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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 09:53:25 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 3.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 1.55000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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
----------------------------------------------------------------------
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 18.0000 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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 25.563055 0.000000 1.000000 0.000000
IC 25.563055 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 19769.90 MHz ( 0.659453 cm-1)
@ Nuclear repulsion energy : 26.129032258065 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.384300 -1.695799 -0.797753
Huckel EHT eigenvalues for symmetry : 2
-0.776232
Huckel EHT eigenvalues for symmetry : 3
-0.776232
Huckel EHT eigenvalues for symmetry : 5
-26.383158 -1.498502 -0.610888
Huckel EHT eigenvalues for symmetry : 6
-0.683768
Huckel EHT eigenvalues for symmetry : 7
-0.683768
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:53:25 2019
Host name : nazare070.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 18
@ 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 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 -198.597361525 1.16D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.005249
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.640651951 2.21D-01 -4.33D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001993
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.643033135 5.88D-02 -2.38D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.003157
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.643294070 1.78D-02 -2.61D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002668
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.643311063 2.79D-03 -1.70D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002824
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.643311459 2.12D-04 -3.96D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002806
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.643311462 2.78D-05 -3.03D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002807
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.643311462 1.71D-06 -5.60D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002807
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.643311462 3.12D-07 -1.99D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.643311461926 3.12D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.44901519 -1.68391982 -0.66679683 1.49297091 1.60273453
3.70107936 3.90161768 7.61908047
2 B3u -0.77096224 1.28447928 3.83397083
3 B2u -0.77096224 1.28447928 3.83397083
4 B1g 3.90161768
5 B1u -26.44886397 -1.54373226 -0.03784272 1.39367658 2.11506608
3.91114489 4.43825000 7.81657698
6 B2g -0.69367349 1.49291711 3.96986630
7 B3g -0.69367349 1.49291711 3.96986630
8 Au 3.91114489
E(LUMO) : -0.03784272 au (symmetry 5)
- E(HOMO) : -0.66679683 au (symmetry 1)
------------------------------------------
gap : 0.62895412 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.023 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.643311461926
@ Nuclear repulsion: 26.129032258065
@ Electronic energy: -224.772343719991
@ Final gradient norm: 0.000000312229
Date and time (Linux) : Wed Oct 9 09:53:25 2019
Host name : nazare070.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 F :s 0.7073 -0.0002 0.0081 0.3515 0.1123 -0.0187 -0.0000
2 F :s 0.0015 0.6867 0.1413 1.5651 0.5682 -0.0541 -0.0000
3 F :s 0.0001 -0.0110 -0.0002 -2.0035 -0.5451 0.1130 0.0000
4 F :pz -0.0007 -0.0474 0.6222 0.3069 -0.9802 0.0132 0.0000
5 F :pz 0.0004 0.0006 0.0319 -0.4321 1.0301 -0.0545 -0.0000
6 F :dxx -0.0004 -0.0018 0.0038 0.0908 0.0222 0.1898 -0.3535
7 F :dyy -0.0004 -0.0018 0.0038 0.0908 0.0222 0.1898 0.3535
8 F :dzz -0.0006 0.0017 -0.0087 0.0795 0.0220 -0.4177 -0.0000
Orbital 8
1 F :s 0.3942
2 F :s 2.8695
3 F :s -0.8960
4 F :pz 0.0348
5 F :pz -0.0105
6 F :dxx -0.5672
7 F :dyy -0.5672
8 F :dzz -0.5714
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6924 -0.9348 -0.0399
2 F :px -0.0071 1.0981 0.0699
3 F :dxz -0.0054 -0.0167 0.7056
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6924 -0.9348 -0.0399
2 F :py -0.0071 1.0981 0.0699
3 F :dyz -0.0054 -0.0167 0.7056
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7070
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7074 0.0028 -0.0037 -0.1495 0.4383 0.0000 0.1761
2 F :s 0.0018 0.7338 -0.1549 -0.7360 1.7393 0.0000 0.7385
3 F :s -0.0008 -0.0019 -0.0456 0.7459 -2.6288 -0.0000 -0.9789
4 F :pz -0.0006 0.0551 0.7143 -0.8336 -0.4462 0.0000 -0.1926
5 F :pz 0.0009 -0.0098 0.1395 1.2278 1.0789 0.0000 0.5465
6 F :dxx -0.0003 -0.0004 -0.0015 -0.0403 0.0634 0.3536 0.2036
7 F :dyy -0.0003 -0.0004 -0.0015 -0.0403 0.0634 -0.3536 0.2036
8 F :dzz -0.0006 -0.0024 0.0030 -0.0302 0.1652 -0.0000 -0.4222
Orbital 8
1 F :s 0.3156
2 F :s 2.6298
3 F :s -0.3546
4 F :pz 0.0712
5 F :pz -0.3069
6 F :dxx -0.6202
7 F :dyy -0.6202
8 F :dzz -0.5333
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7343 -0.9300 0.0686
2 F :px -0.0062 1.2729 -0.1156
3 F :dxz -0.0005 0.0278 0.7097
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7343 -0.9300 0.0686
2 F :py -0.0062 1.2729 -0.1156
3 F :dyz -0.0005 0.0278 0.7097
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7072
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:53:25 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster MP2 energy : -199.0750327235933241
Iter. 1: Coupled cluster CC2 energy : -199.0750851964433252
Iter. 2: Coupled cluster CC2 energy : -199.0826890963663800
Iter. 3: Coupled cluster CC2 energy : -199.0845462867250433
Iter. 4: Coupled cluster CC2 energy : -199.0845430184029965
Iter. 5: Coupled cluster CC2 energy : -199.0845483069989825
Iter. 6: Coupled cluster CC2 energy : -199.0845490553440413
Iter. 7: Coupled cluster CC2 energy : -199.0845493534311856
Iter. 8: Coupled cluster CC2 energy : -199.0845492726144812
Iter. 9: Coupled cluster CC2 energy : -199.0845492686300702
CC2 energy converged to within 0.10D-07 is -199.084549268630
Final 2-norm of the CC vector function: 4.73955863D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6433114619
Total MP2 energy: -199.0750327236
Total CC2 energy: -199.0845492686
+--------------------------------------------+
! 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: 2617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.818
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9298766672 25.3032312598
2 1.2330951467 33.5542258038
3 1.3108940997 35.6712430045
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.154672601403632
@@ 1 2 -197.851454121949104
@@ 1 3 -197.773655168967480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6187 %
Double Excitation Contribution : 16.3813 %
||T1||/||T2|| : 2.2593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.907152 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | -0.223625 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.294152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.182887
Printed all double excitations greater than 0.080948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.2735 %
Double Excitation Contribution : 64.7265 %
||T1||/||T2|| : 0.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.385491 |
| 5 5 | 1 2 | 26 | | -0.435303 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.776693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.118783
Printed all double excitations greater than 0.160906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4574 %
Double Excitation Contribution : 99.5426 %
||T1||/||T2|| : 0.0678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.047207 |
| 7 7 | 1 1 | 34 | | -0.047207 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.705393 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.705393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.013527
Printed all double excitations greater than 0.199542
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8558268653 23.2882336477
2 1.3398271177 36.4585504754
3 1.4048077800 38.2267642424
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.228722403372643
@@ 1 2 -197.744722150901566
@@ 1 3 -197.679741488641639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6631 %
Double Excitation Contribution (+/-): 0.2318 % / 1.1052 %
||T1||/||T2|| : 8.5906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.986787 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.067495 |
| 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.027521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9374 %
Double Excitation Contribution (+/-): 0.4175 % / 0.6451 %
||T1||/||T2|| : 9.6492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.638615 |
| 3 3 | 1 1 | 18 | | 0.638615 |
| 6 6 | 1 1 | 32 | | 0.269034 |
| 7 7 | 1 1 | 34 | | 0.269034 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.036453 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.036453 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.047127 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.047127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7883 %
Double Excitation Contribution (+/-): 0.9244 % / 1.2872 %
||T1||/||T2|| : 6.6494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.686610 |
| 3 3 | 1 1 | 18 | | 0.686610 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.055766 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.055766 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.029829 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.030881 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | -0.029829 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | 0.030881 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.061743 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.061743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029743
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0990995489 2.6966359012
2 1.3511596059 36.7669231661
3 1.4604727717 39.7414857190
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.985449719691502
@@ 2 2 -197.733389662693412
@@ 2 3 -197.624076496926136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8319 %
Double Excitation Contribution : 6.1681 %
||T1||/||T2|| : 3.9003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.965978 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.204803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.193734
Printed all double excitations greater than 0.049671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9371 %
Double Excitation Contribution : 80.0629 %
||T1||/||T2|| : 0.4990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.361191 |
| 5 6 | 1 1 | 17 | | -0.171244 |
| 5 6 | 2 1 | 18 | | 0.194967 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.892629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.089302
Printed all double excitations greater than 0.178956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7409 %
Double Excitation Contribution : 11.2591 %
||T1||/||T2|| : 2.8074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.934801 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.185289 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.140653 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.129734 |
| 2 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.099890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.188405
Printed all double excitations greater than 0.067109
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0589093123 1.6030039309
2 1.3288321792 36.1593629799
3 1.4311420964 38.9433574436
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.025639956317349
@@ 2 2 -197.755717089388213
@@ 2 3 -197.653407172251946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5052 %
Double Excitation Contribution (+/-): 0.2628 % / 1.2319 %
||T1||/||T2|| : 8.1179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.988617 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.085472 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027648 |
| 2 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.026577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.7677 %
Double Excitation Contribution (+/-): 0.1506 % / 49.0817 %
||T1||/||T2|| : 1.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.605146 |
| 5 6 | 1 1 | 17 | | 0.203353 |
| 5 6 | 2 1 | 18 | | -0.309022 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.698420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.142503
Printed all double excitations greater than 0.140332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5088 %
Double Excitation Contribution (+/-): 1.0304 % / 2.4608 %
||T1||/||T2|| : 5.2577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.947989 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.075268 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.079578 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.083153 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.048626 |
| 2 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.045994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196478
Printed all double excitations greater than 0.037369
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0990995489 2.6966359012
2 1.3511596059 36.7669231661
3 1.4604727717 39.7414857190
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.985449719691502
@@ 3 2 -197.733389662693412
@@ 3 3 -197.624076496926136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8319 %
Double Excitation Contribution : 6.1681 %
||T1||/||T2|| : 3.9003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.965978 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.204803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.193734
Printed all double excitations greater than 0.049671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9371 %
Double Excitation Contribution : 80.0629 %
||T1||/||T2|| : 0.4990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.361191 |
| 5 7 | 1 1 | 18 | | -0.171244 |
| 5 7 | 2 1 | 19 | | 0.194967 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.892629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.089302
Printed all double excitations greater than 0.178956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7409 %
Double Excitation Contribution : 11.2591 %
||T1||/||T2|| : 2.8074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.934801 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.185289 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.140653 |
| 8 1 2 5 | 1 4 1 2 | 7 31 | 1801 | -0.099890 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.129734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.188405
Printed all double excitations greater than 0.067109
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0589093123 1.6030039309
2 1.3288321792 36.1593629799
3 1.4311420964 38.9433574436
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.025639956317349
@@ 3 2 -197.755717089388241
@@ 3 3 -197.653407172251946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5052 %
Double Excitation Contribution (+/-): 0.2628 % / 1.2319 %
||T1||/||T2|| : 8.1179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.988617 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.085472 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027648 |
| 8 1 2 5 | 1 4 1 2 | 7 31 | (-) 1801 | -0.026577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.7677 %
Double Excitation Contribution (+/-): 0.1506 % / 49.0817 %
||T1||/||T2|| : 1.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.605146 |
| 5 7 | 1 1 | 18 | | 0.203353 |
| 5 7 | 2 1 | 19 | | -0.309022 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.698420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.142503
Printed all double excitations greater than 0.140332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5088 %
Double Excitation Contribution (+/-): 1.0304 % / 2.4608 %
||T1||/||T2|| : 5.2577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.947989 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.075268 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.079578 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.083153 |
| 8 1 2 5 | 1 4 1 2 | 7 31 | (-) 1801 | 0.045994 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.048626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196478
Printed all double excitations greater than 0.037369
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.421
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3108940944 35.6712428607
2 1.4385033782 39.1436681109
3 1.4391667747 39.1617200493
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.773655174252042
@@ 4 2 -197.646045890454928
@@ 4 3 -197.645382493904776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2293 %
Double Excitation Contribution : 99.7707 %
||T1||/||T2|| : 0.0479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.033421 |
| 7 6 | 1 1 | 10 | | 0.033421 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.998783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.009576
Printed all double excitations greater than 0.199771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.1437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1868 %
Double Excitation Contribution : 7.8132 %
||T1||/||T2|| : 3.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.677965 |
| 3 2 | 1 1 | 4 | | -0.679442 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.087914 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.087707 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.148467 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.148802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.192028
Printed all double excitations greater than 0.055904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.3613 %
Double Excitation Contribution : 24.6387 %
||T1||/||T2|| : 1.7489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.611278 |
| 3 2 | 1 1 | 4 | | 0.611960 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.419404 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.139717 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.139864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.173622
Printed all double excitations greater than 0.099275
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3108793762 35.6708423581
2 1.4048081705 38.2267748687
3 1.4340097970 39.0213915460
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.773669892452943
@@ 4 2 -197.679741098131672
@@ 4 3 -197.650539471668139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9557 %
Double Excitation Contribution (+/-): 0.0095 % / 99.0348 %
||T1||/||T2|| : 0.0982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.068151 |
| 7 6 | 1 1 | 10 | | 0.068151 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.995098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.019552
Printed all double excitations greater than 0.199042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7884 %
Double Excitation Contribution (+/-): 0.9244 % / 1.2872 %
||T1||/||T2|| : 6.6495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.686620 |
| 3 2 | 1 1 | 4 | | 0.686600 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.055764 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.055766 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | -0.029828 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.030880 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | -0.029829 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.030882 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.061745 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.061740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7772 %
Double Excitation Contribution (+/-): 1.4397 % / 5.7831 %
||T1||/||T2|| : 3.5840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.680863 |
| 3 2 | 1 1 | 4 | | -0.681024 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.067495 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.067493 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.195935 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.074029 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.074029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.192642
Printed all double excitations greater than 0.053751
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5087722551 13.8443973093
2 1.0538185755 28.6758621444
3 1.3732483517 37.3679885150
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.575777013514141
@@ 5 2 -198.030730693170199
@@ 5 3 -197.711300916886813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0691 %
Double Excitation Contribution : 2.9309 %
||T1||/||T2|| : 5.7549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.959652 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.077260 |
| 6 1 2 1 | 2 2 1 2 | 20 7 | 236 | 0.057772 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.064795 |
| 3 1 7 1 | 1 3 1 3 | 35 13 | 467 | -0.036579 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.044968 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.044968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.197047
Printed all double excitations greater than 0.034240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2856 %
Double Excitation Contribution : 13.7144 %
||T1||/||T2|| : 2.5083
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 | | 0.917692 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.306419 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.091619 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.091619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.185780
Printed all double excitations greater than 0.074066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1209 %
Double Excitation Contribution : 29.8791 %
||T1||/||T2|| : 1.5319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.592088 |
| 3 7 | 1 1 | 35 | | 0.592088 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.112191 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.112191 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.353132 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.353132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.167476
Printed all double excitations greater than 0.109324
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1166496506 3.1741984613
2 0.9811069897 26.6972792467
3 1.2841817780 34.9443637571
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.967899617997290
@@ 5 2 -198.103442278970988
@@ 5 3 -197.800367490612729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6245 %
Double Excitation Contribution (+/-): 0.0936 % / 0.2818 %
||T1||/||T2|| : 16.2890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.993811 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.012477 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.013512 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.023539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199624
Printed all double excitations greater than 0.012255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5901 %
Double Excitation Contribution (+/-): 0.2267 % / 1.1832 %
||T1||/||T2|| : 8.3622
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 | | -0.984668 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.072003 |
| 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | -0.026763 |
| 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | 0.024814 |
| 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | 0.024814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198585
Printed all double excitations greater than 0.023748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4096 %
Double Excitation Contribution (+/-): 0.6340 % / 0.9564 %
||T1||/||T2|| : 7.8663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.671000 |
| 3 7 | 1 1 | 35 | | 0.671000 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.050702 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.050702 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.027052 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.027052 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.042778 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.042778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025222
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.316
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1671097304 4.5472870785
2 1.2841359445 34.9431165627
3 1.5237320249 41.4628575628
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.917439538252751
@@ 6 2 -197.800413324163998
@@ 6 3 -197.560817243721999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4110 %
Double Excitation Contribution : 7.5890 %
||T1||/||T2|| : 3.4896
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 | | 0.958856 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.233844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.055096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8422 %
Double Excitation Contribution : 81.1578 %
||T1||/||T2|| : 0.4818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.367948 |
| 5 2 | 1 1 | 7 | | -0.205485 |
| 5 2 | 2 1 | 8 | | 0.098431 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.898914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.086815
Printed all double excitations greater than 0.180175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6529 %
Double Excitation Contribution : 12.3471 %
||T1||/||T2|| : 2.6644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.196841 |
| 5 2 | 2 1 | 8 | | 0.909772 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.231567 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.156314 |
| 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | -0.101768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.187246
Printed all double excitations greater than 0.070277
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1372290027 3.7341911181
2 1.2586832849 34.2505144647
3 1.4952337250 40.6873793743
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.947320265897474
@@ 6 2 -197.825865983708297
@@ 6 3 -197.589315543642243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2997 %
Double Excitation Contribution (+/-): 0.2514 % / 1.4490 %
||T1||/||T2|| : 7.6034
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 | | 0.987803 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.096341 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.027581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.6941 %
Double Excitation Contribution (+/-): 0.1452 % / 53.1607 %
||T1||/||T2|| : 0.9359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.614200 |
| 5 2 | 1 1 | 7 | | -0.249659 |
| 5 2 | 2 1 | 8 | | 0.148072 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.727120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.136666
Printed all double excitations greater than 0.146022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3055 %
Double Excitation Contribution (+/-): 0.5527 % / 1.1418 %
||T1||/||T2|| : 7.6167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.446793 |
| 5 2 | 2 1 | 8 | | 0.873638 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.028444 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.055620 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.056268 |
| 1 1 5 2 | 5 2 2 1 | 32 8 | (-) 284 | -0.038903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198298
Printed all double excitations greater than 0.026035
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.317
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1671097304 4.5472870785
2 1.2841359445 34.9431165627
3 1.5237320249 41.4628575628
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.917439538252751
@@ 7 2 -197.800413324163998
@@ 7 3 -197.560817243721999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4110 %
Double Excitation Contribution : 7.5890 %
||T1||/||T2|| : 3.4896
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 | | 0.958856 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.233844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.055096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8422 %
Double Excitation Contribution : 81.1578 %
||T1||/||T2|| : 0.4818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.367948 |
| 5 3 | 1 1 | 8 | | -0.205485 |
| 5 3 | 2 1 | 9 | | 0.098431 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.898914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.086815
Printed all double excitations greater than 0.180175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6529 %
Double Excitation Contribution : 12.3471 %
||T1||/||T2|| : 2.6644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.196841 |
| 5 3 | 2 1 | 9 | | 0.909772 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.231567 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.156314 |
| 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | -0.101768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.187246
Printed all double excitations greater than 0.070277
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1372290027 3.7341911181
2 1.2586832849 34.2505144647
3 1.4952337250 40.6873793743
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.947320265897503
@@ 7 2 -197.825865983708297
@@ 7 3 -197.589315543642243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2997 %
Double Excitation Contribution (+/-): 0.2514 % / 1.4490 %
||T1||/||T2|| : 7.6034
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 | | 0.987803 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.096341 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.027581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.6941 %
Double Excitation Contribution (+/-): 0.1452 % / 53.1607 %
||T1||/||T2|| : 0.9359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.614200 |
| 5 3 | 1 1 | 8 | | -0.249659 |
| 5 3 | 2 1 | 9 | | 0.148072 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.727120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.136666
Printed all double excitations greater than 0.146022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3055 %
Double Excitation Contribution (+/-): 0.5527 % / 1.1418 %
||T1||/||T2|| : 7.6167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.446793 |
| 5 3 | 2 1 | 9 | | 0.873638 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.028444 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.055620 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.056268 |
| 2 1 6 3 | 1 1 1 1 | 33 8 | (-) 285 | -0.038903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198298
Printed all double excitations greater than 0.026035
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.637
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3682512788 37.2320112421
2 1.3732493909 37.3680167929
3 1.3924754002 37.8911831190
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.716297989870071
@@ 8 2 -197.711299877693023
@@ 8 3 -197.692073868384739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.2320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6097 %
Double Excitation Contribution : 21.3903 %
||T1||/||T2|| : 1.9170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.626913 |
| 3 6 | 1 1 | 10 | | 0.626932 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.118855 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.118852 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.281775 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.281783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.177324
Printed all double excitations greater than 0.092499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1185 %
Double Excitation Contribution : 29.8815 %
||T1||/||T2|| : 1.5318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.592013 |
| 3 6 | 1 1 | 10 | | 0.592143 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.112197 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.112174 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.353113 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.353189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.167474
Printed all double excitations greater than 0.109328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7892 %
Double Excitation Contribution : 84.2108 %
||T1||/||T2|| : 0.4330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.279742 |
| 3 6 | 1 1 | 10 | | -0.279754 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.645137 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.645162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.079471
Printed all double excitations greater than 0.183533
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3378733824 36.4053866340
2 1.3683767475 37.2354254201
3 1.3897030982 37.8157449428
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.746675886183397
@@ 8 2 -197.716172521134325
@@ 8 3 -197.694846170432328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.4054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1203 %
Double Excitation Contribution (+/-): 0.9610 % / 1.9187 %
||T1||/||T2|| : 5.8073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.691943 |
| 3 6 | 1 1 | 10 | | 0.691931 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.058694 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.058695 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.034280 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.035622 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.034282 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.035623 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.053822 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.055547 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.053825 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.055546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3254 %
Double Excitation Contribution (+/-): 1.1489 % / 6.5258 %
||T1||/||T2|| : 3.4684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.679080 |
| 3 6 | 1 1 | 10 | | 0.679101 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.063065 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.063064 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.057998 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.157743 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.057997 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.157747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.192172
Printed all double excitations greater than 0.055406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8757 %
Double Excitation Contribution (+/-): 0.0500 % / 90.0743 %
||T1||/||T2|| : 0.3310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.207035 |
| 3 6 | 1 1 | 10 | | -0.207029 |
| 6 3 | 1 1 | 6 | | -0.080173 |
| 7 2 | 1 1 | 4 | | -0.080176 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.670834 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.670814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.062851
Printed all double excitations greater than 0.189868
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -199.0845492686300702
Iter. 1: Coupled cluster CCSD energy : -199.0686991258635885
Iter. 2: Coupled cluster CCSD energy : -199.0786297871530053
Iter. 3: Coupled cluster CCSD energy : -199.0847924022431812
Iter. 4: Coupled cluster CCSD energy : -199.0854826274134837
Iter. 5: Coupled cluster CCSD energy : -199.0856384016946947
Iter. 6: Coupled cluster CCSD energy : -199.0855880187386617
Iter. 7: Coupled cluster CCSD energy : -199.0856060623102906
Iter. 8: Coupled cluster CCSD energy : -199.0855940079697746
Iter. 9: Coupled cluster CCSD energy : -199.0855914281254684
Iter. 10: Coupled cluster CCSD energy : -199.0855917642924169
Iter. 11: Coupled cluster CCSD energy : -199.0855910052713682
Iter. 12: Coupled cluster CCSD energy : -199.0855911110200225
Iter. 13: Coupled cluster CCSD energy : -199.0855910006820864
Iter. 14: Coupled cluster CCSD energy : -199.0855910343220216
Iter. 15: Coupled cluster CCSD energy : -199.0855910613995263
Iter. 16: Coupled cluster CCSD energy : -199.0855910869457830
Iter. 17: Coupled cluster CCSD energy : -199.0855910885100286
CCSD energy converged to within 0.10D-07 is -199.085591088510
Final 2-norm of the CC vector function: 1.75764655D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6433114619
Total RSTAR energy: -199.0845492686
Total CCSD energy: -199.0855910885
+--------------------------------------------+
! 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: 2617
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 0.2707074123 7.3663234034
2 0.2739972796 7.4558452467
3 0.6826550095 18.5759877468
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.814883676254908
@@ 1 2 -198.811593808947379
@@ 1 3 -198.402936078995481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0391 %
Double Excitation Contribution : 99.9609 %
||T1||/||T2|| : 0.0198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.007921 |
| 3 3 | 1 1 | 18 | | 0.007921 |
| 6 6 | 1 1 | 32 | | 0.010439 |
| 6 6 | 2 1 | 33 | | 0.004168 |
| 7 7 | 1 1 | 34 | | -0.010439 |
| 7 7 | 2 1 | 35 | | -0.004168 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.568315 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.568315 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.409328 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.409328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.003953
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0852 %
Double Excitation Contribution : 99.9148 %
||T1||/||T2|| : 0.0292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.008199 |
| 3 3 | 1 1 | 18 | | 0.008199 |
| 5 5 | 1 2 | 26 | | 0.021003 |
| 6 6 | 1 1 | 32 | | -0.010501 |
| 7 7 | 1 1 | 34 | | -0.010501 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.561490 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.561490 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.418043 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.418043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.005838
Printed all double excitations greater than 0.199915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4823 %
Double Excitation Contribution : 82.5177 %
||T1||/||T2|| : 0.4603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.154558 |
| 5 5 | 1 2 | 26 | | -0.384766 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.837580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.083624
Printed all double excitations greater than 0.181679
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
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 0.8474746221 23.0609575513
2 1.3350338732 36.3281196564
3 1.4130731051 38.4516751801
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.238116466368467
@@ 1 2 -197.750557215330872
@@ 1 3 -197.672517983394556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7258 %
Double Excitation Contribution (+/-): 0.1188 % / 2.1553 %
||T1||/||T2|| : 6.5553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.981913 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.114981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197713
Printed all double excitations greater than 0.030161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2827 %
Double Excitation Contribution (+/-): 0.1249 % / 1.5924 %
||T1||/||T2|| : 7.5651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.597939 |
| 3 3 | 1 1 | 18 | | 0.597939 |
| 6 6 | 1 1 | 32 | | 0.345584 |
| 7 7 | 1 1 | 34 | | 0.345584 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.050814 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.050814 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.062426 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.039360 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.039360 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.031513 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.031513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198275
Printed all double excitations greater than 0.026209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4375 %
Double Excitation Contribution (+/-): 0.1549 % / 1.4076 %
||T1||/||T2|| : 7.9372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.638558 |
| 3 3 | 1 1 | 18 | | 0.638558 |
| 6 6 | 1 1 | 32 | | -0.290337 |
| 7 7 | 1 1 | 34 | | 0.290337 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.051576 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.051576 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.046950 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.046950 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | -0.028435 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.028435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025000
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.0879072208 2.3920771596
2 0.6858685442 18.6634324733
3 1.1456698902 31.1752635592
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.997683867725300
@@ 2 2 -198.399722544325527
@@ 2 3 -197.939921198338226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2294 %
Double Excitation Contribution : 12.7706 %
||T1||/||T2|| : 2.6135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.931431 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.332899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.186793
Printed all double excitations greater than 0.071472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2188 %
Double Excitation Contribution : 87.7812 %
||T1||/||T2|| : 0.3731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.101372 |
| 5 6 | 1 1 | 17 | | -0.330024 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.905345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.069911
Printed all double excitations greater than 0.187383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7346 %
Double Excitation Contribution : 99.2654 %
||T1||/||T2|| : 0.0860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.024185 |
| 1 2 | 2 1 | 8 | | 0.056323 |
| 5 6 | 1 1 | 17 | | -0.038825 |
| 5 6 | 3 1 | 19 | | -0.036203 |
| 5 6 | 5 1 | 21 | | 0.019505 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.777202 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.601673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.017142
Printed all double excitations greater than 0.199264
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.0551196208 1.4998811781
2 0.6136616268 16.6985823020
3 1.1069896151 30.1227197340
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.030471467745258
@@ 2 2 -198.471929461699943
@@ 2 3 -197.978601473371214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4595 %
Double Excitation Contribution (+/-): 0.1195 % / 2.4210 %
||T1||/||T2|| : 6.1937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.983256 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.138450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197443
Printed all double excitations greater than 0.031878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7557 %
Double Excitation Contribution (+/-): 1.3800 % / 72.8643 %
||T1||/||T2|| : 0.5890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.189234 |
| 5 6 | 1 1 | 17 | | 0.462003 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.828758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.101500
Printed all double excitations greater than 0.172330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1161 %
Double Excitation Contribution (+/-): 0.4188 % / 97.4651 %
||T1||/||T2|| : 0.1470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.035724 |
| 1 2 | 2 1 | 8 | | -0.087316 |
| 5 6 | 1 1 | 17 | | 0.062555 |
| 5 6 | 3 1 | 19 | | 0.074871 |
| 5 6 | 5 1 | 21 | | -0.042068 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.845053 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.488059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.029093
Printed all double excitations greater than 0.197873
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.0879072208 2.3920771596
2 0.6858685442 18.6634324733
3 1.1456698902 31.1752635592
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.997683867725300
@@ 3 2 -198.399722544325499
@@ 3 3 -197.939921198338226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2294 %
Double Excitation Contribution : 12.7706 %
||T1||/||T2|| : 2.6135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.931431 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.332899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.186793
Printed all double excitations greater than 0.071472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2188 %
Double Excitation Contribution : 87.7812 %
||T1||/||T2|| : 0.3731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.101372 |
| 5 7 | 1 1 | 18 | | -0.330024 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.905345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.069911
Printed all double excitations greater than 0.187383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7346 %
Double Excitation Contribution : 99.2654 %
||T1||/||T2|| : 0.0860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.024185 |
| 1 3 | 2 1 | 9 | | 0.056323 |
| 5 7 | 1 1 | 18 | | -0.038825 |
| 5 7 | 3 1 | 20 | | -0.036203 |
| 5 7 | 5 1 | 22 | | 0.019505 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.777202 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.601673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.017142
Printed all double excitations greater than 0.199264
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.0551196208 1.4998811781
2 0.6136616268 16.6985823020
3 1.1069896151 30.1227197340
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.030471467745258
@@ 3 2 -198.471929461699943
@@ 3 3 -197.978601473371214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4595 %
Double Excitation Contribution (+/-): 0.1195 % / 2.4210 %
||T1||/||T2|| : 6.1937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.983256 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.138450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197443
Printed all double excitations greater than 0.031878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7557 %
Double Excitation Contribution (+/-): 1.3800 % / 72.8643 %
||T1||/||T2|| : 0.5890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.189234 |
| 5 7 | 1 1 | 18 | | 0.462003 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.828758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.101500
Printed all double excitations greater than 0.172330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1161 %
Double Excitation Contribution (+/-): 0.4188 % / 97.4651 %
||T1||/||T2|| : 0.1470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.035724 |
| 1 3 | 2 1 | 9 | | -0.087316 |
| 5 7 | 1 1 | 18 | | 0.062555 |
| 5 7 | 3 1 | 20 | | 0.074871 |
| 5 7 | 5 1 | 22 | | -0.042068 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.845053 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.488059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.029093
Printed all double excitations greater than 0.197873
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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 0.2707067851 7.3663063367
2 0.7742055362 21.0672043038
3 1.4658488471 39.8877761732
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.814884303443876
@@ 4 2 -198.311385552280427
@@ 4 3 -197.619742241373473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0197 %
Double Excitation Contribution : 99.9803 %
||T1||/||T2|| : 0.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.005621 |
| 3 2 | 1 1 | 4 | | -0.005621 |
| 6 7 | 1 1 | 12 | | 0.007409 |
| 6 7 | 2 1 | 13 | | 0.002961 |
| 7 6 | 1 1 | 10 | | 0.007409 |
| 7 6 | 2 1 | 11 | | 0.002961 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.807129 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.581337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.002806
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0892 %
Double Excitation Contribution : 99.9108 %
||T1||/||T2|| : 0.0299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.016694 |
| 3 2 | 1 1 | 4 | | 0.016694 |
| 6 7 | 1 1 | 12 | | 0.011989 |
| 7 6 | 1 1 | 10 | | 0.011989 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.563279 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.790106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.005972
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0265 %
Double Excitation Contribution : 4.9735 %
||T1||/||T2|| : 4.3711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.659095 |
| 3 2 | 1 1 | 4 | | -0.659095 |
| 6 7 | 1 1 | 12 | | 0.201792 |
| 7 6 | 1 1 | 10 | | -0.201792 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.065457 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.065457 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.114962 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.114962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.194963
Printed all double excitations greater than 0.044603
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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 0.2657231936 7.2306959151
2 0.6888408255 18.7443123635
3 1.4130731054 38.4516751889
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.819867894891360
@@ 4 2 -198.396750262960182
@@ 4 3 -197.672517983070861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0769 %
Double Excitation Contribution (+/-): 0.0329 % / 99.8902 %
||T1||/||T2|| : 0.0277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.010073 |
| 3 2 | 1 1 | 4 | | -0.010073 |
| 6 7 | 1 1 | 12 | | -0.015296 |
| 6 7 | 2 1 | 13 | | -0.006138 |
| 7 6 | 1 1 | 10 | | 0.015296 |
| 7 6 | 2 1 | 11 | | 0.006138 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.827224 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.551047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.005545
Printed all double excitations greater than 0.199923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3143 %
Double Excitation Contribution (+/-): 0.0648 % / 99.6209 %
||T1||/||T2|| : 0.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.031764 |
| 3 2 | 1 1 | 4 | | 0.031764 |
| 6 7 | 1 1 | 12 | | -0.021723 |
| 7 6 | 1 1 | 10 | | 0.021723 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.531864 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.810225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.011213
Printed all double excitations greater than 0.199685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4375 %
Double Excitation Contribution (+/-): 0.1549 % / 1.4076 %
||T1||/||T2|| : 7.9372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.638558 |
| 3 2 | 1 1 | 4 | | 0.638558 |
| 6 7 | 1 1 | 12 | | 0.290337 |
| 7 6 | 1 1 | 10 | | 0.290337 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.051576 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.051576 |
| 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.028435 |
| 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.028435 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.046950 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.046950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
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 0.5116942639 13.9239092118
2 0.7602628191 20.6878036702
3 0.8004831345 21.7822541264
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.573896824655236
@@ 5 2 -198.325328269443133
@@ 5 3 -198.285107954012886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1479 %
Double Excitation Contribution : 6.8521 %
||T1||/||T2|| : 3.6870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.936979 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.125333 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.103683 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.112045 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.112045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.193026
Printed all double excitations greater than 0.052353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0913 %
Double Excitation Contribution : 99.9087 %
||T1||/||T2|| : 0.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.016894 |
| 3 7 | 1 1 | 35 | | -0.016894 |
| 6 2 | 1 1 | 19 | | 0.012156 |
| 7 3 | 1 1 | 21 | | -0.012156 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.685740 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.685740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.006044
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1583 %
Double Excitation Contribution : 93.8417 %
||T1||/||T2|| : 0.2562
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 | | -0.222983 |
| 5 1 | 1 3 | 13 | | -0.105573 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.651472 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.651472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.049632
Printed all double excitations greater than 0.193744
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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 0.1073965397 2.9224085047
2 0.2845667760 7.7434558753
3 0.9650200402 26.2595310843
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.978194548808062
@@ 5 2 -198.801024312503756
@@ 5 3 -198.120571048306260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6058 %
Double Excitation Contribution (+/-): 0.0867 % / 0.3075 %
||T1||/||T2|| : 15.8967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.993604 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014173 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.013435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199605
Printed all double excitations greater than 0.012556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2416 %
Double Excitation Contribution (+/-): 0.0322 % / 99.7262 %
||T1||/||T2|| : 0.0492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.015187 |
| 3 7 | 1 1 | 35 | | -0.015187 |
| 5 1 | 1 2 | 7 | | -0.014447 |
| 5 1 | 1 3 | 13 | | -0.037057 |
| 6 2 | 1 1 | 19 | | 0.011515 |
| 7 3 | 1 1 | 21 | | 0.011515 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.702827 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.702827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.009831
Printed all double excitations greater than 0.199758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4698 %
Double Excitation Contribution (+/-): 0.1030 % / 3.4272 %
||T1||/||T2|| : 5.2275
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 | | -0.974149 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.161010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196438
Printed all double excitations greater than 0.037578
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.1380163846 3.7556168688
2 0.6337049492 17.2439888492
3 1.1305507943 30.7638520330
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.947574703905047
@@ 6 2 -198.451886139280163
@@ 6 3 -197.955040294194220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1557 %
Double Excitation Contribution : 19.8443 %
||T1||/||T2|| : 2.0098
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 | | 0.893070 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.425549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.179059
Printed all double excitations greater than 0.089094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9977 %
Double Excitation Contribution : 80.0023 %
||T1||/||T2|| : 0.5000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.104630 |
| 5 2 | 1 1 | 7 | | -0.431262 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.864777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.089438
Printed all double excitations greater than 0.178888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7825 %
Double Excitation Contribution : 99.2175 %
||T1||/||T2|| : 0.0888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.030988 |
| 1 6 | 2 1 | 19 | | 0.063385 |
| 1 6 | 3 1 | 20 | | -0.019091 |
| 5 2 | 1 1 | 7 | | -0.035099 |
| 5 2 | 3 1 | 9 | | -0.029249 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.690266 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.706233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.017692
Printed all double excitations greater than 0.199216
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.1237627369 3.3677553859
2 0.5495730749 14.9546440925
3 1.1497730275 31.2869156045
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.961828351564492
@@ 6 2 -198.536018013611368
@@ 6 3 -197.935818061050327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9459 %
Double Excitation Contribution (+/-): 0.0986 % / 3.9555 %
||T1||/||T2|| : 4.8648
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 | | 0.976020 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.186902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.195904
Printed all double excitations greater than 0.040270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.3732 %
Double Excitation Contribution (+/-): 1.0311 % / 59.5957 %
||T1||/||T2|| : 0.8059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.189759 |
| 5 2 | 1 1 | 7 | | -0.591885 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.747744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.125496
Printed all double excitations greater than 0.155726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9581 %
Double Excitation Contribution (+/-): 0.4599 % / 96.5820 %
||T1||/||T2|| : 0.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.068080 |
| 1 6 | 2 1 | 19 | | 0.130429 |
| 1 6 | 3 1 | 20 | | -0.036210 |
| 5 2 | 1 1 | 7 | | -0.035083 |
| 5 2 | 3 1 | 9 | | -0.058724 |
| 5 2 | 5 1 | 11 | | 0.035759 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.665403 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.711072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.034398
Printed all double excitations greater than 0.197020
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.1380163846 3.7556168688
2 0.6337049492 17.2439888492
3 1.1305507943 30.7638520330
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.947574703905047
@@ 7 2 -198.451886139280163
@@ 7 3 -197.955040294194220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1557 %
Double Excitation Contribution : 19.8443 %
||T1||/||T2|| : 2.0098
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 | | 0.893070 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.425549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.179059
Printed all double excitations greater than 0.089094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9977 %
Double Excitation Contribution : 80.0023 %
||T1||/||T2|| : 0.5000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.104630 |
| 5 3 | 1 1 | 8 | | -0.431262 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.864777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.089438
Printed all double excitations greater than 0.178888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7825 %
Double Excitation Contribution : 99.2175 %
||T1||/||T2|| : 0.0888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.030988 |
| 1 7 | 2 1 | 20 | | 0.063385 |
| 1 7 | 3 1 | 21 | | -0.019091 |
| 5 3 | 1 1 | 8 | | -0.035099 |
| 5 3 | 3 1 | 10 | | -0.029249 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.690266 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.706233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.017692
Printed all double excitations greater than 0.199216
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.1237627369 3.3677553859
2 0.5495730749 14.9546440925
3 1.1497730275 31.2869156045
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.961828351564492
@@ 7 2 -198.536018013611368
@@ 7 3 -197.935818061050327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9459 %
Double Excitation Contribution (+/-): 0.0986 % / 3.9555 %
||T1||/||T2|| : 4.8648
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 | | 0.976020 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.186902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.195904
Printed all double excitations greater than 0.040270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.3732 %
Double Excitation Contribution (+/-): 1.0311 % / 59.5957 %
||T1||/||T2|| : 0.8059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.189759 |
| 5 3 | 1 1 | 8 | | -0.591885 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.747744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.125496
Printed all double excitations greater than 0.155726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9581 %
Double Excitation Contribution (+/-): 0.4599 % / 96.5820 %
||T1||/||T2|| : 0.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.068080 |
| 1 7 | 2 1 | 20 | | 0.130429 |
| 1 7 | 3 1 | 21 | | -0.036210 |
| 5 3 | 1 1 | 8 | | -0.035083 |
| 5 3 | 3 1 | 10 | | -0.058724 |
| 5 3 | 5 1 | 12 | | 0.035759 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.665403 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.711072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.034398
Printed all double excitations greater than 0.197020
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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 0.2814325215 7.6581684705
2 0.7602628191 20.6878036705
3 1.4022324550 38.1566860853
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.804158567053548
@@ 8 2 -198.325328269429463
@@ 8 3 -197.683358633488979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0210 %
Double Excitation Contribution : 99.9790 %
||T1||/||T2|| : 0.0145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.007742 |
| 3 6 | 1 1 | 10 | | 0.007742 |
| 6 3 | 1 1 | 6 | | 0.005769 |
| 7 2 | 1 1 | 4 | | -0.005769 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703760 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.002899
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0913 %
Double Excitation Contribution : 99.9087 %
||T1||/||T2|| : 0.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.016894 |
| 3 6 | 1 1 | 10 | | -0.016894 |
| 6 3 | 1 1 | 6 | | -0.012156 |
| 7 2 | 1 1 | 4 | | -0.012156 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.685740 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.685740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.006044
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7663 %
Double Excitation Contribution : 4.2337 %
||T1||/||T2|| : 4.7561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.680715 |
| 3 6 | 1 1 | 10 | | 0.680716 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.101335 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.101335 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | 611 | 0.042836 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | 1163 | -0.042836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195721
Printed all double excitations greater than 0.041152
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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 0.2832623040 7.7079593870
2 0.6715377232 18.2734709979
3 1.3580291369 36.9538526117
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.802328784486321
@@ 8 2 -198.414053365293967
@@ 8 3 -197.727561951638393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0830 %
Double Excitation Contribution (+/-): 0.0321 % / 99.8849 %
||T1||/||T2|| : 0.0288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.015324 |
| 3 6 | 1 1 | 10 | | 0.015324 |
| 6 3 | 1 1 | 6 | | -0.011460 |
| 7 2 | 1 1 | 4 | | -0.011460 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703434 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.005761
Printed all double excitations greater than 0.199917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3160 %
Double Excitation Contribution (+/-): 0.0658 % / 99.6182 %
||T1||/||T2|| : 0.0563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.031122 |
| 3 6 | 1 1 | 10 | | -0.031122 |
| 6 3 | 1 1 | 6 | | 0.022805 |
| 7 2 | 1 1 | 4 | | -0.022805 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.684725 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.684725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.011244
Printed all double excitations greater than 0.199684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6795 %
Double Excitation Contribution (+/-): 0.2506 % / 1.0698 %
||T1||/||T2|| : 8.6447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.676870 |
| 3 6 | 1 1 | 10 | | 0.676870 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.046174 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.046174 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.026827 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.031719 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.026827 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.031719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.198675
Printed all double excitations greater than 0.022982
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -199.0855910885100286
Iter. 1: Coupled cluster CC3 energy : -199.0994768373650174
Iter. 2: Coupled cluster CC3 energy : -199.0983944869294362
Iter. 3: Coupled cluster CC3 energy : -199.1006764939695586
Iter. 4: Coupled cluster CC3 energy : -199.1008524781116762
Iter. 5: Coupled cluster CC3 energy : -199.1007996217599043
Iter. 6: Coupled cluster CC3 energy : -199.1008437935040547
Iter. 7: Coupled cluster CC3 energy : -199.1008270820913140
Iter. 8: Coupled cluster CC3 energy : -199.1008344564654067
Iter. 9: Coupled cluster CC3 energy : -199.1008327590512295
Iter. 10: Coupled cluster CC3 energy : -199.1008326537629500
Iter. 11: Coupled cluster CC3 energy : -199.1008323109561218
Iter. 12: Coupled cluster CC3 energy : -199.1008324686413005
Iter. 13: Coupled cluster CC3 energy : -199.1008324271924721
Iter. 14: Coupled cluster CC3 energy : -199.1008324162562815
Iter. 15: Coupled cluster CC3 energy : -199.1008324274379220
Iter. 16: Coupled cluster CC3 energy : -199.1008324486232368
Iter. 17: Coupled cluster CC3 energy : -199.1008324507735381
CC3 energy converged to within 0.10D-07 is -199.100832450774
Final 2-norm of the CC vector function: 1.76241890D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6433114619
Total RSTAR energy: -199.0855910885
Total CC3 energy: -199.1008324508
+--------------------------------------------+
! 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: 2617
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= 0.682655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1654775845 4.5028741295
2 0.1708110724 4.6480057172
3 0.5800845773 15.7849043062
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.935354866289686
@@ 1 2 -198.930021378416797
@@ 1 3 -198.520747873508697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0301 %
Double Excitation Contribution : 99.9699 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006623 |
| 3 3 | 1 1 | 18 | | 0.006623 |
| 6 6 | 1 1 | 32 | | 0.009153 |
| 6 6 | 2 1 | 33 | | 0.004203 |
| 7 7 | 1 1 | 34 | | -0.009153 |
| 7 7 | 2 1 | 35 | | -0.004203 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.583456 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.583456 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.387544 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.387544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.003472
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0659 %
Double Excitation Contribution : 99.9341 %
||T1||/||T2|| : 0.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.006963 |
| 3 3 | 1 1 | 18 | | 0.006963 |
| 5 5 | 1 2 | 26 | | 0.018334 |
| 6 6 | 1 1 | 32 | | -0.009258 |
| 7 7 | 1 1 | 34 | | -0.009258 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.569826 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.569826 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.406542 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.406542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.005133
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2726 %
Double Excitation Contribution : 90.7274 %
||T1||/||T2|| : 0.3197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.115327 |
| 5 5 | 1 2 | 26 | | -0.277465 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.224606 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.224606 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.717724 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.347018 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.347018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.060902
Printed all double excitations greater than 0.190502
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= 0.580085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167700 4.563340
2 0.172953 4.706287
3 0.583400 15.875113
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= 0.583400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167629 4.561410
2 0.172885 4.704440
3 0.583300 15.872392
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= 0.583300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167631 4.561467
2 0.172887 4.704495
3 0.583302 15.872464
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.517530123454350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0304 %
Double Excitation Contribution : 99.9696 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006657 |
| 3 3 | 1 1 | 18 | | 0.006657 |
| 6 6 | 1 1 | 32 | | 0.009187 |
| 6 6 | 2 1 | 33 | | 0.004197 |
| 7 7 | 1 1 | 34 | | -0.009187 |
| 7 7 | 2 1 | 35 | | -0.004197 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.582788 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.582788 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.388537 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.388537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.003484
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0661 %
Double Excitation Contribution : 99.9339 %
||T1||/||T2|| : 0.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.006997 |
| 3 3 | 1 1 | 18 | | 0.006997 |
| 5 5 | 1 2 | 26 | | 0.018331 |
| 6 6 | 1 1 | 32 | | -0.009288 |
| 7 7 | 1 1 | 34 | | -0.009288 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.569427 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.569427 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.407103 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.407103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.005141
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4918 %
Double Excitation Contribution : 90.5082 %
||T1||/||T2|| : 0.3238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.117103 |
| 5 5 | 1 2 | 26 | | -0.280606 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.219903 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.219903 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.725846 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.339944 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.339944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.061617
Printed all double excitations greater than 0.190272
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= 0.172887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175645 4.779532
2 0.180644 4.915566
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= 0.180644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175504 4.775713
2 0.180508 4.911864
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= 0.180508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175507 4.775780
2 0.180510 4.911929
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.920322389948893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0311 %
Double Excitation Contribution : 99.9689 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006781 |
| 3 3 | 1 1 | 18 | | 0.006781 |
| 6 6 | 1 1 | 32 | | 0.009301 |
| 6 6 | 2 1 | 33 | | 0.004180 |
| 7 7 | 1 1 | 34 | | -0.009301 |
| 7 7 | 2 1 | 35 | | -0.004180 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.580592 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.580592 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.391776 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.391776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.003527
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0669 %
Double Excitation Contribution : 99.9331 %
||T1||/||T2|| : 0.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.007113 |
| 3 3 | 1 1 | 18 | | 0.007113 |
| 5 5 | 1 2 | 26 | | 0.018364 |
| 6 6 | 1 1 | 32 | | -0.009387 |
| 7 7 | 1 1 | 34 | | -0.009387 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.568108 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.568108 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.408944 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.408944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.005172
Printed all double excitations greater than 0.199933
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175596 4.778220
Converged root to diff. -0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.925236101272873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0311 %
Double Excitation Contribution : 99.9689 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006781 |
| 3 3 | 1 1 | 18 | | 0.006781 |
| 6 6 | 1 1 | 32 | | 0.009301 |
| 6 6 | 2 1 | 33 | | 0.004180 |
| 7 7 | 1 1 | 34 | | -0.009301 |
| 7 7 | 2 1 | 35 | | -0.004180 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.580592 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.580592 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.391776 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.391776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.003527
Printed all double excitations greater than 0.199969
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
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= 1.413073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8458277351 23.0161434762
2 1.3017210562 35.4216317947
3 1.3326707129 36.2638147949
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.255004715639956
@@ 1 2 -197.799111394566239
@@ 1 3 -197.768161737844196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9533 %
Double Excitation Contribution (+/-): 0.1155 % / 2.9313 %
||T1||/||T2|| : 5.6411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.978152 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.141643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196930
Printed all double excitations greater than 0.034910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.4216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3246 %
Double Excitation Contribution (+/-): 1.1753 % / 57.5001 %
||T1||/||T2|| : 0.8392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.153813 |
| 2 2 | 1 1 | 16 | | 0.288727 |
| 3 3 | 1 1 | 18 | | 0.288727 |
| 5 5 | 1 2 | 26 | | 0.366257 |
| 6 6 | 1 1 | 32 | | 0.180168 |
| 7 7 | 1 1 | 34 | | 0.180168 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.727476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.128568
Printed all double excitations greater than 0.153200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0804 %
Double Excitation Contribution (+/-): 0.3492 % / 5.5704 %
||T1||/||T2|| : 3.9866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.579511 |
| 3 3 | 1 1 | 18 | | 0.579511 |
| 6 6 | 1 1 | 32 | | 0.330200 |
| 7 7 | 1 1 | 34 | | 0.330200 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.049815 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.049815 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.203602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193990
Printed all double excitations greater than 0.048660
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= 1.332671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.846073 23.022819
2 1.303758 35.477070
3 1.333116 36.275939
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= 1.333116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.846072 23.022799
2 1.303748 35.476794
3 1.333115 36.275897
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.767717707768583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9698 %
Double Excitation Contribution (+/-): 0.1155 % / 2.9148 %
||T1||/||T2|| : 5.6569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.978230 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.141139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196946
Printed all double excitations greater than 0.034815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.0303 %
Double Excitation Contribution (+/-): 1.1373 % / 55.8324 %
||T1||/||T2|| : 0.8691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.152823 |
| 2 2 | 1 1 | 16 | | 0.303110 |
| 3 3 | 1 1 | 18 | | 0.303110 |
| 5 5 | 1 2 | 26 | | 0.358855 |
| 6 6 | 1 1 | 32 | | 0.188287 |
| 7 7 | 1 1 | 34 | | 0.188287 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.715782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.131195
Printed all double excitations greater than 0.150957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5110 %
Double Excitation Contribution (+/-): 0.3616 % / 6.1274 %
||T1||/||T2|| : 3.7961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.576912 |
| 3 3 | 1 1 | 18 | | 0.576912 |
| 6 6 | 1 1 | 32 | | 0.328458 |
| 7 7 | 1 1 | 34 | | 0.328458 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.217831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.193402
Printed all double excitations greater than 0.050947
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= 1.303748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.846159 23.025149
2 1.304460 35.496156
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= 1.304460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.846158 23.025121
2 1.304446 35.495789
Converged root to diff. 0.000014 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.796386176073895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9754 %
Double Excitation Contribution (+/-): 0.1154 % / 2.9091 %
||T1||/||T2|| : 5.6624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.978258 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.140960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196952
Printed all double excitations greater than 0.034783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.6980 %
Double Excitation Contribution (+/-): 1.1225 % / 55.1794 %
||T1||/||T2|| : 0.8810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.152398 |
| 2 2 | 1 1 | 16 | | 0.308560 |
| 3 3 | 1 1 | 18 | | 0.308560 |
| 5 5 | 1 2 | 26 | | 0.355957 |
| 6 6 | 1 1 | 32 | | 0.191364 |
| 7 7 | 1 1 | 34 | | 0.191364 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.711157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.132209
Printed all double excitations greater than 0.150069
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.846158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.847393 23.058733
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.847393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.847392 23.058710
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.253440419013600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0548 %
Double Excitation Contribution (+/-): 0.1154 % / 2.8298 %
||T1||/||T2|| : 5.7405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.978636 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.138514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197033
Printed all double excitations greater than 0.034323
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.145670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0792004882 2.1551549134
2 0.5702579911 15.5175092950
3 1.0258917271 27.9159339453
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.021631962597411
@@ 2 2 -198.530574459658197
@@ 2 3 -198.074940723624280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4008 %
Double Excitation Contribution : 18.5992 %
||T1||/||T2|| : 2.0920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.899776 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.410374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.180445
Printed all double excitations greater than 0.086254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5785 %
Double Excitation Contribution : 84.4215 %
||T1||/||T2|| : 0.4296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.090122 |
| 5 6 | 1 1 | 17 | | -0.382168 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.892793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.078939
Printed all double excitations greater than 0.183762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5743 %
Double Excitation Contribution : 99.4257 %
||T1||/||T2|| : 0.0760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.020817 |
| 1 2 | 2 1 | 8 | | 0.046453 |
| 5 6 | 1 1 | 17 | | -0.039793 |
| 5 6 | 3 1 | 19 | | -0.031201 |
| 5 6 | 5 1 | 21 | | 0.017308 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.790015 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.587715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.015156
Printed all double excitations greater than 0.199425
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= 1.025892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079722 2.169356
2 0.574180 15.624233
3 1.028799 27.995035
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= 1.028799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079710 2.169026
2 0.574089 15.621752
3 1.028730 27.993168
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.072102419978364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6000 %
Double Excitation Contribution : 18.4000 %
||T1||/||T2|| : 2.1059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.900880 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.407991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.180665
Printed all double excitations greater than 0.085790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5121 %
Double Excitation Contribution : 84.4879 %
||T1||/||T2|| : 0.4285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.090514 |
| 5 6 | 1 1 | 17 | | -0.381139 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.892817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.078771
Printed all double excitations greater than 0.183835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5798 %
Double Excitation Contribution : 99.4202 %
||T1||/||T2|| : 0.0764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.020875 |
| 1 2 | 2 1 | 8 | | 0.046738 |
| 5 6 | 1 1 | 17 | | -0.040045 |
| 5 6 | 3 1 | 19 | | -0.031284 |
| 5 6 | 5 1 | 21 | | 0.017350 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.789392 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.588371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.015229
Printed all double excitations greater than 0.199419
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= 0.574089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081491 2.217485
2 0.586650 15.963547
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= 0.586650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081445 2.216219
2 0.586347 15.955310
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= 0.586347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081446 2.216248
2 0.586354 15.955516
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.514478008099388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2266 %
Double Excitation Contribution : 17.7734 %
||T1||/||T2|| : 2.1509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.904342 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.400397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.181358
Printed all double excitations greater than 0.084317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2753 %
Double Excitation Contribution : 84.7247 %
||T1||/||T2|| : 0.4246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.091778 |
| 5 6 | 1 1 | 17 | | -0.377501 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.893093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.078167
Printed all double excitations greater than 0.184092
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083115 2.261671
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083110 2.261538
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.017722471619237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7698 %
Double Excitation Contribution : 17.2302 %
||T1||/||T2|| : 2.1918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.907332 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.393696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.181956
Printed all double excitations greater than 0.083019
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.106990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0522263137 1.4211502877
2 0.4919283585 13.3860515656
3 0.9832385744 26.7552826187
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.048606137082515
@@ 2 2 -198.608904092321950
@@ 2 3 -198.117593876350497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2246 %
Double Excitation Contribution (+/-): 0.1121 % / 3.6633 %
||T1||/||T2|| : 5.0485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.977074 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.176607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.196188
Printed all double excitations greater than 0.038861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.6722 %
Double Excitation Contribution (+/-): 1.2408 % / 68.0870 %
||T1||/||T2|| : 0.6651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.161385 |
| 5 6 | 1 1 | 17 | | 0.525898 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.806904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.110765
Printed all double excitations greater than 0.166527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5978 %
Double Excitation Contribution (+/-): 0.3959 % / 98.0063 %
||T1||/||T2|| : 0.1274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.032605 |
| 1 2 | 2 1 | 8 | | -0.065509 |
| 5 6 | 1 1 | 17 | | 0.062881 |
| 5 6 | 3 1 | 19 | | 0.065951 |
| 5 6 | 5 1 | 21 | | -0.038450 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.882918 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.425072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.025281
Printed all double excitations greater than 0.198396
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= 0.983239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052600 1.431329
2 0.496153 13.501011
3 0.986551 26.845410
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= 0.986551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052592 1.431103
2 0.496043 13.498020
3 0.986466 26.843098
Converged root to diff. 0.000085 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.114366722713697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2709 %
Double Excitation Contribution (+/-): 0.1122 % / 3.6169 %
||T1||/||T2|| : 5.0810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.977310 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.175343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.196236
Printed all double excitations greater than 0.038622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.6230 %
Double Excitation Contribution (+/-): 1.2469 % / 68.1300 %
||T1||/||T2|| : 0.6644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.162344 |
| 5 6 | 1 1 | 17 | | 0.524992 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.806844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.110676
Printed all double excitations greater than 0.166586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6144 %
Double Excitation Contribution (+/-): 0.3972 % / 97.9884 %
||T1||/||T2|| : 0.1281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.032645 |
| 1 2 | 2 1 | 8 | | -0.066330 |
| 5 6 | 1 1 | 17 | | 0.063274 |
| 5 6 | 3 1 | 19 | | 0.066083 |
| 5 6 | 5 1 | 21 | | -0.038507 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.881126 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.428389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.025412
Printed all double excitations greater than 0.198379
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= 0.496043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053932 1.467574
2 0.510054 13.879280
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= 0.510054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053900 1.466687
2 0.509704 13.869751
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= 0.509704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053900 1.466701
2 0.509712 13.869980
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.591120043238192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4202 %
Double Excitation Contribution (+/-): 0.1125 % / 3.4674 %
||T1||/||T2|| : 5.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.978067 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.171212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.196388
Printed all double excitations greater than 0.037841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.3846 %
Double Excitation Contribution (+/-): 1.2663 % / 68.3491 %
||T1||/||T2|| : 0.6607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.165555 |
| 5 6 | 1 1 | 17 | | 0.521236 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.807155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.110244
Printed all double excitations greater than 0.166872
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.053900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054970 1.495822
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.054970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054970 1.495817
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 -199.045862190638246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5274 %
Double Excitation Contribution (+/-): 0.1127 % / 3.3599 %
||T1||/||T2|| : 5.2723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.978612 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.168178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.196497
Printed all double excitations greater than 0.037270
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.145670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0792004882 2.1551549134
2 0.5702579911 15.5175092950
3 1.0258917271 27.9159339453
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.021631962597411
@@ 3 2 -198.530574459658197
@@ 3 3 -198.074940723624280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4008 %
Double Excitation Contribution : 18.5992 %
||T1||/||T2|| : 2.0920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.899776 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.410374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.180445
Printed all double excitations greater than 0.086254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5785 %
Double Excitation Contribution : 84.4215 %
||T1||/||T2|| : 0.4296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.090122 |
| 5 7 | 1 1 | 18 | | -0.382168 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.892793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.078939
Printed all double excitations greater than 0.183762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5743 %
Double Excitation Contribution : 99.4257 %
||T1||/||T2|| : 0.0760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.020817 |
| 1 3 | 2 1 | 9 | | 0.046453 |
| 5 7 | 1 1 | 18 | | -0.039793 |
| 5 7 | 3 1 | 20 | | -0.031201 |
| 5 7 | 5 1 | 22 | | 0.017308 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.790015 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.587715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.015156
Printed all double excitations greater than 0.199425
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= 1.025892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079722 2.169356
2 0.574180 15.624233
3 1.028799 27.995035
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= 1.028799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079710 2.169026
2 0.574089 15.621752
3 1.028730 27.993168
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.072102419978364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6000 %
Double Excitation Contribution : 18.4000 %
||T1||/||T2|| : 2.1059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.900880 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.407991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.180665
Printed all double excitations greater than 0.085790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5121 %
Double Excitation Contribution : 84.4879 %
||T1||/||T2|| : 0.4285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.090514 |
| 5 7 | 1 1 | 18 | | -0.381139 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.892817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.078771
Printed all double excitations greater than 0.183835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5798 %
Double Excitation Contribution : 99.4202 %
||T1||/||T2|| : 0.0764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.020875 |
| 1 3 | 2 1 | 9 | | 0.046738 |
| 5 7 | 1 1 | 18 | | -0.040045 |
| 5 7 | 3 1 | 20 | | -0.031284 |
| 5 7 | 5 1 | 22 | | 0.017350 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.789392 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.588371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.015229
Printed all double excitations greater than 0.199419
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= 0.574089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081491 2.217485
2 0.586650 15.963547
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= 0.586650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081445 2.216219
2 0.586347 15.955310
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= 0.586347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081446 2.216248
2 0.586354 15.955516
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.514478008099388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2266 %
Double Excitation Contribution : 17.7734 %
||T1||/||T2|| : 2.1509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.904342 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.400397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.181358
Printed all double excitations greater than 0.084317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2753 %
Double Excitation Contribution : 84.7247 %
||T1||/||T2|| : 0.4246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.091778 |
| 5 7 | 1 1 | 18 | | -0.377501 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.893093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.078167
Printed all double excitations greater than 0.184092
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083115 2.261671
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083110 2.261538
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.017722471619237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7698 %
Double Excitation Contribution : 17.2302 %
||T1||/||T2|| : 2.1918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.907332 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.393696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.181956
Printed all double excitations greater than 0.083019
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.106990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0522263137 1.4211502877
2 0.4919283585 13.3860515656
3 0.9832385744 26.7552826187
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.048606137082515
@@ 3 2 -198.608904092321950
@@ 3 3 -198.117593876350497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2246 %
Double Excitation Contribution (+/-): 0.1121 % / 3.6633 %
||T1||/||T2|| : 5.0485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.977074 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.176607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.196188
Printed all double excitations greater than 0.038861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.6722 %
Double Excitation Contribution (+/-): 1.2408 % / 68.0870 %
||T1||/||T2|| : 0.6651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.161385 |
| 5 7 | 1 1 | 18 | | 0.525898 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.806904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.110765
Printed all double excitations greater than 0.166527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5978 %
Double Excitation Contribution (+/-): 0.3959 % / 98.0063 %
||T1||/||T2|| : 0.1274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.032605 |
| 1 3 | 2 1 | 9 | | -0.065509 |
| 5 7 | 1 1 | 18 | | 0.062881 |
| 5 7 | 3 1 | 20 | | 0.065951 |
| 5 7 | 5 1 | 22 | | -0.038450 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.882918 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.425072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.025281
Printed all double excitations greater than 0.198396
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= 0.983239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052600 1.431329
2 0.496153 13.501011
3 0.986551 26.845410
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= 0.986551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052592 1.431103
2 0.496043 13.498020
3 0.986466 26.843098
Converged root to diff. 0.000085 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.114366722713697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2709 %
Double Excitation Contribution (+/-): 0.1122 % / 3.6169 %
||T1||/||T2|| : 5.0810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.977310 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.175343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.196236
Printed all double excitations greater than 0.038622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.6230 %
Double Excitation Contribution (+/-): 1.2469 % / 68.1300 %
||T1||/||T2|| : 0.6644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.162344 |
| 5 7 | 1 1 | 18 | | 0.524992 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.806844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.110676
Printed all double excitations greater than 0.166586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6144 %
Double Excitation Contribution (+/-): 0.3972 % / 97.9884 %
||T1||/||T2|| : 0.1281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.032645 |
| 1 3 | 2 1 | 9 | | -0.066330 |
| 5 7 | 1 1 | 18 | | 0.063274 |
| 5 7 | 3 1 | 20 | | 0.066083 |
| 5 7 | 5 1 | 22 | | -0.038507 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.881126 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.428389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.025412
Printed all double excitations greater than 0.198379
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= 0.496043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053932 1.467574
2 0.510054 13.879280
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= 0.510054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053900 1.466687
2 0.509704 13.869751
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= 0.509704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053900 1.466701
2 0.509712 13.869980
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.591120043238192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4202 %
Double Excitation Contribution (+/-): 0.1125 % / 3.4674 %
||T1||/||T2|| : 5.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.978067 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.171212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.196388
Printed all double excitations greater than 0.037841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.3846 %
Double Excitation Contribution (+/-): 1.2663 % / 68.3491 %
||T1||/||T2|| : 0.6607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.165555 |
| 5 7 | 1 1 | 18 | | 0.521236 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.807155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.110244
Printed all double excitations greater than 0.166872
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.053900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054970 1.495822
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.054970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054970 1.495817
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 -199.045862190638246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5274 %
Double Excitation Contribution (+/-): 0.1127 % / 3.3599 %
||T1||/||T2|| : 5.2723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.978612 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.168178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.196497
Printed all double excitations greater than 0.037270
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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= 1.465849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1443568030 3.9281484285
2 0.5200954581 14.1525173370
3 1.4580063487 39.6743709347
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.956475647821406
@@ 4 2 -198.580736992644972
@@ 4 3 -197.642826102085849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0141 %
Double Excitation Contribution : 99.9859 %
||T1||/||T2|| : 0.0119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004444 |
| 3 2 | 1 1 | 4 | | -0.004444 |
| 6 7 | 1 1 | 12 | | 0.006264 |
| 6 7 | 2 1 | 13 | | 0.003031 |
| 7 6 | 1 1 | 10 | | 0.006264 |
| 7 6 | 2 1 | 11 | | 0.003031 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.840397 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.532361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.002378
Printed all double excitations greater than 0.199986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0264 %
Double Excitation Contribution : 99.9736 %
||T1||/||T2|| : 0.0162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.009017 |
| 2 3 | 2 1 | 7 | | 0.003635 |
| 3 2 | 1 1 | 4 | | 0.009017 |
| 3 2 | 2 1 | 5 | | 0.003635 |
| 6 7 | 1 1 | 12 | | 0.005647 |
| 7 6 | 1 1 | 10 | | 0.005647 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.527445 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.835343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.003248
Printed all double excitations greater than 0.199974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1107 %
Double Excitation Contribution : 8.8893 %
||T1||/||T2|| : 3.2015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.648713 |
| 3 2 | 1 1 | 4 | | -0.648713 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.094931 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.094931 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.161395 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.161395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190904
Printed all double excitations greater than 0.059630
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= 1.458006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144616 3.935207
2 0.520889 14.174100
3 1.458029 39.674984
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.642803575149372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0142 %
Double Excitation Contribution : 99.9858 %
||T1||/||T2|| : 0.0119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004446 |
| 3 2 | 1 1 | 4 | | -0.004446 |
| 6 7 | 1 1 | 12 | | 0.006268 |
| 6 7 | 2 1 | 13 | | 0.003030 |
| 7 6 | 1 1 | 10 | | 0.006268 |
| 7 6 | 2 1 | 11 | | 0.003030 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.840217 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.532642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.002380
Printed all double excitations greater than 0.199986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0265 %
Double Excitation Contribution : 99.9735 %
||T1||/||T2|| : 0.0163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.009040 |
| 2 3 | 2 1 | 7 | | 0.003635 |
| 3 2 | 1 1 | 4 | | 0.009040 |
| 3 2 | 2 1 | 5 | | 0.003635 |
| 6 7 | 1 1 | 12 | | 0.005666 |
| 7 6 | 1 1 | 10 | | 0.005666 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.527693 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.835132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.003256
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1256 %
Double Excitation Contribution : 8.8744 %
||T1||/||T2|| : 3.2044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.648748 |
| 3 2 | 1 1 | 4 | | -0.648748 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.094889 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.094889 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.161212 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.161212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.190919
Printed all double excitations greater than 0.059580
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= 0.520889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168937 4.597022
2 0.587978 15.999706
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= 0.587978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167532 4.558766
2 0.584467 15.904161
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= 0.584467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167606 4.560796
2 0.584654 15.909257
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= 0.584654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167602 4.560688
2 0.584644 15.908984
Converged root to diff. 0.000010 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.516188035148787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0153 %
Double Excitation Contribution : 99.9847 %
||T1||/||T2|| : 0.0124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004730 |
| 3 2 | 1 1 | 4 | | -0.004730 |
| 6 7 | 1 1 | 12 | | 0.006524 |
| 6 7 | 2 1 | 13 | | 0.002981 |
| 7 6 | 1 1 | 10 | | 0.006524 |
| 7 6 | 2 1 | 11 | | 0.002981 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.827703 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.551764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.002475
Printed all double excitations greater than 0.199985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0379 %
Double Excitation Contribution : 99.9621 %
||T1||/||T2|| : 0.0195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.010863 |
| 3 2 | 1 1 | 4 | | 0.010863 |
| 6 7 | 1 1 | 12 | | 0.007189 |
| 7 6 | 1 1 | 10 | | 0.007189 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.543869 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.819948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.003893
Printed all double excitations greater than 0.199962
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175739 4.782103
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175592 4.778112
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175595 4.778184
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.925237403435062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0157 %
Double Excitation Contribution : 99.9843 %
||T1||/||T2|| : 0.0125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004814 |
| 3 2 | 1 1 | 4 | | -0.004814 |
| 6 7 | 1 1 | 12 | | 0.006606 |
| 6 7 | 2 1 | 13 | | 0.002968 |
| 7 6 | 1 1 | 10 | | 0.006606 |
| 7 6 | 2 1 | 11 | | 0.002968 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.824506 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.556496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.002505
Printed all double excitations greater than 0.199984
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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= 1.413073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1358686351 3.6971736326
2 0.4351927891 11.8421981894
3 1.4038763396 38.2014184611
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.964963815642903
@@ 4 2 -198.665639661680245
@@ 4 3 -197.696956111138064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0550 %
Double Excitation Contribution (+/-): 0.0366 % / 99.9083 %
||T1||/||T2|| : 0.0235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.007711 |
| 3 2 | 1 1 | 4 | | -0.007711 |
| 6 7 | 1 1 | 12 | | -0.012945 |
| 6 7 | 2 1 | 13 | | -0.006387 |
| 7 6 | 1 1 | 10 | | 0.012945 |
| 7 6 | 2 1 | 11 | | 0.006387 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.879852 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.462894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.004692
Printed all double excitations greater than 0.199945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0922 %
Double Excitation Contribution (+/-): 0.0611 % / 99.8467 %
||T1||/||T2|| : 0.0304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.017551 |
| 2 3 | 2 1 | 7 | | -0.007310 |
| 3 2 | 1 1 | 4 | | 0.017551 |
| 3 2 | 2 1 | 5 | | 0.007310 |
| 6 7 | 1 1 | 12 | | -0.009119 |
| 7 6 | 1 1 | 10 | | 0.009119 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.457448 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.875546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.006073
Printed all double excitations greater than 0.199908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0301 %
Double Excitation Contribution (+/-): 0.2425 % / 2.7274 %
||T1||/||T2|| : 5.7158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.634107 |
| 3 2 | 1 1 | 4 | | 0.634107 |
| 6 7 | 1 1 | 12 | | 0.287963 |
| 7 6 | 1 1 | 10 | | 0.287963 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.080818 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.080818 |
| 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.040188 |
| 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.040188 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.062005 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.062005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.197008
Printed all double excitations greater than 0.034467
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= 1.403876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136203 3.706267
2 0.436097 11.866790
3 1.403894 38.201901
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.696938388513445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0551 %
Double Excitation Contribution (+/-): 0.0366 % / 99.9083 %
||T1||/||T2|| : 0.0235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.007721 |
| 3 2 | 1 1 | 4 | | -0.007721 |
| 6 7 | 1 1 | 12 | | -0.012955 |
| 6 7 | 2 1 | 13 | | -0.006385 |
| 7 6 | 1 1 | 10 | | 0.012955 |
| 7 6 | 2 1 | 11 | | 0.006385 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.879522 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.463517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.004695
Printed all double excitations greater than 0.199945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0927 %
Double Excitation Contribution (+/-): 0.0611 % / 99.8462 %
||T1||/||T2|| : 0.0305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.017594 |
| 2 3 | 2 1 | 7 | | -0.007312 |
| 3 2 | 1 1 | 4 | | 0.017594 |
| 3 2 | 2 1 | 5 | | 0.007312 |
| 6 7 | 1 1 | 12 | | -0.009162 |
| 7 6 | 1 1 | 10 | | 0.009162 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.458034 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.875179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.006088
Printed all double excitations greater than 0.199907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0318 %
Double Excitation Contribution (+/-): 0.2422 % / 2.7260 %
||T1||/||T2|| : 5.7175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.634136 |
| 3 2 | 1 1 | 4 | | 0.634136 |
| 6 7 | 1 1 | 12 | | 0.287915 |
| 7 6 | 1 1 | 10 | | 0.287915 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.080807 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.080807 |
| 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.040185 |
| 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.040185 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.061974 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.061974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.197009
Printed all double excitations greater than 0.034457
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= 0.436097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162818 4.430506
2 0.503611 13.703962
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= 0.503611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161359 4.390795
2 0.500165 13.610192
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= 0.500165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161434 4.392849
2 0.500344 13.615062
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= 0.500344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161430 4.392743
2 0.500335 13.614808
Converged root to diff. 0.000009 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.600497459642156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0599 %
Double Excitation Contribution (+/-): 0.0354 % / 99.9047 %
||T1||/||T2|| : 0.0245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.008344 |
| 3 2 | 1 1 | 4 | | -0.008344 |
| 6 7 | 1 1 | 12 | | -0.013497 |
| 6 7 | 2 1 | 13 | | -0.006231 |
| 7 6 | 1 1 | 10 | | 0.013497 |
| 7 6 | 2 1 | 11 | | 0.006231 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.859315 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.499791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.004894
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1331 %
Double Excitation Contribution (+/-): 0.0620 % / 99.8049 %
||T1||/||T2|| : 0.0365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.020959 |
| 2 3 | 2 1 | 7 | | -0.007423 |
| 3 2 | 1 1 | 4 | | 0.020959 |
| 3 2 | 2 1 | 5 | | 0.007423 |
| 6 7 | 1 1 | 12 | | -0.012322 |
| 7 6 | 1 1 | 10 | | 0.012322 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.491319 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.852144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.007297
Printed all double excitations greater than 0.199867
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168338 4.580708
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168207 4.577156
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168210 4.577224
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.932622575872557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0611 %
Double Excitation Contribution (+/-): 0.0351 % / 99.9038 %
||T1||/||T2|| : 0.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.008494 |
| 3 2 | 1 1 | 4 | | -0.008494 |
| 6 7 | 1 1 | 12 | | -0.013633 |
| 6 7 | 2 1 | 13 | | -0.006200 |
| 7 6 | 1 1 | 10 | | 0.013633 |
| 7 6 | 2 1 | 11 | | 0.006200 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.855208 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.506749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.004943
Printed all double excitations greater than 0.199939
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
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= 0.800483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4794058637 13.0452971500
2 0.5546620437 15.0931219773
3 0.6281893873 17.0939027736
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.621426587062331
@@ 5 2 -198.546170407092234
@@ 5 3 -198.472643063503313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1632 %
Double Excitation Contribution : 11.8368 %
||T1||/||T2|| : 2.7291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.918225 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.114514 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.085010 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.202014 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.202014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.187790
Printed all double excitations greater than 0.068809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0352 %
Double Excitation Contribution : 99.9648 %
||T1||/||T2|| : 0.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.009820 |
| 3 7 | 1 1 | 35 | | -0.009820 |
| 6 2 | 1 1 | 19 | | 0.007733 |
| 7 3 | 1 1 | 21 | | -0.007733 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.695990 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.695990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.003753
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8064 %
Double Excitation Contribution : 91.1936 %
||T1||/||T2|| : 0.3108
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 | | -0.136022 |
| 5 1 | 1 3 | 13 | | -0.260235 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.650276 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.650276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.059351
Printed all double excitations greater than 0.190991
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= 0.628189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482497 13.129400
2 0.564899 15.371673
3 0.636841 17.329332
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= 0.636841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482353 13.125484
2 0.564411 15.358399
3 0.636428 17.318098
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= 0.636428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482359 13.125663
2 0.564434 15.359038
3 0.636448 17.318638
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.464384188656084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6416 %
Double Excitation Contribution : 11.3584 %
||T1||/||T2|| : 2.7936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.920332 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.116127 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.086404 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.195138 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.195138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.188299
Printed all double excitations greater than 0.067405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0371 %
Double Excitation Contribution : 99.9629 %
||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 | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.010133 |
| 3 7 | 1 1 | 35 | | -0.010133 |
| 6 2 | 1 1 | 19 | | 0.007935 |
| 7 3 | 1 1 | 21 | | -0.007935 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.695546 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.695546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.003854
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2353 %
Double Excitation Contribution : 91.7647 %
||T1||/||T2|| : 0.2996
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 | | -0.138237 |
| 5 1 | 1 3 | 13 | | -0.248118 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.652126 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.652126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.057394
Printed all double excitations greater than 0.191588
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= 0.564434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483538 13.157747
2 0.568414 15.467334
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= 0.568414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483475 13.156019
2 0.568199 15.461470
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= 0.568199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483478 13.156107
2 0.568210 15.461790
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.532622094795130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8215 %
Double Excitation Contribution : 11.1785 %
||T1||/||T2|| : 2.8188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.921119 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.116732 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.086919 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.192487 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.192487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.188490
Printed all double excitations greater than 0.066868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0379 %
Double Excitation Contribution : 99.9621 %
||T1||/||T2|| : 0.0195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.010257 |
| 3 7 | 1 1 | 35 | | -0.010257 |
| 6 2 | 1 1 | 19 | | 0.008010 |
| 7 3 | 1 1 | 21 | | -0.008010 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.695373 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.695373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.003893
Printed all double excitations greater than 0.199962
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484792 13.191850
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.484792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484773 13.191341
Converged root to diff. 0.000019 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.616059559199556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0089 %
Double Excitation Contribution : 10.9911 %
||T1||/||T2|| : 2.8457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.921915 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.117388 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.087522 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.189657 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.189657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.188689
Printed all double excitations greater than 0.066306
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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= 0.965020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1150380238 3.1303438635
2 0.1768792990 4.8131305635
3 0.9563524601 26.0236742314
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.985794427004691
@@ 5 2 -198.923953151788169
@@ 5 3 -198.144479990691167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5310 %
Double Excitation Contribution (+/-): 0.0862 % / 0.3828 %
||T1||/||T2|| : 14.5681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.993336 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014564 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014172 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.019422 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.019422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.013696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1431 %
Double Excitation Contribution (+/-): 0.0354 % / 98.8215 %
||T1||/||T2|| : 0.1075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.103226 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.699551 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.021383
Printed all double excitations greater than 0.198854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7905 %
Double Excitation Contribution (+/-): 0.0984 % / 6.1111 %
||T1||/||T2|| : 3.8864
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 | | -0.960874 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.228236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.193691
Printed all double excitations greater than 0.049838
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= 0.956352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115048 3.130627
2 0.177078 4.818543
3 0.956382 26.024482
Converged root to diff. -0.000030 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.144450303834589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5315 %
Double Excitation Contribution (+/-): 0.0862 % / 0.3823 %
||T1||/||T2|| : 14.5755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.993339 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014564 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014172 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.019361 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.019361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.013689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1369 %
Double Excitation Contribution (+/-): 0.0354 % / 98.8278 %
||T1||/||T2|| : 0.1072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.102924 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.699573 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.021325
Printed all double excitations greater than 0.198860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7928 %
Double Excitation Contribution (+/-): 0.0984 % / 6.1088 %
||T1||/||T2|| : 3.8872
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 | | -0.960886 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.228191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.193693
Printed all double excitations greater than 0.049828
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= 0.177078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115884 3.153355
2 0.192403 5.235542
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= 0.192403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115871 3.153013
2 0.192143 5.228479
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= 0.192143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115871 3.153018
2 0.192147 5.228599
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.908684964298516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5595 %
Double Excitation Contribution (+/-): 0.0859 % / 0.3546 %
||T1||/||T2|| : 15.0331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.993462 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014521 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014093 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.015589 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.015589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199559
Printed all double excitations greater than 0.013275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7911 %
Double Excitation Contribution (+/-): 0.0345 % / 99.1744 %
||T1||/||T2|| : 0.0893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.084311 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.700806 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.700806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.017788
Printed all double excitations greater than 0.199207
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.115871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115939 3.154851
Converged root to diff. -0.000067 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.984893818908631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5597 %
Double Excitation Contribution (+/-): 0.0859 % / 0.3544 %
||T1||/||T2|| : 15.0379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.993463 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014519 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014088 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.015569 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.015569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199559
Printed all double excitations greater than 0.013270
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.130551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1179625183 3.2099234074
2 0.5269577526 14.3392498674
3 1.0153333887 27.6286269418
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.982869932489706
@@ 6 2 -198.573874698210602
@@ 6 3 -198.085499062047006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.0334 %
Double Excitation Contribution : 30.9666 %
||T1||/||T2|| : 1.4931
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 | | 0.828707 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.540256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.166173
Printed all double excitations greater than 0.111295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3611 %
Double Excitation Contribution : 72.6389 %
||T1||/||T2|| : 0.6137
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 | | -0.512722 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.827101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.104616
Printed all double excitations greater than 0.170457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5804 %
Double Excitation Contribution : 99.4196 %
||T1||/||T2|| : 0.0764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.025237 |
| 1 6 | 2 1 | 19 | | 0.052172 |
| 1 6 | 3 1 | 20 | | -0.016523 |
| 5 2 | 1 1 | 7 | | -0.034636 |
| 5 2 | 3 1 | 9 | | -0.025439 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.685464 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.712975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.015237
Printed all double excitations greater than 0.199419
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= 1.015333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118785 3.232297
2 0.530473 14.434903
3 1.018001 27.701207
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= 1.018001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118766 3.231790
2 0.530393 14.432723
3 1.017941 27.699570
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.082891944414996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.4232 %
Double Excitation Contribution : 30.5768 %
||T1||/||T2|| : 1.5068
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 | | 0.831053 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.536668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.166641
Printed all double excitations greater than 0.110593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.1712 %
Double Excitation Contribution : 72.8288 %
||T1||/||T2|| : 0.6108
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 | | -0.510752 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.827945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.104252
Printed all double excitations greater than 0.170680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5862 %
Double Excitation Contribution : 99.4138 %
||T1||/||T2|| : 0.0768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.025367 |
| 1 6 | 2 1 | 19 | | 0.052442 |
| 1 6 | 3 1 | 20 | | -0.016573 |
| 5 2 | 1 1 | 7 | | -0.034915 |
| 5 2 | 3 1 | 9 | | -0.025497 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.685708 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.712660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.015313
Printed all double excitations greater than 0.199413
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= 0.530393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121812 3.314664
2 0.542869 14.772225
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= 0.542869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121740 3.312711
2 0.542592 14.764692
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= 0.542592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121741 3.312753
2 0.542599 14.764865
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.558233642761991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.7665 %
Double Excitation Contribution : 29.2335 %
||T1||/||T2|| : 1.5559
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 | | 0.839085 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.524106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.168246
Printed all double excitations greater than 0.108136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4747 %
Double Excitation Contribution : 73.5253 %
||T1||/||T2|| : 0.6001
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 | | -0.503491 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.831143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.102907
Printed all double excitations greater than 0.171494
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123929 3.372272
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123918 3.371989
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.976914126835567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6691 %
Double Excitation Contribution : 28.3309 %
||T1||/||T2|| : 1.5905
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 | | 0.844437 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.515496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.169315
Printed all double excitations greater than 0.106454
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.149773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1117326841 3.0404009947
2 0.4314073911 11.7391922698
3 1.0310550759 28.0564358122
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.989099766715981
@@ 6 2 -198.669425059690866
@@ 6 3 -198.069777374865453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4367 %
Double Excitation Contribution (+/-): 0.0862 % / 7.4770 %
||T1||/||T2|| : 3.4960
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 | | 0.958101 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.264332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.192288
Printed all double excitations greater than 0.055003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.8077 %
Double Excitation Contribution (+/-): 0.8643 % / 48.3281 %
||T1||/||T2|| : 1.0163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.156470 |
| 5 2 | 1 1 | 7 | | -0.691994 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.676386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.142559
Printed all double excitations greater than 0.140274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9973 %
Double Excitation Contribution (+/-): 0.4462 % / 97.5565 %
||T1||/||T2|| : 0.1428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.055265 |
| 1 6 | 2 1 | 19 | | 0.101881 |
| 1 6 | 3 1 | 20 | | -0.030859 |
| 5 2 | 1 1 | 7 | | -0.034589 |
| 5 2 | 3 1 | 9 | | -0.052381 |
| 5 2 | 5 1 | 11 | | 0.032283 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.652292 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.730785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.028265
Printed all double excitations greater than 0.197993
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= 1.031055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112366 3.057641
2 0.435470 11.849732
3 1.033863 28.132854
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= 1.033863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112357 3.057381
2 0.435380 11.847286
3 1.033801 28.131145
Converged root to diff. 0.000063 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.067031852165172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5938 %
Double Excitation Contribution (+/-): 0.0863 % / 7.3199 %
||T1||/||T2|| : 3.5358
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 | | 0.958919 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.261378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.192451
Printed all double excitations greater than 0.054429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5321 %
Double Excitation Contribution (+/-): 0.8708 % / 48.5971 %
||T1||/||T2|| : 1.0107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.157601 |
| 5 2 | 1 1 | 7 | | -0.689668 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.678064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.142172
Printed all double excitations greater than 0.140667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0188 %
Double Excitation Contribution (+/-): 0.4471 % / 97.5341 %
||T1||/||T2|| : 0.1435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.055513 |
| 1 6 | 2 1 | 19 | | 0.102621 |
| 1 6 | 3 1 | 20 | | -0.030987 |
| 5 2 | 1 1 | 7 | | -0.034949 |
| 5 2 | 3 1 | 9 | | -0.052462 |
| 5 2 | 5 1 | 11 | | 0.032334 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.653170 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.729804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.028417
Printed all double excitations greater than 0.197971
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= 0.435380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115099 3.131995
2 0.451979 12.298965
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= 0.451979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115033 3.130198
2 0.451588 12.288338
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= 0.451588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115034 3.130227
2 0.451597 12.288582
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.649235370597438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1869 %
Double Excitation Contribution (+/-): 0.0870 % / 6.7261 %
||T1||/||T2|| : 3.6983
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 | | 0.961996 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.249896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.193067
Printed all double excitations greater than 0.052204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.3460 %
Double Excitation Contribution (+/-): 0.8958 % / 49.7582 %
||T1||/||T2|| : 0.9870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.162134 |
| 5 2 | 1 1 | 7 | | -0.679651 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.685373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.140493
Printed all double excitations greater than 0.142343
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.115034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116322 3.165278
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116322 3.165286
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.984510344970460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4330 %
Double Excitation Contribution (+/-): 0.0873 % / 6.4797 %
||T1||/||T2|| : 3.7720
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 | | 0.963269 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.244974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.193321
Printed all double excitations greater than 0.051252
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.130551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1179625183 3.2099234074
2 0.5269577526 14.3392498674
3 1.0153333887 27.6286269418
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.982869932489706
@@ 7 2 -198.573874698210602
@@ 7 3 -198.085499062047006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.0334 %
Double Excitation Contribution : 30.9666 %
||T1||/||T2|| : 1.4931
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 | | 0.828707 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.540256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.166173
Printed all double excitations greater than 0.111295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3611 %
Double Excitation Contribution : 72.6389 %
||T1||/||T2|| : 0.6137
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 | | -0.512722 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.827101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.104616
Printed all double excitations greater than 0.170457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5804 %
Double Excitation Contribution : 99.4196 %
||T1||/||T2|| : 0.0764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.025237 |
| 1 7 | 2 1 | 20 | | 0.052172 |
| 1 7 | 3 1 | 21 | | -0.016523 |
| 5 3 | 1 1 | 8 | | -0.034636 |
| 5 3 | 3 1 | 10 | | -0.025439 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.685464 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.712975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.015237
Printed all double excitations greater than 0.199419
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= 1.015333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118785 3.232297
2 0.530473 14.434903
3 1.018001 27.701207
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= 1.018001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118766 3.231790
2 0.530393 14.432723
3 1.017941 27.699570
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.082891944414996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.4232 %
Double Excitation Contribution : 30.5768 %
||T1||/||T2|| : 1.5068
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 | | 0.831053 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.536668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.166641
Printed all double excitations greater than 0.110593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.1712 %
Double Excitation Contribution : 72.8288 %
||T1||/||T2|| : 0.6108
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 | | -0.510752 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.827945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.104252
Printed all double excitations greater than 0.170680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5862 %
Double Excitation Contribution : 99.4138 %
||T1||/||T2|| : 0.0768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.025367 |
| 1 7 | 2 1 | 20 | | 0.052442 |
| 1 7 | 3 1 | 21 | | -0.016573 |
| 5 3 | 1 1 | 8 | | -0.034915 |
| 5 3 | 3 1 | 10 | | -0.025497 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.685708 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.712660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.015313
Printed all double excitations greater than 0.199413
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= 0.530393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121812 3.314664
2 0.542869 14.772225
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= 0.542869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121740 3.312711
2 0.542592 14.764692
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= 0.542592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121741 3.312753
2 0.542599 14.764865
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.558233642761962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.7665 %
Double Excitation Contribution : 29.2335 %
||T1||/||T2|| : 1.5559
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 | | 0.839085 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.524106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.168246
Printed all double excitations greater than 0.108136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4747 %
Double Excitation Contribution : 73.5253 %
||T1||/||T2|| : 0.6001
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 | | -0.503491 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.831143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.102907
Printed all double excitations greater than 0.171494
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123929 3.372272
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123918 3.371989
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.976914126835567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6691 %
Double Excitation Contribution : 28.3309 %
||T1||/||T2|| : 1.5905
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 | | 0.844437 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.515496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.169315
Printed all double excitations greater than 0.106454
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.149773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1117326841 3.0404009947
2 0.4314073911 11.7391922698
3 1.0310550759 28.0564358122
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.989099766715981
@@ 7 2 -198.669425059690866
@@ 7 3 -198.069777374865453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4367 %
Double Excitation Contribution (+/-): 0.0862 % / 7.4770 %
||T1||/||T2|| : 3.4960
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 | | 0.958101 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.264332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.192288
Printed all double excitations greater than 0.055003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.8077 %
Double Excitation Contribution (+/-): 0.8643 % / 48.3281 %
||T1||/||T2|| : 1.0163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.156470 |
| 5 3 | 1 1 | 8 | | -0.691994 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.676386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.142559
Printed all double excitations greater than 0.140274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9973 %
Double Excitation Contribution (+/-): 0.4462 % / 97.5565 %
||T1||/||T2|| : 0.1428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.055265 |
| 1 7 | 2 1 | 20 | | 0.101881 |
| 1 7 | 3 1 | 21 | | -0.030859 |
| 5 3 | 1 1 | 8 | | -0.034589 |
| 5 3 | 3 1 | 10 | | -0.052381 |
| 5 3 | 5 1 | 12 | | 0.032283 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.652292 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.730785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.028265
Printed all double excitations greater than 0.197993
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= 1.031055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112366 3.057641
2 0.435470 11.849732
3 1.033863 28.132854
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= 1.033863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112357 3.057381
2 0.435380 11.847286
3 1.033801 28.131145
Converged root to diff. 0.000063 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.067031852165172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5938 %
Double Excitation Contribution (+/-): 0.0863 % / 7.3199 %
||T1||/||T2|| : 3.5358
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 | | 0.958919 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.261378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.192451
Printed all double excitations greater than 0.054429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5321 %
Double Excitation Contribution (+/-): 0.8708 % / 48.5971 %
||T1||/||T2|| : 1.0107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.157601 |
| 5 3 | 1 1 | 8 | | -0.689668 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.678064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.142172
Printed all double excitations greater than 0.140667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0188 %
Double Excitation Contribution (+/-): 0.4471 % / 97.5341 %
||T1||/||T2|| : 0.1435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.055513 |
| 1 7 | 2 1 | 20 | | 0.102621 |
| 1 7 | 3 1 | 21 | | -0.030987 |
| 5 3 | 1 1 | 8 | | -0.034949 |
| 5 3 | 3 1 | 10 | | -0.052462 |
| 5 3 | 5 1 | 12 | | 0.032334 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.653170 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.729804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.028417
Printed all double excitations greater than 0.197971
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= 0.435380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115099 3.131995
2 0.451979 12.298965
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= 0.451979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115033 3.130198
2 0.451588 12.288338
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= 0.451588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115034 3.130227
2 0.451597 12.288582
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.649235370597438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1869 %
Double Excitation Contribution (+/-): 0.0870 % / 6.7261 %
||T1||/||T2|| : 3.6983
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 | | 0.961996 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.249896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.193067
Printed all double excitations greater than 0.052204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.3460 %
Double Excitation Contribution (+/-): 0.8958 % / 49.7582 %
||T1||/||T2|| : 0.9870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.162134 |
| 5 3 | 1 1 | 8 | | -0.679651 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.685373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.140493
Printed all double excitations greater than 0.142343
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.115034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116322 3.165278
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116322 3.165286
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.984510344970460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4330 %
Double Excitation Contribution (+/-): 0.0873 % / 6.4797 %
||T1||/||T2|| : 3.7720
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 | | 0.963269 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.244974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.193321
Printed all double excitations greater than 0.051252
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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= 1.402232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1619009231 4.4055482230
2 0.5072291154 13.8024063403
3 1.3975801868 38.0300914278
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.938931527652500
@@ 8 2 -198.593603335422955
@@ 8 3 -197.703252263952663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0150 %
Double Excitation Contribution : 99.9850 %
||T1||/||T2|| : 0.0122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.006245 |
| 3 6 | 1 1 | 10 | | 0.006245 |
| 6 3 | 1 1 | 6 | | 0.004959 |
| 7 2 | 1 1 | 4 | | -0.004959 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703701 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.002449
Printed all double excitations greater than 0.199985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0269 %
Double Excitation Contribution : 99.9731 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.008301 |
| 3 6 | 1 1 | 10 | | -0.008301 |
| 6 3 | 1 1 | 6 | | -0.006811 |
| 7 2 | 1 1 | 4 | | -0.006811 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.698021 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.698021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.003279
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8527 %
Double Excitation Contribution : 6.1473 %
||T1||/||T2|| : 3.9073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.673148 |
| 3 6 | 1 1 | 10 | | 0.673149 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.129086 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.129086 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.051021 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.051021 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | 611 | 0.053612 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | 1163 | -0.053611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193755
Printed all double excitations greater than 0.049588
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= 1.397580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162034 4.409166
2 0.507691 13.814963
3 1.397585 38.030227
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.703247269626615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0150 %
Double Excitation Contribution : 99.9850 %
||T1||/||T2|| : 0.0123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.006248 |
| 3 6 | 1 1 | 10 | | 0.006248 |
| 6 3 | 1 1 | 6 | | 0.004959 |
| 7 2 | 1 1 | 4 | | -0.004959 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703701 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.002450
Printed all double excitations greater than 0.199985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0269 %
Double Excitation Contribution : 99.9731 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.008308 |
| 3 6 | 1 1 | 10 | | -0.008308 |
| 6 3 | 1 1 | 6 | | -0.006817 |
| 7 2 | 1 1 | 4 | | -0.006817 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.698004 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.698004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.003282
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8557 %
Double Excitation Contribution : 6.1443 %
||T1||/||T2|| : 3.9084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.673164 |
| 3 6 | 1 1 | 10 | | 0.673165 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.129048 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.129047 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.050987 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.050987 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | 611 | 0.053608 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | 1163 | -0.053608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193758
Printed all double excitations greater than 0.049575
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= 0.507691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182851 4.975626
2 0.571431 15.549422
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= 0.571431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181607 4.941777
2 0.568035 15.457021
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= 0.568035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181674 4.943603
2 0.568219 15.462034
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= 0.568219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181670 4.943504
2 0.568209 15.461760
Converged root to diff. 0.000010 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.532623209479283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0162 %
Double Excitation Contribution : 99.9838 %
||T1||/||T2|| : 0.0127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.006591 |
| 3 6 | 1 1 | 10 | | 0.006591 |
| 6 3 | 1 1 | 6 | | 0.005114 |
| 7 2 | 1 1 | 4 | | -0.005114 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703699 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.002545
Printed all double excitations greater than 0.199984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0379 %
Double Excitation Contribution : 99.9621 %
||T1||/||T2|| : 0.0195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.010257 |
| 3 6 | 1 1 | 10 | | -0.010257 |
| 6 3 | 1 1 | 6 | | -0.008007 |
| 7 2 | 1 1 | 4 | | -0.008007 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.695374 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.695374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.003892
Printed all double excitations greater than 0.199962
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188763 5.136501
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188642 5.133200
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188644 5.133256
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.912188754403445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0166 %
Double Excitation Contribution : 99.9834 %
||T1||/||T2|| : 0.0129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.006693 |
| 3 6 | 1 1 | 10 | | 0.006693 |
| 6 3 | 1 1 | 6 | | 0.005171 |
| 7 2 | 1 1 | 4 | | -0.005171 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703699 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.002575
Printed all double excitations greater than 0.199983
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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= 1.358029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1652593222 4.4969349101
2 0.4137124524 11.2576884942
3 1.3526144758 36.8065121901
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.935573128592608
@@ 8 2 -198.687119998391665
@@ 8 3 -197.748217974932402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0601 %
Double Excitation Contribution (+/-): 0.0354 % / 99.9045 %
||T1||/||T2|| : 0.0245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.012479 |
| 3 6 | 1 1 | 10 | | 0.012479 |
| 6 3 | 1 1 | 6 | | -0.009904 |
| 7 2 | 1 1 | 4 | | -0.009904 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703421 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.004902
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0900 %
Double Excitation Contribution (+/-): 0.0628 % / 99.8472 %
||T1||/||T2|| : 0.0300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.014907 |
| 2 7 | 2 1 | 13 | | 0.006292 |
| 3 6 | 1 1 | 10 | | -0.014907 |
| 3 6 | 2 1 | 11 | | -0.006292 |
| 6 3 | 1 1 | 6 | | 0.012487 |
| 7 2 | 1 1 | 4 | | -0.012487 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697845 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.006001
Printed all double excitations greater than 0.199910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0338 %
Double Excitation Contribution (+/-): 0.3689 % / 1.5973 %
||T1||/||T2|| : 7.0612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.672717 |
| 3 6 | 1 1 | 10 | | 0.672717 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.057373 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.057373 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.033567 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.042761 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.033567 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.042761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028044
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= 1.352614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165410 4.501027
2 0.414259 11.272555
3 1.352620 36.806657
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.748212645000962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0601 %
Double Excitation Contribution (+/-): 0.0354 % / 99.9044 %
||T1||/||T2|| : 0.0245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.012484 |
| 3 6 | 1 1 | 10 | | 0.012484 |
| 6 3 | 1 1 | 6 | | -0.009905 |
| 7 2 | 1 1 | 4 | | -0.009905 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703421 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.004903
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0902 %
Double Excitation Contribution (+/-): 0.0628 % / 99.8470 %
||T1||/||T2|| : 0.0301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.014930 |
| 2 7 | 2 1 | 13 | | 0.006294 |
| 3 6 | 1 1 | 10 | | -0.014930 |
| 3 6 | 2 1 | 11 | | -0.006294 |
| 6 3 | 1 1 | 6 | | 0.012501 |
| 7 2 | 1 1 | 4 | | -0.012501 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697824 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.006008
Printed all double excitations greater than 0.199910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0348 %
Double Excitation Contribution (+/-): 0.3686 % / 1.5966 %
||T1||/||T2|| : 7.0629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.672728 |
| 3 6 | 1 1 | 10 | | 0.672728 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.057354 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.057354 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.033556 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.042758 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.033556 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.042758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028037
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= 0.414259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186621 5.078222
2 0.481823 13.111074
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= 0.481823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185353 5.043708
2 0.478246 13.013740
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= 0.478246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185421 5.045555
2 0.478439 13.018984
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= 0.478439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185417 5.045455
2 0.478428 13.018700
Converged root to diff. 0.000010 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.622404002994642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0648 %
Double Excitation Contribution (+/-): 0.0344 % / 99.9009 %
||T1||/||T2|| : 0.0255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.013150 |
| 3 6 | 1 1 | 10 | | 0.013150 |
| 6 3 | 1 1 | 6 | | -0.010215 |
| 7 2 | 1 1 | 4 | | -0.010215 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703412 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.005089
Printed all double excitations greater than 0.199935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1297 %
Double Excitation Contribution (+/-): 0.0633 % / 99.8070 %
||T1||/||T2|| : 0.0360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.018754 |
| 3 6 | 1 1 | 10 | | -0.018754 |
| 6 3 | 1 1 | 6 | | 0.014861 |
| 7 2 | 1 1 | 4 | | -0.014861 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.694986 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.694986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.007203
Printed all double excitations greater than 0.199870
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190685 5.188791
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190595 5.186350
Converged root to diff. 0.000090 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.910237607352883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0659 %
Double Excitation Contribution (+/-): 0.0342 % / 99.8999 %
||T1||/||T2|| : 0.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.013298 |
| 3 6 | 1 1 | 10 | | 0.013298 |
| 6 3 | 1 1 | 6 | | -0.010303 |
| 7 2 | 1 1 | 4 | | -0.010303 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703410 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.005134
Printed all double excitations greater than 0.199934
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6433114619
Total MP2 energy: -199.0750327236
Total CC2 energy: -199.0845492686
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9298767 | 25.30323 | 204084.337 | 83.62 |
| ^1Ag | 2 | 1.2330951 | 33.55423 | 270633.100 | 35.27 |
| ^1Ag | 3 | 1.3108941 | 35.67124 | 287707.997 | 0.46 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8558269 | 23.28823 | 187832.284 | 98.66 |
| ^3Ag | 2 | 1.3398271 | 36.45855 | 294058.060 | 98.94 |
| ^3Ag | 3 | 1.4048078 | 38.22676 | 308319.667 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0990995 | 2.69664 | 21749.837 | 93.83 |
| ^1B3u | 2 | 1.3511596 | 36.76692 | 296545.254 | 19.94 |
| ^1B3u | 3 | 1.4604728 | 39.74149 | 320536.720 | 88.74 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0589093 | 1.60300 | 12929.099 | 98.51 |
| ^3B3u | 2 | 1.3288322 | 36.15936 | 291644.950 | 50.77 |
| ^3B3u | 3 | 1.4311421 | 38.94336 | 314099.381 | 96.51 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0990995 | 2.69664 | 21749.837 | 93.83 |
| ^1B2u | 2 | 1.3511596 | 36.76692 | 296545.254 | 19.94 |
| ^1B2u | 3 | 1.4604728 | 39.74149 | 320536.720 | 88.74 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0589093 | 1.60300 | 12929.099 | 98.51 |
| ^3B2u | 2 | 1.3288322 | 36.15936 | 291644.950 | 50.77 |
| ^3B2u | 3 | 1.4311421 | 38.94336 | 314099.381 | 96.51 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3108941 | 35.67124 | 287707.995 | 0.23 |
| ^1B1g | 2 | 1.4385034 | 39.14367 | 315714.996 | 92.19 |
| ^1B1g | 3 | 1.4391668 | 39.16172 | 315860.594 | 75.36 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3108794 | 35.67084 | 287704.765 | 0.96 |
| ^3B1g | 2 | 1.4048082 | 38.22677 | 308319.753 | 97.79 |
| ^3B1g | 3 | 1.4340098 | 39.02139 | 314728.769 | 92.78 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5087723 | 13.84440 | 111662.602 | 97.07 |
| ^1B1u | 2 | 1.0538186 | 28.67586 | 231286.441 | 86.29 |
| ^1B1u | 3 | 1.3732484 | 37.36799 | 301393.173 | 70.12 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1166497 | 3.17420 | 25601.639 | 99.62 |
| ^3B1u | 2 | 0.9811070 | 26.69728 | 215328.093 | 98.59 |
| ^3B1u | 3 | 1.2841818 | 34.94436 | 281845.320 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1671097 | 4.54729 | 36676.346 | 92.41 |
| ^1B2g | 2 | 1.2841359 | 34.94312 | 281835.260 | 18.84 |
| ^1B2g | 3 | 1.5237320 | 41.46286 | 334420.521 | 87.65 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1372290 | 3.73419 | 30118.285 | 98.30 |
| ^3B2g | 2 | 1.2586833 | 34.25051 | 276249.047 | 46.69 |
| ^3B2g | 3 | 1.4952337 | 40.68738 | 328165.868 | 98.31 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1671097 | 4.54729 | 36676.346 | 92.41 |
| ^1B3g | 2 | 1.2841359 | 34.94312 | 281835.260 | 18.84 |
| ^1B3g | 3 | 1.5237320 | 41.46286 | 334420.521 | 87.65 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1372290 | 3.73419 | 30118.285 | 98.30 |
| ^3B3g | 2 | 1.2586833 | 34.25051 | 276249.047 | 46.69 |
| ^3B3g | 3 | 1.4952337 | 40.68738 | 328165.868 | 98.31 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3682513 | 37.23201 | 300296.442 | 78.61 |
| ^1Au | 2 | 1.3732494 | 37.36802 | 301393.401 | 70.12 |
| ^1Au | 3 | 1.3924754 | 37.89118 | 305613.022 | 15.79 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3378734 | 36.40539 | 293629.265 | 97.12 |
| ^3Au | 2 | 1.3683767 | 37.23543 | 300323.979 | 92.33 |
| ^3Au | 3 | 1.3897031 | 37.81574 | 305004.572 | 9.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1546726014
2 ^1Ag -197.8514541219
3 ^1Ag -197.7736551690
1 ^3Ag -198.2287224034
2 ^3Ag -197.7447221509
3 ^3Ag -197.6797414886
1 ^1B3u -198.9854497197
2 ^1B3u -197.7333896627
3 ^1B3u -197.6240764969
1 ^3B3u -199.0256399563
2 ^3B3u -197.7557170894
3 ^3B3u -197.6534071723
1 ^1B2u -198.9854497197
2 ^1B2u -197.7333896627
3 ^1B2u -197.6240764969
1 ^3B2u -199.0256399563
2 ^3B2u -197.7557170894
3 ^3B2u -197.6534071723
1 ^1B1g -197.7736551743
2 ^1B1g -197.6460458905
3 ^1B1g -197.6453824939
1 ^3B1g -197.7736698925
2 ^3B1g -197.6797410981
3 ^3B1g -197.6505394717
1 ^1B1u -198.5757770135
2 ^1B1u -198.0307306932
3 ^1B1u -197.7113009169
1 ^3B1u -198.9678996180
2 ^3B1u -198.1034422790
3 ^3B1u -197.8003674906
1 ^1B2g -198.9174395383
2 ^1B2g -197.8004133242
3 ^1B2g -197.5608172437
1 ^3B2g -198.9473202659
2 ^3B2g -197.8258659837
3 ^3B2g -197.5893155436
1 ^1B3g -198.9174395383
2 ^1B3g -197.8004133242
3 ^1B3g -197.5608172437
1 ^3B3g -198.9473202659
2 ^3B3g -197.8258659837
3 ^3B3g -197.5893155436
1 ^1Au -197.7162979899
2 ^1Au -197.7112998777
3 ^1Au -197.6920738684
1 ^3Au -197.7466758862
2 ^3Au -197.7161725211
3 ^3Au -197.6948461704
Total SCF energy: -198.6433114619
Total RSTAR energy: -199.0845492686
Total CCSD energy: -199.0855910885
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2707074 | 7.36632 | 59413.409 | 0.04 |
| ^1Ag | 2 | 0.2739973 | 7.45585 | 60135.451 | 0.09 |
| ^1Ag | 3 | 0.6826550 | 18.57599 | 149825.455 | 17.48 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8474746 | 23.06096 | 185999.179 | 97.73 |
| ^3Ag | 2 | 1.3350339 | 36.32812 | 293006.064 | 98.28 |
| ^3Ag | 3 | 1.4130731 | 38.45168 | 310133.696 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0879072 | 2.39208 | 19293.405 | 87.23 |
| ^1B3u | 2 | 0.6858685 | 18.66343 | 150530.745 | 12.22 |
| ^1B3u | 3 | 1.1456699 | 31.17526 | 251445.474 | 0.73 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0551196 | 1.49988 | 12097.358 | 97.46 |
| ^3B3u | 2 | 0.6136616 | 16.69858 | 134683.158 | 25.76 |
| ^3B3u | 3 | 1.1069896 | 30.12272 | 242956.135 | 2.12 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0879072 | 2.39208 | 19293.405 | 87.23 |
| ^1B2u | 2 | 0.6858685 | 18.66343 | 150530.745 | 12.22 |
| ^1B2u | 3 | 1.1456699 | 31.17526 | 251445.474 | 0.73 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0551196 | 1.49988 | 12097.358 | 97.46 |
| ^3B2u | 2 | 0.6136616 | 16.69858 | 134683.158 | 25.76 |
| ^3B2u | 3 | 1.1069896 | 30.12272 | 242956.135 | 2.12 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2707068 | 7.36631 | 59413.271 | 0.02 |
| ^1B1g | 2 | 0.7742055 | 21.06720 | 169918.473 | 0.09 |
| ^1B1g | 3 | 1.4658488 | 39.88778 | 321716.632 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2657232 | 7.23070 | 58319.499 | 0.08 |
| ^3B1g | 2 | 0.6888408 | 18.74431 | 151183.085 | 0.31 |
| ^3B1g | 3 | 1.4130731 | 38.45168 | 310133.696 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5116943 | 13.92391 | 112303.909 | 93.15 |
| ^1B1u | 2 | 0.7602628 | 20.68780 | 166858.400 | 0.09 |
| ^1B1u | 3 | 0.8004831 | 21.78225 | 175685.739 | 6.16 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1073965 | 2.92241 | 23570.816 | 99.61 |
| ^3B1u | 2 | 0.2845668 | 7.74346 | 62455.188 | 0.24 |
| ^3B1u | 3 | 0.9650200 | 26.25953 | 211797.416 | 96.47 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1380164 | 3.75562 | 30291.095 | 80.16 |
| ^1B2g | 2 | 0.6337049 | 17.24399 | 139082.159 | 20.00 |
| ^1B2g | 3 | 1.1305508 | 30.76385 | 248127.217 | 0.78 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1237627 | 3.36776 | 27162.781 | 95.95 |
| ^3B2g | 2 | 0.5495731 | 14.95464 | 120617.347 | 39.37 |
| ^3B2g | 3 | 1.1497730 | 31.28692 | 252346.009 | 2.96 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1380164 | 3.75562 | 30291.095 | 80.16 |
| ^1B3g | 2 | 0.6337049 | 17.24399 | 139082.159 | 20.00 |
| ^1B3g | 3 | 1.1305508 | 30.76385 | 248127.217 | 0.78 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1237627 | 3.36776 | 27162.781 | 95.95 |
| ^3B3g | 2 | 0.5495731 | 14.95464 | 120617.347 | 39.37 |
| ^3B3g | 3 | 1.1497730 | 31.28692 | 252346.009 | 2.96 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2814325 | 7.65817 | 61767.298 | 0.02 |
| ^1Au | 2 | 0.7602628 | 20.68780 | 166858.400 | 0.09 |
| ^1Au | 3 | 1.4022325 | 38.15669 | 307754.448 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2832623 | 7.70796 | 62168.889 | 0.08 |
| ^3Au | 2 | 0.6715377 | 18.27347 | 147385.493 | 0.32 |
| ^3Au | 3 | 1.3580291 | 36.95385 | 298052.941 | 98.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8148836763
2 ^1Ag -198.8115938089
3 ^1Ag -198.4029360790
1 ^3Ag -198.2381164664
2 ^3Ag -197.7505572153
3 ^3Ag -197.6725179834
1 ^1B3u -198.9976838677
2 ^1B3u -198.3997225443
3 ^1B3u -197.9399211983
1 ^3B3u -199.0304714677
2 ^3B3u -198.4719294617
3 ^3B3u -197.9786014734
1 ^1B2u -198.9976838677
2 ^1B2u -198.3997225443
3 ^1B2u -197.9399211983
1 ^3B2u -199.0304714677
2 ^3B2u -198.4719294617
3 ^3B2u -197.9786014734
1 ^1B1g -198.8148843034
2 ^1B1g -198.3113855523
3 ^1B1g -197.6197422414
1 ^3B1g -198.8198678949
2 ^3B1g -198.3967502630
3 ^3B1g -197.6725179831
1 ^1B1u -198.5738968247
2 ^1B1u -198.3253282694
3 ^1B1u -198.2851079540
1 ^3B1u -198.9781945488
2 ^3B1u -198.8010243125
3 ^3B1u -198.1205710483
1 ^1B2g -198.9475747039
2 ^1B2g -198.4518861393
3 ^1B2g -197.9550402942
1 ^3B2g -198.9618283516
2 ^3B2g -198.5360180136
3 ^3B2g -197.9358180611
1 ^1B3g -198.9475747039
2 ^1B3g -198.4518861393
3 ^1B3g -197.9550402942
1 ^3B3g -198.9618283516
2 ^3B3g -198.5360180136
3 ^3B3g -197.9358180611
1 ^1Au -198.8041585671
2 ^1Au -198.3253282694
3 ^1Au -197.6833586335
1 ^3Au -198.8023287845
2 ^3Au -198.4140533653
3 ^3Au -197.7275619516
Total SCF energy: -198.6433114619
Total RSTAR energy: -199.0855910885
Total CC3 energy: -199.1008324508
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1755963 | 4.77822 | 38538.944 | 0.03 |
| ^1Ag | 2 | 0.1805101 | 4.91193 | 39617.379 | 0.07 |
| ^1Ag | 3 | 0.5833023 | 15.87246 | 128020.062 | 9.49 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8473920 | 23.05871 | 185981.052 | 97.05 |
| ^3Ag | 2 | 1.3044463 | 35.49579 | 286292.863 | 43.70 |
| ^3Ag | 3 | 1.3331147 | 36.27590 | 292584.864 | 93.51 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0831100 | 2.26154 | 18240.532 | 82.77 |
| ^1B3u | 2 | 0.5863544 | 15.95552 | 128689.924 | 15.28 |
| ^1B3u | 3 | 1.0287300 | 27.99317 | 225780.142 | 0.58 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0549703 | 1.49582 | 12064.577 | 96.53 |
| ^3B3u | 2 | 0.5097124 | 13.86998 | 111868.942 | 30.38 |
| ^3B3u | 3 | 0.9864657 | 26.84310 | 216504.200 | 1.61 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0831100 | 2.26154 | 18240.532 | 82.77 |
| ^1B2u | 2 | 0.5863544 | 15.95552 | 128689.924 | 15.28 |
| ^1B2u | 3 | 1.0287300 | 27.99317 | 225780.142 | 0.58 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0549703 | 1.49582 | 12064.577 | 96.53 |
| ^3B2u | 2 | 0.5097124 | 13.86998 | 111868.942 | 30.38 |
| ^3B2u | 3 | 0.9864657 | 26.84310 | 216504.200 | 1.61 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1755950 | 4.77818 | 38538.658 | 0.02 |
| ^1B1g | 2 | 0.5846444 | 15.90898 | 128314.616 | 0.04 |
| ^1B1g | 3 | 1.4580289 | 39.67498 | 320000.347 | 91.13 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1682099 | 4.57722 | 36917.800 | 0.06 |
| ^3B1g | 2 | 0.5003350 | 13.61481 | 109810.837 | 0.13 |
| ^3B1g | 3 | 1.4038941 | 38.20190 | 308119.129 | 97.03 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4847729 | 13.19134 | 106395.351 | 89.01 |
| ^1B1u | 2 | 0.5682104 | 15.46179 | 124707.757 | 0.04 |
| ^1B1u | 3 | 0.6364483 | 17.31864 | 139684.246 | 8.24 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1159386 | 3.15485 | 25445.588 | 99.56 |
| ^3B1u | 2 | 0.1921475 | 5.22860 | 42171.498 | 0.79 |
| ^3B1u | 3 | 0.9563821 | 26.02448 | 209901.617 | 93.79 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1239183 | 3.37199 | 27196.928 | 71.67 |
| ^1B2g | 2 | 0.5425988 | 14.76486 | 119086.672 | 26.47 |
| ^1B2g | 3 | 1.0179405 | 27.69957 | 223412.115 | 0.59 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1163221 | 3.16529 | 25529.751 | 93.43 |
| ^3B2g | 2 | 0.4515971 | 12.28858 | 99114.102 | 49.35 |
| ^3B2g | 3 | 1.0338006 | 28.13115 | 226893.003 | 2.02 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1239183 | 3.37199 | 27196.928 | 71.67 |
| ^1B3g | 2 | 0.5425988 | 14.76486 | 119086.672 | 26.47 |
| ^1B3g | 3 | 1.0179405 | 27.69957 | 223412.115 | 0.59 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1163221 | 3.16529 | 25529.751 | 93.43 |
| ^3B3g | 2 | 0.4515971 | 12.28858 | 99114.102 | 49.35 |
| ^3B3g | 3 | 1.0338006 | 28.13115 | 226893.003 | 2.02 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1886437 | 5.13326 | 41402.505 | 0.02 |
| ^1Au | 2 | 0.5682092 | 15.46176 | 124707.513 | 0.04 |
| ^1Au | 3 | 1.3975852 | 38.03023 | 306734.490 | 93.86 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1905948 | 5.18635 | 41830.733 | 0.07 |
| ^3Au | 2 | 0.4784284 | 13.01870 | 105002.906 | 0.13 |
| ^3Au | 3 | 1.3526198 | 36.80666 | 296865.731 | 98.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9252361013
2 ^1Ag -198.9203223899
3 ^1Ag -198.5175301235
1 ^3Ag -198.2534404190
2 ^3Ag -197.7963861761
3 ^3Ag -197.7677177078
1 ^1B3u -199.0177224716
2 ^1B3u -198.5144780081
3 ^1B3u -198.0721024200
1 ^3B3u -199.0458621906
2 ^3B3u -198.5911200432
3 ^3B3u -198.1143667227
1 ^1B2u -199.0177224716
2 ^1B2u -198.5144780081
3 ^1B2u -198.0721024200
1 ^3B2u -199.0458621906
2 ^3B2u -198.5911200432
3 ^3B2u -198.1143667227
1 ^1B1g -198.9252374034
2 ^1B1g -198.5161880351
3 ^1B1g -197.6428035751
1 ^3B1g -198.9326225759
2 ^3B1g -198.6004974596
3 ^3B1g -197.6969383885
1 ^1B1u -198.6160595592
2 ^1B1u -198.5326220948
3 ^1B1u -198.4643841887
1 ^3B1u -198.9848938189
2 ^3B1u -198.9086849643
3 ^3B1u -198.1444503038
1 ^1B2g -198.9769141268
2 ^1B2g -198.5582336428
3 ^1B2g -198.0828919444
1 ^3B2g -198.9845103450
2 ^3B2g -198.6492353706
3 ^3B2g -198.0670318522
1 ^1B3g -198.9769141268
2 ^1B3g -198.5582336428
3 ^1B3g -198.0828919444
1 ^3B3g -198.9845103450
2 ^3B3g -198.6492353706
3 ^3B3g -198.0670318522
1 ^1Au -198.9121887544
2 ^1Au -198.5326232095
3 ^1Au -197.7032472696
1 ^3Au -198.9102376074
2 ^3Au -198.6224040030
3 ^3Au -197.7482126450
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2102.693 384.763
Date and time (Linux) : Wed Oct 9 09:59:50 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 35 minutes 3 seconds
Total wall time used in DALTON: 6 minutes 25 seconds
Date and time (Linux) : Wed Oct 9 09:59:50 2019
Host name : nazare070.cluster
Reference in New Issue Copy Permalink