 4 2 | 1 1 | 5 | | -0.013686 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493165 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493165 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493165 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.003871
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= 0.412320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414458 11.277972
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414414 11.276772
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 -108.801512312176939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.6317 %
Double Excitation Contribution : 61.3683 %
||T1||/||T2|| : 0.7934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.614676 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.216296 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.589437 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.418774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.124309
Printed all double excitations greater than 0.156676
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.570137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3783408064 10.2951770461
2 0.4230880698 11.5128120216
3 0.4789509045 13.0329170790
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.837585267628640
@@ 3 2 -108.792838004274955
@@ 3 3 -108.736975169596946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2137 %
Double Excitation Contribution (+/-): 0.1249 % / 8.6614 %
||T1||/||T2|| : 3.2220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.947479 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.192652 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.184942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9240 %
Double Excitation Contribution (+/-): 19.3542 % / 76.7219 %
||T1||/||T2|| : 0.2021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.081937 |
| 7 5 | 1 1 | 11 | | 0.172571 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.612438 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.431432 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.573903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.039618
Printed all double excitations greater than 0.196037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.4928 %
Double Excitation Contribution (+/-): 29.2579 % / 37.2493 %
||T1||/||T2|| : 0.7096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.573622 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.401242 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.532712 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.431947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.115746
Printed all double excitations greater than 0.163104
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= 0.478951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379167 10.317657
2 0.426238 11.598537
3 0.482232 13.122190
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= 0.482232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379153 10.317278
2 0.426128 11.595521
3 0.482120 13.119141
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= 0.482120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379153 10.317289
2 0.426131 11.595622
3 0.482123 13.119245
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 -108.733802672858602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6203 %
Double Excitation Contribution (+/-): 0.1252 % / 8.2544 %
||T1||/||T2|| : 3.3066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.949596 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.188544 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.178239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191437
Printed all double excitations greater than 0.057895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6980 %
Double Excitation Contribution (+/-): 18.9894 % / 77.3126 %
||T1||/||T2|| : 0.1960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.082633 |
| 7 5 | 1 1 | 11 | | 0.165656 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.612374 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.427285 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.580780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.038461
Printed all double excitations greater than 0.196267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8090 %
Double Excitation Contribution (+/-): 29.9435 % / 38.2475 %
||T1||/||T2|| : 0.6830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.559010 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.411439 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.538859 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.434516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.112799
Printed all double excitations greater than 0.165156
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= 0.426131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379607 10.329621
2 0.427962 11.645441
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= 0.427962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379606 10.329613
2 0.427905 11.643887
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 -108.788021089340361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8471 %
Double Excitation Contribution (+/-): 0.1257 % / 8.0273 %
||T1||/||T2|| : 3.3564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.950774 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.186191 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.174393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191674
Printed all double excitations greater than 0.057107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5814 %
Double Excitation Contribution (+/-): 18.7840 % / 77.6345 %
||T1||/||T2|| : 0.1927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.083071 |
| 7 5 | 1 1 | 11 | | 0.161924 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.612363 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.424931 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.584495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.037849
Printed all double excitations greater than 0.196386
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379980 10.339788
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379980 10.339789
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 -108.835945809476769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0204 %
Double Excitation Contribution (+/-): 0.1265 % / 7.8531 %
||T1||/||T2|| : 3.3959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.951675 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.184228 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.171583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191855
Printed all double excitations greater than 0.056496
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.621978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4723491880 12.8532752354
2 0.5295695354 14.4103200935
3 0.5479466566 14.9103869994
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.743576886080433
@@ 4 2 -108.686356538665734
@@ 4 3 -108.667979417456095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.493858 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.493858 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.493858 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.493858 |
+=============================================================================+
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 : 14.4103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0758 %
Double Excitation Contribution : 99.9242 %
||T1||/||T2|| : 0.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.012904 |
| 2 3 | 2 1 | 6 | | -0.005935 |
| 3 2 | 1 1 | 3 | | 0.012904 |
| 3 2 | 2 1 | 4 | | -0.005935 |
| 4 1 | 1 2 | 2 | | 0.018646 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.616684 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.487215 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.240838 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.240838 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.487215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.005507
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2408 %
Double Excitation Contribution : 99.7592 %
||T1||/||T2|| : 0.0491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.029431 |
| 2 3 | 2 1 | 6 | | 0.012040 |
| 3 2 | 1 1 | 3 | | -0.029431 |
| 3 2 | 2 1 | 4 | | 0.012040 |
| 4 1 | 1 2 | 2 | | -0.017291 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.567917 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.243424 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496389 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.496389 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.243424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.009814
Printed all double excitations greater than 0.199759
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= 0.547947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473964 12.897225
2 0.532507 14.490262
3 0.549986 14.965884
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= 0.549986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473921 12.896037
2 0.532429 14.488137
3 0.549931 14.964379
Converged root to diff. 0.000055 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.665995232751030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.493851 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.493851 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.493851 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.493851 |
+=============================================================================+
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 : 14.4881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0736 %
Double Excitation Contribution : 99.9264 %
||T1||/||T2|| : 0.0271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.012854 |
| 2 3 | 2 1 | 6 | | -0.005835 |
| 3 2 | 1 1 | 3 | | 0.012854 |
| 3 2 | 2 1 | 4 | | -0.005835 |
| 4 1 | 1 2 | 2 | | 0.018185 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.598919 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.493837 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.249774 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.249774 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.493837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.005425
Printed all double excitations greater than 0.199926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2617 %
Double Excitation Contribution : 99.7383 %
||T1||/||T2|| : 0.0512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.030861 |
| 2 3 | 2 1 | 6 | | 0.012552 |
| 3 2 | 1 1 | 3 | | -0.030861 |
| 3 2 | 2 1 | 4 | | 0.012552 |
| 4 1 | 1 2 | 2 | | -0.017645 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.576929 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.230322 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.497312 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.497312 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.230322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.010232
Printed all double excitations greater than 0.199738
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= 0.532429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474294 12.906184
2 0.533096 14.506286
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= 0.533096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474279 12.905799
2 0.533072 14.505615
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 -108.682854523305821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.493849 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.493849 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.493849 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.493849 |
+=============================================================================+
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 : 14.5056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0732 %
Double Excitation Contribution : 99.9268 %
||T1||/||T2|| : 0.0271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.012871 |
| 2 3 | 2 1 | 6 | | -0.005826 |
| 3 2 | 1 1 | 3 | | 0.012871 |
| 3 2 | 2 1 | 4 | | -0.005826 |
| 4 1 | 1 2 | 2 | | 0.018075 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.594736 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495502 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.251510 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.251510 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.005412
Printed all double excitations greater than 0.199927
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475501 12.939037
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475476 12.938357
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 -108.740450192687248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.493845 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.493845 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.493845 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.493845 |
+=============================================================================+
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: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.613097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3989792364 10.8567772927
2 0.4508991721 12.2695906108
3 0.5180152299 14.0959114474
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.816946837688533
@@ 4 2 -108.765026902001736
@@ 4 3 -108.697910844160660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1248 %
Double Excitation Contribution (+/-): 0.0473 % / 99.8279 %
||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 | 5 | | 0.024171 |
| 3 2 | 1 1 | 3 | | 0.024171 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489971 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.493562 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493562 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.007066
Printed all double excitations greater than 0.199875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3495 %
Double Excitation Contribution (+/-): 0.1444 % / 99.5061 %
||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 | 5 | | 0.040151 |
| 3 2 | 1 1 | 3 | | -0.040151 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.494311 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.475510 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.475510 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.011824
Printed all double excitations greater than 0.199650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1618 %
Double Excitation Contribution (+/-): 0.4920 % / 99.3463 %
||T1||/||T2|| : 0.0403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.025656 |
| 2 3 | 2 1 | 6 | | -0.012268 |
| 3 2 | 1 1 | 3 | | -0.025657 |
| 3 2 | 2 1 | 4 | | 0.012268 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.217187 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.928691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.008044
Printed all double excitations greater than 0.199838
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= 0.518015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401212 10.917523
2 0.453725 12.346483
3 0.521764 14.197929
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= 0.521764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401126 10.915190
2 0.453618 12.343562
3 0.521622 14.194053
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= 0.521622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401129 10.915279
2 0.453622 12.343672
3 0.521627 14.194201
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.694298777445127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1252 %
Double Excitation Contribution (+/-): 0.0472 % / 99.8275 %
||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 | 5 | | 0.024209 |
| 3 2 | 1 1 | 3 | | 0.024209 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489909 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.493604 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493604 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.007077
Printed all double excitations greater than 0.199875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3563 %
Double Excitation Contribution (+/-): 0.1423 % / 99.5014 %
||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 | 5 | | 0.040523 |
| 3 2 | 1 1 | 3 | | -0.040523 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.493712 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.477428 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.477428 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.493712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.011938
Printed all double excitations greater than 0.199643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1643 %
Double Excitation Contribution (+/-): 0.5029 % / 99.3328 %
||T1||/||T2|| : 0.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.025894 |
| 2 3 | 2 1 | 6 | | -0.012287 |
| 3 2 | 1 1 | 3 | | -0.025894 |
| 3 2 | 2 1 | 4 | | 0.012287 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.218623 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.929715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.008107
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= 0.453622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402650 10.956676
2 0.455516 12.395216
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= 0.455516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402609 10.955543
2 0.455465 12.393831
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 -108.760461163254405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1257 %
Double Excitation Contribution (+/-): 0.0472 % / 99.8271 %
||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 | 5 | | 0.024255 |
| 3 2 | 1 1 | 3 | | 0.024255 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489834 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.493664 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493664 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.007090
Printed all double excitations greater than 0.199874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3611 %
Double Excitation Contribution (+/-): 0.1410 % / 99.4979 %
||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 | 5 | | 0.040789 |
| 3 2 | 1 1 | 3 | | -0.040789 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.493222 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.478718 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.478718 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.493222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.012019
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= 0.402609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403751 10.986628
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403727 10.985966
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 -108.812199238437572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1258 %
Double Excitation Contribution (+/-): 0.0472 % / 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 | 5 | | 0.024271 |
| 3 2 | 1 1 | 3 | | 0.024271 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489800 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.493689 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493689 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.007095
Printed all double excitations greater than 0.199874
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.722291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2550430078 6.9400732761
2 0.3986889544 10.8488783187
3 0.6903138876 18.7843964207
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.960883066231261
@@ 5 2 -108.817237119650443
@@ 5 3 -108.525612186470383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2978 %
Double Excitation Contribution : 3.7022 %
||T1||/||T2|| : 5.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.691311 |
| 7 3 | 1 1 | 16 | | -0.691311 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040605 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040605 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.064444 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.062122 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.064444 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.062122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196263
Printed all double excitations greater than 0.038482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8940 %
Double Excitation Contribution : 3.1060 %
||T1||/||T2|| : 5.5853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.345687 |
| 6 2 | 1 1 | 13 | | 0.633985 |
| 7 3 | 1 1 | 16 | | 0.633985 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.039590 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.039590 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061251 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.061251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196870
Printed all double excitations greater than 0.035247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7875 %
Double Excitation Contribution : 9.2125 %
||T1||/||T2|| : 3.1392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.885877 |
| 6 2 | 1 1 | 13 | | 0.206073 |
| 7 3 | 1 1 | 16 | | 0.206073 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.069200 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.061680 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.106318 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.106318 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.101840 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.077752 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.101840 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.077752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060704
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= 0.690314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255695 6.957817
2 0.400660 10.902504
3 0.690849 18.798953
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= 0.690849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255685 6.957538
2 0.400630 10.901690
3 0.690841 18.798728
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 -108.525085506885134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2996 %
Double Excitation Contribution : 3.7004 %
||T1||/||T2|| : 5.1014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.691305 |
| 7 3 | 1 1 | 16 | | -0.691305 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040597 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040597 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.064245 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.062026 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.064245 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.062026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196265
Printed all double excitations greater than 0.038473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8853 %
Double Excitation Contribution : 3.1147 %
||T1||/||T2|| : 5.5773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.348821 |
| 6 2 | 1 1 | 13 | | 0.633012 |
| 7 3 | 1 1 | 16 | | 0.633012 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.039713 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.039713 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061210 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.061210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196861
Printed all double excitations greater than 0.035297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8306 %
Double Excitation Contribution : 9.1694 %
||T1||/||T2|| : 3.1474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.885292 |
| 6 2 | 1 1 | 13 | | 0.207520 |
| 7 3 | 1 1 | 16 | | 0.207520 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.069156 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.061531 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.106105 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.106105 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.101241 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.077625 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.101241 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.077625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190610
Printed all double excitations greater than 0.060562
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= 0.400630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260582 7.090809
2 0.414436 11.277369
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= 0.414436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260385 7.085437
2 0.413909 11.263030
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= 0.413909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260392 7.085638
2 0.413927 11.263540
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 -108.801998597604538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3168 %
Double Excitation Contribution : 3.6832 %
||T1||/||T2|| : 5.1137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.691267 |
| 7 3 | 1 1 | 16 | | -0.691267 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040549 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.039479 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.039479 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040549 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.062647 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061346 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.062647 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.061346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196282
Printed all double excitations greater than 0.038383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8270 %
Double Excitation Contribution : 3.1730 %
||T1||/||T2|| : 5.5242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.371215 |
| 6 2 | 1 1 | 13 | | 0.625834 |
| 7 3 | 1 1 | 16 | | 0.625834 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.040576 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.040576 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.060783 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.060783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196801
Printed all double excitations greater than 0.035626
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262453 7.141715
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262428 7.141040
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 -108.953497681190598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3249 %
Double Excitation Contribution : 3.6751 %
||T1||/||T2|| : 5.1196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.691254 |
| 7 3 | 1 1 | 16 | | -0.691254 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040514 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.040255 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.040255 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040514 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.061960 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061018 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.061960 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.061018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196291
Printed all double excitations greater than 0.038341
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.558148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1453781195 3.9559398651
2 0.1972015050 5.3661259189
3 0.5514808021 15.0065559899
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.070547954572049
@@ 5 2 -109.018724569076383
@@ 5 3 -108.664445271977314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4724 %
Double Excitation Contribution (+/-): 0.1340 % / 0.3936 %
||T1||/||T2|| : 13.7309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.698732 |
| 7 3 | 1 1 | 16 | | 0.698732 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016616 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4465 %
Double Excitation Contribution (+/-): 0.0853 % / 0.4681 %
||T1||/||T2|| : 13.4044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.700693 |
| 7 3 | 1 1 | 16 | | 0.700693 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015046 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015046 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016995 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5134 %
Double Excitation Contribution (+/-): 0.2436 % / 2.2430 %
||T1||/||T2|| : 6.2623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.961040 |
| 5 1 | 2 2 | 8 | | -0.202971 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.048879 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.048879 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.068539 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.068539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.031538
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= 0.551481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145413 3.956899
2 0.197279 5.368225
3 0.551510 15.007357
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.664415838785786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4724 %
Double Excitation Contribution (+/-): 0.1340 % / 0.3936 %
||T1||/||T2|| : 13.7308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.698732 |
| 7 3 | 1 1 | 16 | | 0.698732 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016617 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4464 %
Double Excitation Contribution (+/-): 0.0853 % / 0.4682 %
||T1||/||T2|| : 13.4033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.700690 |
| 7 3 | 1 1 | 16 | | 0.700690 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015047 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015047 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016995 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5143 %
Double Excitation Contribution (+/-): 0.2433 % / 2.2423 %
||T1||/||T2|| : 6.2634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.961043 |
| 5 1 | 2 2 | 8 | | -0.202980 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.048882 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.048882 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.068527 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.068527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.031532
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= 0.197279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147136 4.003765
2 0.200804 5.464157
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= 0.200804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147122 4.003401
2 0.200776 5.463387
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 -109.015150279298467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4761 %
Double Excitation Contribution (+/-): 0.1336 % / 0.3904 %
||T1||/||T2|| : 13.7790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.698628 |
| 7 3 | 1 1 | 16 | | 0.698628 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016415 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4464 %
Double Excitation Contribution (+/-): 0.0843 % / 0.4693 %
||T1||/||T2|| : 13.4026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.700593 |
| 7 3 | 1 1 | 16 | | 0.700593 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014969 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014969 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016847 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014881
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147342 4.009384
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147341 4.009362
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 -109.068584731284048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4766 %
Double Excitation Contribution (+/-): 0.1334 % / 0.3900 %
||T1||/||T2|| : 13.7858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.698618 |
| 7 3 | 1 1 | 16 | | 0.698618 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016394 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014470
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.739473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2517213893 6.8496874389
2 0.6066105693 16.5067132669
3 0.6740578199 18.3420463176
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.964204684730660
@@ 6 2 -108.609315504764666
@@ 6 3 -108.541868254140056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0269 %
Double Excitation Contribution : 6.9731 %
||T1||/||T2|| : 3.6525
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 | | 0.958996 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.071236 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.164559 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.099585 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.192901
Printed all double excitations greater than 0.052813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4055 %
Double Excitation Contribution : 11.5945 %
||T1||/||T2|| : 2.7613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.900437 |
| 6 1 | 1 1 | 1 | | 0.196276 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.244713 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.090284 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.106943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.188048
Printed all double excitations greater than 0.068101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.0879 %
Double Excitation Contribution : 64.9121 %
||T1||/||T2|| : 0.7352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | -0.312210 |
| 6 1 | 1 1 | 1 | | 0.476181 |
| 6 1 | 1 2 | 4 | | -0.119837 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.576532 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.210633 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.472119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.118470
Printed all double excitations greater than 0.161136
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= 0.674058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252269 6.864582
2 0.607680 16.535803
3 0.676392 18.405563
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= 0.676392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252250 6.864085
2 0.607643 16.534819
3 0.676311 18.403354
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.539615246448051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0595 %
Double Excitation Contribution : 6.9405 %
||T1||/||T2|| : 3.6617
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 | | 0.959161 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.070944 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.164156 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.099315 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.192935
Printed all double excitations greater than 0.052690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7356 %
Double Excitation Contribution : 11.2644 %
||T1||/||T2|| : 2.8067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.902682 |
| 6 1 | 1 1 | 1 | | 0.193940 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.239786 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.090367 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.103942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.188399
Printed all double excitations greater than 0.067125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1404 %
Double Excitation Contribution : 64.8596 %
||T1||/||T2|| : 0.7361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | -0.305821 |
| 6 1 | 1 1 | 1 | | 0.480714 |
| 6 1 | 1 2 | 4 | | -0.120594 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.576524 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.209704 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.471955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.118559
Printed all double excitations greater than 0.161071
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= 0.607643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252791 6.878780
2 0.608680 16.563033
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= 0.608680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252783 6.878576
2 0.608665 16.562622
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 -108.607260896427036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0926 %
Double Excitation Contribution : 6.9074 %
||T1||/||T2|| : 3.6711
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 | | 0.959329 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.070656 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.163742 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.099032 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.192969
Printed all double excitations greater than 0.052564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0524 %
Double Excitation Contribution : 10.9476 %
||T1||/||T2|| : 2.8521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.904855 |
| 6 1 | 1 1 | 1 | | 0.191610 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.234956 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.090384 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.100970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.188735
Printed all double excitations greater than 0.066174
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255131 6.942459
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255118 6.942118
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 -108.960807910668166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2413 %
Double Excitation Contribution : 6.7587 %
||T1||/||T2|| : 3.7143
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 | | 0.960082 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069417 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.161862 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.097696 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.193123
Printed all double excitations greater than 0.051995
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.715233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2053212642 5.5870758065
2 0.5587626889 15.2047062098
3 0.6291940694 17.1212415647
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.010604809865555
@@ 6 2 -108.657163385160359
@@ 6 3 -108.586732004671902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5911 %
Double Excitation Contribution (+/-): 0.2504 % / 1.1585 %
||T1||/||T2|| : 8.3652
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 | | 0.986438 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033194 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.059461 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028817 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2716 %
Double Excitation Contribution (+/-): 0.1373 % / 1.5911 %
||T1||/||T2|| : 7.5404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.955479 |
| 5 2 | 2 1 | 8 | | -0.198374 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.077309 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.054361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3353 %
Double Excitation Contribution (+/-): 15.0877 % / 70.5769 %
||T1||/||T2|| : 0.4091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | -0.088695 |
| 5 2 | 1 1 | 7 | | -0.117475 |
| 6 1 | 1 1 | 1 | | 0.335836 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.531573 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.378197 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.611638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.075724
Printed all double excitations greater than 0.185110
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= 0.629194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206051 5.606938
2 0.559844 15.234125
3 0.632640 17.215022
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= 0.632640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206028 5.606317
2 0.559808 15.233143
3 0.632512 17.211532
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= 0.632512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206029 5.606340
2 0.559809 15.233180
3 0.632517 17.211659
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 -108.583409213349711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5969 %
Double Excitation Contribution (+/-): 0.2489 % / 1.1541 %
||T1||/||T2|| : 8.3828
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 | | 0.986441 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033287 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.059303 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028734 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3179 %
Double Excitation Contribution (+/-): 0.1349 % / 1.5472 %
||T1||/||T2|| : 7.6453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.955521 |
| 5 2 | 2 1 | 8 | | -0.198840 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.075323 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.026016 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.053731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6211 %
Double Excitation Contribution (+/-): 14.8449 % / 70.5341 %
||T1||/||T2|| : 0.4138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | -0.088966 |
| 5 2 | 1 1 | 7 | | -0.108179 |
| 6 1 | 1 1 | 1 | | 0.343141 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.529416 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.375089 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.613634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.076475
Printed all double excitations greater than 0.184801
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= 0.559809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206587 5.621510
2 0.560647 15.255972
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= 0.560647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206582 5.621394
2 0.560637 15.255697
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.655289522661164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6014 %
Double Excitation Contribution (+/-): 0.2479 % / 1.1507 %
||T1||/||T2|| : 8.3964
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 | | 0.986444 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033352 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.059167 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028676 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3514 %
Double Excitation Contribution (+/-): 0.1335 % / 1.5151 %
||T1||/||T2|| : 7.7239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.955570 |
| 5 2 | 2 1 | 8 | | -0.199141 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.073940 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.025851 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.053084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198345
Printed all double excitations greater than 0.025679
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208840 5.682825
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208830 5.682563
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 -109.007095715002364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6235 %
Double Excitation Contribution (+/-): 0.2432 % / 1.1334 %
||T1||/||T2|| : 8.4645
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 | | 0.986474 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033540 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.058481 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028362 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023465
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.739473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2517213893 6.8496874389
2 0.6066105693 16.5067132669
3 0.6740578199 18.3420463176
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.964204684730646
@@ 7 2 -108.609315504764652
@@ 7 3 -108.541868254140070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0269 %
Double Excitation Contribution : 6.9731 %
||T1||/||T2|| : 3.6525
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 | | 0.958996 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.071236 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.099585 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.164559 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.192901
Printed all double excitations greater than 0.052813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4055 %
Double Excitation Contribution : 11.5945 %
||T1||/||T2|| : 2.7613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.900437 |
| 7 1 | 1 1 | 1 | | 0.196276 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.244713 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.106943 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.090284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.188048
Printed all double excitations greater than 0.068101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.0879 %
Double Excitation Contribution : 64.9121 %
||T1||/||T2|| : 0.7352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | -0.312210 |
| 7 1 | 1 1 | 1 | | 0.476181 |
| 7 1 | 1 2 | 4 | | -0.119837 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.210633 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.576532 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.472119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.118470
Printed all double excitations greater than 0.161136
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= 0.674058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252269 6.864582
2 0.607680 16.535803
3 0.676392 18.405563
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= 0.676392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252250 6.864085
2 0.607643 16.534819
3 0.676311 18.403354
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.539615246448051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0595 %
Double Excitation Contribution : 6.9405 %
||T1||/||T2|| : 3.6617
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 | | 0.959161 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.070944 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.099315 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.164156 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.192935
Printed all double excitations greater than 0.052690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7356 %
Double Excitation Contribution : 11.2644 %
||T1||/||T2|| : 2.8067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.902682 |
| 7 1 | 1 1 | 1 | | 0.193940 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.239786 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.103942 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.090367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.188399
Printed all double excitations greater than 0.067125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1404 %
Double Excitation Contribution : 64.8596 %
||T1||/||T2|| : 0.7361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | -0.305821 |
| 7 1 | 1 1 | 1 | | 0.480714 |
| 7 1 | 1 2 | 4 | | -0.120594 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.209704 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.576524 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.471955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.118559
Printed all double excitations greater than 0.161071
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= 0.607643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252791 6.878780
2 0.608680 16.563033
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= 0.608680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252783 6.878576
2 0.608665 16.562622
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 -108.607260896427036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0926 %
Double Excitation Contribution : 6.9074 %
||T1||/||T2|| : 3.6711
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 | | 0.959329 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.070656 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.099032 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.163742 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.192969
Printed all double excitations greater than 0.052564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0524 %
Double Excitation Contribution : 10.9476 %
||T1||/||T2|| : 2.8521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.904855 |
| 7 1 | 1 1 | 1 | | 0.191610 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.234956 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.100970 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.090384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.188735
Printed all double excitations greater than 0.066174
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255131 6.942459
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255118 6.942118
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 -108.960807910668166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2413 %
Double Excitation Contribution : 6.7587 %
||T1||/||T2|| : 3.7143
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 | | 0.960082 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069417 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.097696 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.161862 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.193123
Printed all double excitations greater than 0.051995
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.715233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2053212642 5.5870758065
2 0.5587626889 15.2047062098
3 0.6291940694 17.1212415647
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.010604809865555
@@ 7 2 -108.657163385160359
@@ 7 3 -108.586732004671902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5911 %
Double Excitation Contribution (+/-): 0.2504 % / 1.1585 %
||T1||/||T2|| : 8.3652
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 | | 0.986438 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028817 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.059461 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033194 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2716 %
Double Excitation Contribution (+/-): 0.1373 % / 1.5911 %
||T1||/||T2|| : 7.5404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.955479 |
| 5 3 | 2 1 | 9 | | -0.198374 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.077309 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.054361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3353 %
Double Excitation Contribution (+/-): 15.0877 % / 70.5769 %
||T1||/||T2|| : 0.4091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | -0.088695 |
| 5 3 | 1 1 | 8 | | -0.117475 |
| 7 1 | 1 1 | 1 | | 0.335836 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.378197 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.531573 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.611638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.075724
Printed all double excitations greater than 0.185110
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= 0.629194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206051 5.606938
2 0.559844 15.234125
3 0.632640 17.215022
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= 0.632640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206028 5.606317
2 0.559808 15.233143
3 0.632512 17.211532
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= 0.632512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206029 5.606340
2 0.559809 15.233180
3 0.632517 17.211659
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 -108.583409213349697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5969 %
Double Excitation Contribution (+/-): 0.2489 % / 1.1541 %
||T1||/||T2|| : 8.3828
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 | | 0.986441 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028734 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.059303 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033287 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3179 %
Double Excitation Contribution (+/-): 0.1349 % / 1.5472 %
||T1||/||T2|| : 7.6453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.955521 |
| 5 3 | 2 1 | 9 | | -0.198840 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.075323 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.026016 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.053731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6211 %
Double Excitation Contribution (+/-): 14.8449 % / 70.5341 %
||T1||/||T2|| : 0.4138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | -0.088966 |
| 5 3 | 1 1 | 8 | | -0.108179 |
| 7 1 | 1 1 | 1 | | 0.343141 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.375089 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.529416 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.613634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.076475
Printed all double excitations greater than 0.184801
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= 0.559809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206587 5.621510
2 0.560647 15.255972
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= 0.560647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206582 5.621394
2 0.560637 15.255697
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.655289522661164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6014 %
Double Excitation Contribution (+/-): 0.2479 % / 1.1507 %
||T1||/||T2|| : 8.3964
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 | | 0.986444 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028676 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.059167 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033352 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3514 %
Double Excitation Contribution (+/-): 0.1335 % / 1.5151 %
||T1||/||T2|| : 7.7239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.955570 |
| 5 3 | 2 1 | 9 | | -0.199141 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.073940 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.025851 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.053084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198345
Printed all double excitations greater than 0.025679
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208840 5.682825
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208830 5.682563
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 -109.007095715002350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6235 %
Double Excitation Contribution (+/-): 0.2432 % / 1.1334 %
||T1||/||T2|| : 8.4645
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 | | 0.986474 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028362 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.058481 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033540 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023465
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.949735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2317324069 6.3057595592
2 0.2494554953 6.7880293253
3 0.8282298195 22.5372798324
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.984193667118035
@@ 8 2 -108.966470578780417
@@ 8 3 -108.387696254566961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9782 %
Double Excitation Contribution : 2.0218 %
||T1||/||T2|| : 6.9615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.696889 |
| 7 2 | 1 1 | 3 | | 0.696889 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010635 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010635 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006800 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006800 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.005727 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007195 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.005727 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007195 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014755 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008071 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014755 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008071 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012423 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006555 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022616 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.011667 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.021661 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.016564 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014512 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016581 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015817 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016581 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012423 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006555 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.008555 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.021661 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.016564 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022616 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.008555 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.011667 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014512 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015817 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008494 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013158 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022338 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006265 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011242 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022338 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009076 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005947 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006867 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011242 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007993 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006097 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006810 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006846 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013379 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013379 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023950 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023950 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006810 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008773 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006846 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006675 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008494 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013158 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006265 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011242 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011242 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022338 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022338 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009076 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005947 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006867 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007993 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006097 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006810 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006846 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013379 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013379 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023950 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006810 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006846 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023950 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008773 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006675 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.005868 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.011773 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006519 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020770 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006555 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014512 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006127 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014255 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009165 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006980 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007550 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012423 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.006564 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.013417 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007519 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008744 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.020006 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.008520 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.005941 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006457 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006177 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012423 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.005868 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006555 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014512 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007519 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.008520 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.006564 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008744 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.013417 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.011773 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006519 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006127 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014255 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006979 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007550 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.005941 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006177 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020770 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.020006 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006457 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.005688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2821 %
Double Excitation Contribution : 3.7179 %
||T1||/||T2|| : 5.0889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.691365 |
| 7 2 | 1 1 | 3 | | 0.691365 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.066320 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.062823 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.066320 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.062823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196247
Printed all double excitations greater than 0.038564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0681 %
Double Excitation Contribution : 99.9319 %
||T1||/||T2|| : 0.0261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.016908 |
| 6 3 | 2 1 | 7 | | 0.007234 |
| 7 2 | 1 1 | 3 | | 0.016907 |
| 7 2 | 2 1 | 4 | | -0.007234 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684230 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.005220
Printed all double excitations greater than 0.199932
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= 0.828230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234939 6.393014
2 0.252672 6.875557
3 0.834503 22.707989
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= 0.834503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234790 6.388960
2 0.252522 6.871461
3 0.834198 22.699679
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= 0.834198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234797 6.389153
2 0.252529 6.871655
3 0.834213 22.700087
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 -108.381713217237959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9566 %
Double Excitation Contribution : 2.0434 %
||T1||/||T2|| : 6.9238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.696750 |
| 7 2 | 1 1 | 3 | | 0.696750 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010690 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010690 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006808 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006808 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.005818 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007251 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.005818 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007251 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014793 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008103 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014793 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008103 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012420 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006554 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.023253 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012045 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.022186 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.016895 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014505 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016603 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015819 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016603 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012420 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006554 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.008581 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.022186 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.016895 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.023253 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.008581 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012045 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014505 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015819 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008498 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013163 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022338 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006333 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011252 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022338 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009066 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005915 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006873 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011252 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007998 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006163 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006815 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006834 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013409 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013409 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023951 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023951 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006815 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008782 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006834 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006692 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008498 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013163 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006333 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011252 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011252 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022338 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022338 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009066 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005915 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006873 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007998 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006163 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006815 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006834 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013409 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013409 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023951 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006815 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006834 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023951 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008782 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006692 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.005815 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.011456 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006420 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020762 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006554 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014505 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006121 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014234 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009158 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006989 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007543 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012420 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007168 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.013757 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008235 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008747 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019978 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.008907 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.005929 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006444 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006182 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012420 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.005815 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006554 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014505 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008235 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.008907 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007168 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008747 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.013757 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.011456 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006420 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006121 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014234 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006989 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007543 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.005929 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006182 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020762 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019978 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006444 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.005718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2902 %
Double Excitation Contribution : 3.7098 %
||T1||/||T2|| : 5.0947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.691333 |
| 7 2 | 1 1 | 3 | | 0.691333 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.065300 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.062447 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.065300 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.062447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196255
Printed all double excitations greater than 0.038522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0677 %
Double Excitation Contribution : 99.9323 %
||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 | 6 | | -0.016805 |
| 6 3 | 2 1 | 7 | | 0.007331 |
| 7 2 | 1 1 | 3 | | 0.016805 |
| 7 2 | 2 1 | 4 | | -0.007332 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684252 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.005205
Printed all double excitations greater than 0.199932
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= 0.252529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244605 6.656039
2 0.262551 7.144386
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= 0.262551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244486 6.652797
2 0.262427 7.140999
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= 0.262427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244487 6.652836
2 0.262428 7.141040
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.953497689597356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8932 %
Double Excitation Contribution : 2.1068 %
||T1||/||T2|| : 6.8166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.696318 |
| 7 2 | 1 1 | 3 | | 0.696318 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010894 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010894 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006845 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006845 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006103 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007424 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006103 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007424 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014924 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008212 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014924 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008212 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012393 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006545 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.025055 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013114 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.023655 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.017824 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014466 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016632 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015788 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016632 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012393 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006545 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.008678 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.023655 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.017824 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.025055 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.008678 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013114 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014466 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015788 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008499 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013175 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022320 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006537 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011280 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022320 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008985 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006892 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011280 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008007 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006374 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006828 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006791 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013486 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013486 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023929 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023929 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006828 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008804 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006791 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006734 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008499 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013175 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006537 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011280 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011280 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022320 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022320 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008985 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006892 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008007 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006374 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006828 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006791 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013486 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013486 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023929 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006828 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006791 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023929 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008804 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006734 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.010390 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006081 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020672 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006545 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014466 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006110 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014157 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009124 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007029 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007519 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012393 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.008983 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.014745 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.010383 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008755 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019828 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010035 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.005892 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006403 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006197 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012393 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006545 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014466 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.010383 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010035 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.008983 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008755 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.014745 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.010390 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006081 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006110 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014157 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007029 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007519 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.005892 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006197 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020672 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019828 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006403 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.005806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3250 %
Double Excitation Contribution : 3.6750 %
||T1||/||T2|| : 5.1197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.691254 |
| 7 2 | 1 1 | 3 | | 0.691254 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.061955 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.061028 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.061955 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.061028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196291
Printed all double excitations greater than 0.038340
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244699 6.658586
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244696 6.658521
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 -108.971229934683663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8919 %
Double Excitation Contribution : 2.1081 %
||T1||/||T2|| : 6.8143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.696310 |
| 7 2 | 1 1 | 3 | | 0.696310 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010899 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010899 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006847 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006847 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006110 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007431 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006110 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007431 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014929 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008217 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014929 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008217 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012393 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006544 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.025086 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013141 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.023681 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.017848 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014465 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016631 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015787 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016631 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012393 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006544 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.008682 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.023681 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.017848 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.025086 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.008682 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013141 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014465 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015787 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008499 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013176 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022320 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006538 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011281 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022320 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008983 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006893 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011281 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008007 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006377 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006828 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006791 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013487 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013487 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023929 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023929 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006828 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008805 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006791 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006736 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008499 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013176 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006538 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011281 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011281 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022320 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022320 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008983 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006893 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008007 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006377 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006828 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006791 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013487 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013487 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023929 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006828 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006791 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023929 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008805 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006736 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.010373 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006076 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020667 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006544 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014465 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006111 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014155 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009124 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007031 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007519 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012393 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.009016 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.014767 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.010421 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008756 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019822 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010060 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.005893 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006404 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006198 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012393 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006544 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014465 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.010421 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010060 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.009016 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008756 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.014767 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.010373 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006076 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006111 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014155 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007031 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007519 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.005893 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006198 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020667 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019822 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006404 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.005808
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.764162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1943570059 5.2887231610
2 0.2239230879 6.0932571777
3 0.6739980989 18.3404212270
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.021569068177484
@@ 8 2 -108.992002986181902
@@ 8 3 -108.541927975122164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4472 %
Double Excitation Contribution (+/-): 0.0861 % / 0.4667 %
||T1||/||T2|| : 13.4124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700770 |
| 7 2 | 1 1 | 3 | | 0.700770 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.017094 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.017094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9329 %
Double Excitation Contribution (+/-): 0.1075 % / 0.9595 %
||T1||/||T2|| : 9.6288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700006 |
| 7 2 | 1 1 | 3 | | -0.700006 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.033543 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.031676 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.033543 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.031676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0809 %
Double Excitation Contribution (+/-): 0.3768 % / 98.5424 %
||T1||/||T2|| : 0.1045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.043944 |
| 8 1 | 1 2 | 2 | | -0.093235 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692636 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.020793
Printed all double excitations greater than 0.198916
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= 0.673998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195693 5.325090
2 0.225514 6.136549
3 0.677014 18.422490
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= 0.677014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195652 5.323972
2 0.225468 6.135292
3 0.676918 18.419876
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.539008081340484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4467 %
Double Excitation Contribution (+/-): 0.0858 % / 0.4675 %
||T1||/||T2|| : 13.4068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700734 |
| 7 2 | 1 1 | 3 | | 0.700734 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.017052 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.017052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9392 %
Double Excitation Contribution (+/-): 0.1072 % / 0.9536 %
||T1||/||T2|| : 9.6576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.699995 |
| 7 2 | 1 1 | 3 | | -0.699995 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.033160 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.031515 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.033160 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.031515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0894 %
Double Excitation Contribution (+/-): 0.3750 % / 98.5356 %
||T1||/||T2|| : 0.1049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.044212 |
| 8 1 | 1 2 | 2 | | -0.093578 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692581 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.020875
Printed all double excitations greater than 0.198908
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= 0.225468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200566 5.457689
2 0.231374 6.296010
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= 0.231374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200518 5.456362
2 0.231318 6.294494
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 -108.984607669960269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4463 %
Double Excitation Contribution (+/-): 0.0844 % / 0.4693 %
||T1||/||T2|| : 13.4021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700599 |
| 7 2 | 1 1 | 3 | | 0.700599 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016856 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9642 %
Double Excitation Contribution (+/-): 0.1055 % / 0.9302 %
||T1||/||T2|| : 9.7748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.699955 |
| 7 2 | 1 1 | 3 | | -0.699955 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.031699 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.030902 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.031699 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.030902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020355
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200776 5.463393
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200774 5.463336
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 -109.015152155592006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4464 %
Double Excitation Contribution (+/-): 0.0843 % / 0.4693 %
||T1||/||T2|| : 13.4024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700594 |
| 7 2 | 1 1 | 3 | | 0.700594 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016849 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014881
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8266142735
Total MP2 energy: -109.2186559218
Total CC2 energy: -109.2330828525
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8155453 | 22.19212 | 178991.497 | 90.76 |
| ^1Ag | 2 | 0.9909061 | 26.96393 | 217478.757 | 79.29 |
| ^1Ag | 3 | 1.0093056 | 27.46460 | 221516.981 | 82.93 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7623600 | 20.74487 | 167318.685 | 97.26 |
| ^3Ag | 2 | 0.9438617 | 25.68378 | 207153.702 | 97.54 |
| ^3Ag | 3 | 1.0009074 | 27.23608 | 219673.778 | 96.09 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4908829 | 13.35760 | 107736.350 | 88.12 |
| ^1B3u | 2 | 0.9996639 | 27.20224 | 219400.873 | 89.06 |
| ^1B3u | 3 | 1.0506379 | 28.58931 | 230588.357 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3983820 | 10.84053 | 87434.746 | 97.58 |
| ^3B3u | 2 | 0.9759577 | 26.55716 | 214197.949 | 96.00 |
| ^3B3u | 3 | 1.0155778 | 27.63528 | 222893.565 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4908822 | 13.35758 | 107736.191 | 88.12 |
| ^1B2u | 2 | 0.9996642 | 27.20225 | 219400.922 | 89.06 |
| ^1B2u | 3 | 1.0506374 | 28.58930 | 230588.257 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3983828 | 10.84055 | 87434.914 | 97.58 |
| ^3B2u | 2 | 0.9759575 | 26.55716 | 214197.919 | 96.00 |
| ^3B2u | 3 | 1.0155795 | 27.63532 | 222893.925 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0093057 | 27.46461 | 221516.995 | 73.93 |
| ^1B1g | 2 | 1.0161164 | 27.64993 | 223011.769 | 75.65 |
| ^1B1g | 3 | 1.2024753 | 32.72102 | 263912.819 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0021853 | 27.27085 | 219954.239 | 93.93 |
| ^3B1g | 2 | 1.0153193 | 27.62824 | 222836.820 | 92.09 |
| ^3B1g | 3 | 1.2024754 | 32.72102 | 263912.833 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3041411 | 8.27610 | 66751.255 | 97.83 |
| ^1B1u | 2 | 0.4691822 | 12.76710 | 102973.589 | 97.39 |
| ^1B1u | 3 | 0.7051873 | 19.18912 | 154770.727 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1895283 | 5.15733 | 41596.650 | 99.53 |
| ^3B1u | 2 | 0.2361111 | 6.42491 | 51820.403 | 99.51 |
| ^3B1u | 3 | 0.5722215 | 15.57094 | 125588.097 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2675897 | 7.28149 | 58729.150 | 94.86 |
| ^1B2g | 2 | 0.6614520 | 17.99902 | 145171.928 | 97.78 |
| ^1B2g | 3 | 0.8828475 | 24.02350 | 193762.630 | 85.86 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2249479 | 6.12114 | 49370.351 | 98.65 |
| ^3B2g | 2 | 0.6058241 | 16.48531 | 132963.019 | 99.44 |
| ^3B2g | 3 | 0.8545269 | 23.25286 | 187546.970 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2675897 | 7.28149 | 58729.150 | 94.86 |
| ^1B3g | 2 | 0.6614520 | 17.99902 | 145171.928 | 97.78 |
| ^1B3g | 3 | 0.8828475 | 24.02350 | 193762.630 | 85.86 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2249479 | 6.12114 | 49370.351 | 98.65 |
| ^3B3g | 2 | 0.6058241 | 16.48531 | 132963.019 | 99.44 |
| ^3B3g | 3 | 0.8545269 | 23.25286 | 187546.970 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2785470 | 7.57965 | 61133.996 | 98.30 |
| ^1Au | 2 | 0.3041408 | 8.27609 | 66751.180 | 97.83 |
| ^1Au | 3 | 1.1608507 | 31.58835 | 254777.278 | 92.34 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2361054 | 6.42476 | 51819.149 | 99.51 |
| ^3Au | 2 | 0.2741476 | 7.45994 | 60168.444 | 99.33 |
| ^3Au | 3 | 1.1510175 | 31.32078 | 252619.130 | 98.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.4175375792
2 ^1Ag -108.2421767178
3 ^1Ag -108.2237772128
1 ^3Ag -108.4707228246
2 ^3Ag -108.2892211271
3 ^3Ag -108.2321754661
1 ^1B3u -108.7421999173
2 ^1B3u -108.2334189134
3 ^1B3u -108.1824449846
1 ^3B3u -108.8347008327
2 ^3B3u -108.2571251756
3 ^3B3u -108.2175050341
1 ^1B2u -108.7422006440
2 ^1B2u -108.2334186869
3 ^1B2u -108.1824454366
1 ^3B2u -108.8347000672
2 ^3B2u -108.2571253144
3 ^3B2u -108.2175033928
1 ^1B1g -108.2237771516
2 ^1B1g -108.2169664602
3 ^1B1g -108.0306075597
1 ^3B1g -108.2308975898
2 ^3B1g -108.2177635845
3 ^3B1g -108.0306074989
1 ^1B1u -108.9289417550
2 ^1B1u -108.7639006545
3 ^1B1u -108.5278955284
1 ^3B1u -109.0435545701
2 ^3B1u -108.9969717196
3 ^3B1u -108.6608613731
1 ^1B2g -108.9654931557
2 ^1B2g -108.5716308735
3 ^1B2g -108.3502353421
1 ^3B2g -109.0081349778
2 ^3B2g -108.6272587570
3 ^3B2g -108.3785559758
1 ^1B3g -108.9654931557
2 ^1B3g -108.5716308735
3 ^1B3g -108.3502353421
1 ^3B3g -109.0081349778
2 ^3B3g -108.6272587570
3 ^3B3g -108.3785559758
1 ^1Au -108.9545358709
2 ^1Au -108.9289420961
3 ^1Au -108.0722321503
1 ^3Au -108.9969774351
2 ^3Au -108.9589352463
3 ^3Au -108.0820653952
Total SCF energy: -108.8266142735
Total RSTAR energy: -109.2330828525
Total CCSD energy: -109.1930732220
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4615761 | 12.56013 | 101304.249 | 0.58 |
| ^1Ag | 2 | 0.6082537 | 16.55143 | 133496.256 | 0.16 |
| ^1Ag | 3 | 0.6219755 | 16.92482 | 136507.848 | 4.81 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6634410 | 18.05315 | 145608.471 | 8.15 |
| ^3Ag | 2 | 0.7504660 | 20.42122 | 164708.246 | 93.80 |
| ^3Ag | 3 | 0.8748633 | 23.80624 | 192010.295 | 25.82 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4506797 | 12.26362 | 98912.757 | 63.17 |
| ^1B3u | 2 | 0.6040058 | 16.43583 | 132563.947 | 28.15 |
| ^1B3u | 3 | 0.6491062 | 17.66308 | 142462.353 | 5.41 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3875778 | 10.54653 | 85063.504 | 96.48 |
| ^3B3u | 2 | 0.5076788 | 13.81464 | 111422.626 | 1.62 |
| ^3B3u | 3 | 0.5701374 | 15.51423 | 125130.694 | 9.85 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4506797 | 12.26362 | 98912.757 | 63.17 |
| ^1B2u | 2 | 0.6040058 | 16.43583 | 132563.945 | 28.15 |
| ^1B2u | 3 | 0.6491063 | 17.66308 | 142462.358 | 5.41 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3875778 | 10.54653 | 85063.503 | 96.48 |
| ^3B2u | 2 | 0.5076789 | 13.81465 | 111422.636 | 1.62 |
| ^3B2u | 3 | 0.5701373 | 15.51423 | 125130.683 | 9.85 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5290220 | 14.39542 | 116106.902 | 0.00 |
| ^1B1g | 2 | 0.6082537 | 16.55142 | 133496.248 | 0.08 |
| ^1B1g | 3 | 0.6219777 | 16.92488 | 136508.332 | 2.60 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4606904 | 12.53602 | 101109.849 | 0.14 |
| ^3B1g | 2 | 0.5200024 | 14.14999 | 114127.343 | 0.52 |
| ^3B1g | 3 | 0.6130973 | 16.68323 | 134559.311 | 0.47 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2743915 | 7.46657 | 60221.984 | 96.34 |
| ^1B1u | 2 | 0.4644545 | 12.63845 | 101935.978 | 96.68 |
| ^1B1u | 3 | 0.7222912 | 19.65454 | 158524.599 | 92.98 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1462317 | 3.97917 | 32094.148 | 99.50 |
| ^3B1u | 2 | 0.2052667 | 5.58559 | 45050.843 | 99.44 |
| ^3B1u | 3 | 0.5581480 | 15.18798 | 122499.319 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2597573 | 7.06836 | 57010.141 | 94.22 |
| ^1B2g | 2 | 0.6265887 | 17.05034 | 137520.315 | 94.14 |
| ^1B2g | 3 | 0.7394733 | 20.12209 | 162295.622 | 45.00 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2122976 | 5.77691 | 46593.941 | 98.78 |
| ^3B2g | 2 | 0.5729252 | 15.59009 | 125742.539 | 98.92 |
| ^3B2g | 3 | 0.7152327 | 19.46247 | 156975.423 | 36.25 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2597573 | 7.06836 | 57010.141 | 94.22 |
| ^1B3g | 2 | 0.6265887 | 17.05034 | 137520.315 | 94.14 |
| ^1B3g | 3 | 0.7394733 | 20.12209 | 162295.622 | 45.00 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2122976 | 5.77691 | 46593.941 | 98.78 |
| ^3B3g | 2 | 0.5729252 | 15.59009 | 125742.539 | 98.92 |
| ^3B3g | 3 | 0.7152327 | 19.46247 | 156975.423 | 36.25 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2546253 | 6.92871 | 55883.797 | 97.68 |
| ^1Au | 2 | 0.2743917 | 7.46658 | 60222.006 | 96.33 |
| ^1Au | 3 | 0.9497352 | 25.84361 | 208442.791 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2052670 | 5.58560 | 45050.889 | 99.44 |
| ^3Au | 2 | 0.2410575 | 6.55951 | 52906.015 | 99.05 |
| ^3Au | 3 | 0.7641623 | 20.79391 | 167714.243 | 1.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7314970962
2 ^1Ag -108.5848195171
3 ^1Ag -108.5710976957
1 ^3Ag -108.5296322053
2 ^3Ag -108.4426072292
3 ^3Ag -108.3182099384
1 ^1B3u -108.7423935358
2 ^1B3u -108.5890674336
3 ^1B3u -108.5439669732
1 ^3B3u -108.8054953741
2 ^3B3u -108.6853943801
3 ^3B3u -108.6229358244
1 ^1B2u -108.7423935373
2 ^1B2u -108.5890674424
3 ^1B2u -108.5439669529
1 ^3B2u -108.8054953811
2 ^3B2u -108.6853943351
3 ^3B2u -108.6229358745
1 ^1B1g -108.6640512478
2 ^1B1g -108.5848195562
3 ^1B1g -108.5710954899
1 ^3B1g -108.7323828490
2 ^3B1g -108.6730707819
3 ^3B1g -108.5799758834
1 ^1B1u -108.9186816724
2 ^1B1u -108.7286187279
3 ^1B1u -108.4707819968
1 ^3B1u -109.0468415238
2 ^3B1u -108.9878064745
3 ^3B1u -108.6349252517
1 ^1B2g -108.9333159043
2 ^1B2g -108.5664845573
3 ^1B2g -108.4535999534
1 ^3B2g -108.9807756036
2 ^3B2g -108.6201480517
3 ^3B2g -108.4778405598
1 ^1B3g -108.9333159043
2 ^1B3g -108.5664845573
3 ^1B3g -108.4535999534
1 ^3B3g -108.9807756036
2 ^3B3g -108.6201480517
3 ^3B3g -108.4778405598
1 ^1Au -108.9384479046
2 ^1Au -108.9186815683
3 ^1Au -108.2433379783
1 ^3Au -108.9878062644
2 ^3Au -108.9520156769
3 ^3Au -108.4289108970
Total SCF energy: -108.8266142735
Total RSTAR energy: -109.1930732220
Total CC3 energy: -109.2159260741
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4012036 | 10.91731 | 88054.013 | 0.43 |
| ^1Ag | 2 | 0.4754759 | 12.93836 | 104354.892 | 0.00 |
| ^1Ag | 3 | 0.5330746 | 14.50570 | 116996.347 | 0.14 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4037255 | 10.98593 | 88607.515 | 0.13 |
| ^3Ag | 2 | 0.5837827 | 15.88554 | 128125.493 | 3.06 |
| ^3Ag | 3 | 0.5856628 | 15.93669 | 128538.122 | 3.79 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4144138 | 11.27677 | 90953.307 | 38.63 |
| ^1B3u | 2 | 0.5123848 | 13.94270 | 112455.470 | 0.04 |
| ^1B3u | 3 | 0.5397463 | 14.68724 | 118460.615 | 39.41 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3799803 | 10.33979 | 83396.028 | 92.02 |
| ^3B3u | 2 | 0.4279050 | 11.64389 | 93914.288 | 3.58 |
| ^3B3u | 3 | 0.4821234 | 13.11925 | 105813.858 | 31.81 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4144138 | 11.27677 | 90953.307 | 38.63 |
| ^1B2u | 2 | 0.5123848 | 13.94270 | 112455.473 | 0.04 |
| ^1B2u | 3 | 0.5397459 | 14.68723 | 118460.539 | 39.43 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3799803 | 10.33979 | 83396.028 | 92.02 |
| ^3B2u | 2 | 0.4279050 | 11.64389 | 93914.288 | 3.58 |
| ^3B2u | 3 | 0.4821234 | 13.11925 | 105813.855 | 31.81 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4754759 | 12.93836 | 104354.893 | 0.00 |
| ^1B1g | 2 | 0.5330716 | 14.50561 | 116995.681 | 0.07 |
| ^1B1g | 3 | 0.5499308 | 14.96438 | 120695.868 | 0.26 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4037268 | 10.98597 | 88607.798 | 0.13 |
| ^3B1g | 2 | 0.4554649 | 12.39383 | 99962.992 | 0.36 |
| ^3B1g | 3 | 0.5216273 | 14.19420 | 114483.958 | 0.16 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2624284 | 7.14104 | 57596.374 | 96.32 |
| ^1B1u | 2 | 0.4139275 | 11.26354 | 90846.579 | 96.83 |
| ^1B1u | 3 | 0.6908406 | 18.79873 | 151621.977 | 90.83 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1473413 | 4.00936 | 32337.687 | 99.48 |
| ^3B1u | 2 | 0.2007758 | 5.46339 | 44065.193 | 99.45 |
| ^3B1u | 3 | 0.5515102 | 15.00736 | 121042.504 | 97.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2551182 | 6.94212 | 55991.964 | 93.24 |
| ^1B2g | 2 | 0.6086652 | 16.56262 | 133586.564 | 89.05 |
| ^1B2g | 3 | 0.6763108 | 18.40335 | 148433.068 | 35.14 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2088304 | 5.68256 | 45832.966 | 98.62 |
| ^3B2g | 2 | 0.5606366 | 15.25570 | 123045.499 | 98.35 |
| ^3B2g | 3 | 0.6325169 | 17.21166 | 138821.404 | 14.62 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2551182 | 6.94212 | 55991.964 | 93.24 |
| ^1B3g | 2 | 0.6086652 | 16.56262 | 133586.564 | 89.05 |
| ^1B3g | 3 | 0.6763108 | 18.40335 | 148433.068 | 35.14 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2088304 | 5.68256 | 45832.966 | 98.62 |
| ^3B3g | 2 | 0.5606366 | 15.25570 | 123045.499 | 98.35 |
| ^3B3g | 3 | 0.6325169 | 17.21166 | 138821.404 | 14.62 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2446961 | 6.65852 | 53704.594 | 97.89 |
| ^1Au | 2 | 0.2624284 | 7.14104 | 57596.372 | 96.33 |
| ^1Au | 3 | 0.8342129 | 22.70009 | 183088.558 | 0.07 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2007739 | 5.46334 | 44064.781 | 99.45 |
| ^3Au | 2 | 0.2313184 | 6.29449 | 50768.521 | 98.96 |
| ^3Au | 3 | 0.6769180 | 18.41988 | 148566.326 | 1.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8147224649
2 ^1Ag -108.7404501944
3 ^1Ag -108.6828514878
1 ^3Ag -108.8122005255
2 ^3Ag -108.6321433691
3 ^3Ag -108.6302632918
1 ^1B3u -108.8015123123
2 ^1B3u -108.7035412490
3 ^1B3u -108.6761797945
1 ^3B3u -108.8359458093
2 ^3B3u -108.7880210902
3 ^3B3u -108.7338026569
1 ^1B2u -108.8015123122
2 ^1B2u -108.7035412341
3 ^1B2u -108.6761801393
1 ^3B2u -108.8359458095
2 ^3B2u -108.7880210893
3 ^3B2u -108.7338026729
1 ^1B1g -108.7404501927
2 ^1B1g -108.6828545233
3 ^1B1g -108.6659952328
1 ^3B1g -108.8121992384
2 ^3B1g -108.7604611633
3 ^3B1g -108.6942987774
1 ^1B1u -108.9534976812
2 ^1B1u -108.8019985976
3 ^1B1u -108.5250855069
1 ^3B1u -109.0685847313
2 ^3B1u -109.0151502793
3 ^3B1u -108.6644158388
1 ^1B2g -108.9608079107
2 ^1B2g -108.6072608964
3 ^1B2g -108.5396152464
1 ^3B2g -109.0070957150
2 ^3B2g -108.6552895227
3 ^3B2g -108.5834092133
1 ^1B3g -108.9608079107
2 ^1B3g -108.6072608964
3 ^1B3g -108.5396152464
1 ^3B3g -109.0070957150
2 ^3B3g -108.6552895227
3 ^3B3g -108.5834092133
1 ^1Au -108.9712299347
2 ^1Au -108.9534976896
3 ^1Au -108.3817132172
1 ^3Au -109.0151521556
2 ^3Au -108.9846076700
3 ^3Au -108.5390080813
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1495.105 314.795
Date and time (Linux) : Wed Oct 9 09:16:22 2019
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 24 minutes 55 seconds
Total wall time used in DALTON: 5 minutes 15 seconds
Date and time (Linux) : Wed Oct 9 09:16:22 2019
Host name : nazare089.cluster
Reference in New Issue Copy Permalink