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BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-26.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 10:02:27 2019
Host name : nazare073.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.600
*******************************************************************
*********** 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 1.30000000 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 1.3000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000
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: 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.981920 0.000000 1.000000 0.000000
IC 17.981920 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28104.84 MHz ( 0.937477 cm-1)
@ Nuclear repulsion energy : 31.153846153846 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: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.386051 -1.806110 -0.790261
Huckel EHT eigenvalues for symmetry : 2
-0.804982
Huckel EHT eigenvalues for symmetry : 3
-0.804982
Huckel EHT eigenvalues for symmetry : 5
-26.386099 -1.446408 -0.555470
Huckel EHT eigenvalues for symmetry : 6
-0.655018
Huckel EHT eigenvalues for symmetry : 7
-0.655018
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:02:27 2019
Host name : nazare073.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
-Implicit frozen core calculation
-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 -198.586928028 1.83D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.004058
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.683758730 3.32D-01 -9.68D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998974
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.688660504 8.71D-02 -4.90D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001299
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.689164446 2.81D-02 -5.04D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000438
@ MULPOP F _1 0.00; F _2 0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.689209685 4.05D-03 -4.52D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000647
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.689210577 2.46D-04 -8.92D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000623
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.689210580 1.94D-05 -3.41D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000624
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.689210580 2.01D-06 -2.38D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000624
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.689210580 2.77D-07 -2.27D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.689210580239 2.77D-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 -26.42949478 -1.78755400 -0.75858530 1.48878937 1.74081462
3.44984920 3.86695534 7.50626336
2 B3u -0.81485462 1.31484614 3.62933690
3 B2u -0.81485462 1.31484614 3.62933690
4 B1g 3.86695534
5 B1u -26.42922312 -1.48994290 0.12595828 1.33576298 2.16956276
3.93341884 5.08463434 8.00253652
6 B2g -0.65574245 1.49618030 4.21105767
7 B3g -0.65574245 1.49618030 4.21105767
8 Au 3.93341884
E(LUMO) : 0.12595828 au (symmetry 5)
- E(HOMO) : -0.65574245 au (symmetry 7)
------------------------------------------
gap : 0.78170073 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.023 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.689210580239
@ Nuclear repulsion: 31.153846153846
@ Electronic energy: -229.843056734085
@ Final gradient norm: 0.000000276756
Date and time (Linux) : Wed Oct 9 10:02:27 2019
Host name : nazare073.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 0.7074 -0.0025 0.0057 -0.3057 0.2190 0.0469 0.0000
2 F :s 0.0020 0.6590 0.1907 -1.3584 0.9766 0.3315 0.0000
3 F :s -0.0003 -0.0290 0.0529 1.7860 -1.0619 -0.1551 -0.0000
4 F :pz -0.0011 -0.1079 0.6466 -0.5349 -0.8657 -0.2073 -0.0000
5 F :pz 0.0008 0.0155 -0.0066 0.6896 0.9582 0.1535 0.0000
6 F :dxx -0.0004 -0.0024 0.0038 -0.0802 0.0311 0.1560 -0.3529
7 F :dyy -0.0004 -0.0024 0.0038 -0.0802 0.0311 0.1560 0.3529
8 F :dzz -0.0006 0.0090 -0.0201 -0.0745 0.1198 -0.4181 -0.0000
Orbital 8
1 F :s 0.3797
2 F :s 2.8176
3 F :s -0.8660
4 F :pz 0.0514
5 F :pz -0.0462
6 F :dxx -0.5892
7 F :dyy -0.5892
8 F :dzz -0.5248
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6801 -0.9510 -0.0319
2 F :px -0.0123 1.0773 0.0839
3 F :dxz -0.0124 -0.0117 0.6954
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6801 -0.9510 -0.0319
2 F :py -0.0123 1.0773 0.0839
3 F :dyz -0.0124 -0.0117 0.6954
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7057
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7075 0.0021 -0.0019 -0.0696 0.5114 -0.0000 -0.2212
2 F :s 0.0022 0.7327 -0.2402 -0.4306 1.9903 -0.0000 -0.7699
3 F :s -0.0014 0.0217 -0.1887 0.0797 -3.3380 0.0000 1.5034
4 F :pz -0.0008 0.0925 0.7279 -0.8740 -0.2520 0.0000 0.0705
5 F :pz 0.0013 -0.0225 0.2563 1.4870 1.1962 -0.0000 -0.7635
6 F :dxx -0.0003 0.0001 -0.0014 -0.0185 0.0793 0.3542 -0.2612
7 F :dyy -0.0003 0.0001 -0.0014 -0.0185 0.0793 -0.3542 -0.2612
8 F :dzz -0.0006 -0.0034 0.0078 -0.0263 0.1454 -0.0000 0.4354
Orbital 8
1 F :s 0.3028
2 F :s 2.6051
3 F :s -0.1251
4 F :pz 0.0472
5 F :pz -0.3979
6 F :dxx -0.6172
7 F :dyy -0.6172
8 F :dzz -0.5661
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7462 -0.9184 0.0908
2 F :px 0.0075 1.3359 -0.1909
3 F :dxz -0.0003 0.0313 0.7254
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7462 -0.9184 0.0908
2 F :py 0.0075 1.3359 -0.1909
3 F :dyz -0.0003 0.0313 0.7254
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7085
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 10:02:27 2019
Host name : nazare073.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4295
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4292
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster MP2 energy : -199.0839960903820440
Iter. 1: Coupled cluster CC2 energy : -199.0840183017612048
Iter. 2: Coupled cluster CC2 energy : -199.0882511226933218
Iter. 3: Coupled cluster CC2 energy : -199.0888689569787289
Iter. 4: Coupled cluster CC2 energy : -199.0888631053179552
Iter. 5: Coupled cluster CC2 energy : -199.0888636884090488
Iter. 6: Coupled cluster CC2 energy : -199.0888644513488828
Iter. 7: Coupled cluster CC2 energy : -199.0888645376693944
Iter. 8: Coupled cluster CC2 energy : -199.0888644983824918
Iter. 9: Coupled cluster CC2 energy : -199.0888644981172320
CC2 energy converged to within 0.10D-07 is -199.088864498117
Final 2-norm of the CC vector function: 1.88265442D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6892105802
Total MP2 energy: -199.0839960904
Total CC2 energy: -199.0888644981
+--------------------------------------------+
! 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: 1541
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.619
Start vector guessed from diagonal
... selected element no.415
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0292905490 28.0084205929
2 1.5353177892 41.7781222469
3 1.5497854146 42.1718063605
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.059573949101605
@@ 1 2 -197.553546708893890
@@ 1 3 -197.539079083486428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2712 %
Double Excitation Contribution : 7.7288 %
||T1||/||T2|| : 3.4552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.955028 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.138856 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.168256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.192116
Printed all double excitations greater than 0.055601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.7781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6427 %
Double Excitation Contribution : 4.3573 %
||T1||/||T2|| : 4.6851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.676936 |
| 3 3 | 1 1 | 13 | | 0.676936 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.064431 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.064431 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.045571 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.045571 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.094522 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.094522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195594
Printed all double excitations greater than 0.041748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.1718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8857 %
Double Excitation Contribution : 28.1143 %
||T1||/||T2|| : 1.5990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.459380 |
| 3 3 | 1 1 | 13 | | 0.459380 |
| 6 6 | 1 1 | 21 | | -0.378601 |
| 7 7 | 1 1 | 23 | | -0.378601 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.320248 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.320248 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.128830 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.128830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.169571
Printed all double excitations greater than 0.106046
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9300099471 25.3068579893
2 1.3860712822 37.7169182011
3 1.4681430738 39.9502052556
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.158854551030458
@@ 1 2 -197.702793215962600
@@ 1 3 -197.620721424344481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9568 %
Double Excitation Contribution (+/-): 0.2174 % / 0.8257 %
||T1||/||T2|| : 9.7397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.986152 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.046675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7293 %
Double Excitation Contribution (+/-): 0.0955 % / 0.1752 %
||T1||/||T2|| : 19.1941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.551304 |
| 3 3 | 1 1 | 13 | | 0.551304 |
| 6 6 | 1 1 | 21 | | 0.419551 |
| 7 7 | 1 1 | 23 | | 0.419551 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.014209 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.014209 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.019393 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.019393 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.011218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199729
Printed all double excitations greater than 0.010406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5400 %
Double Excitation Contribution (+/-): 0.1485 % / 0.3115 %
||T1||/||T2|| : 14.7110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.597809 |
| 3 3 | 1 1 | 13 | | 0.597809 |
| 6 6 | 1 1 | 21 | | -0.374414 |
| 7 7 | 1 1 | 23 | | 0.374414 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.022131 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.022131 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.025535 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.025535 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.016832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9988
Printed all single excitations greater than 0.199540
Printed all double excitations greater than 0.013564
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.791
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1971476653 5.3646608672
2 1.3935439852 37.9202607959
3 1.6265253868 44.2600072282
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.891716832795083
@@ 2 2 -197.695320512875497
@@ 2 3 -197.462339111288884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2020 %
Double Excitation Contribution : 3.7980 %
||T1||/||T2|| : 5.0329
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 | 13 | | 0.976611 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.045481 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.043385 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.137408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.9203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3279 %
Double Excitation Contribution : 5.6721 %
||T1||/||T2|| : 4.0780
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 | 14 | | 0.963900 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.047688 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.053019 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.114009 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.099919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194245
Printed all double excitations greater than 0.047632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0672 %
Double Excitation Contribution : 2.9328 %
||T1||/||T2|| : 5.7530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.984040 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.048073 |
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.104687 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.060478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197045
Printed all double excitations greater than 0.034251
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1454657712 3.9583249889
2 1.3637243716 37.1088278310
3 1.6034530579 43.6321772214
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.943398726939677
@@ 2 2 -197.725140126558529
@@ 2 3 -197.485411440207372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9701 %
Double Excitation Contribution (+/-): 0.2328 % / 0.7971 %
||T1||/||T2|| : 9.8030
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 | 13 | | 0.989498 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.021429 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027054 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.021374 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.057852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.1088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2151 %
Double Excitation Contribution (+/-): 0.5922 % / 1.1928 %
||T1||/||T2|| : 7.4178
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 | 14 | | 0.966483 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.052461 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.051676 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.043502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.6322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0510 %
Double Excitation Contribution (+/-): 0.2460 % / 0.7030 %
||T1||/||T2|| : 10.2161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.971993 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | 0.022514 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.019895 |
| 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | -0.044676 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | 0.027206 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.019674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019484
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.816
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1971476653 5.3646608672
2 1.3935439852 37.9202607959
3 1.6265253868 44.2600072282
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.891716832795083
@@ 3 2 -197.695320512875497
@@ 3 3 -197.462339111288884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2020 %
Double Excitation Contribution : 3.7980 %
||T1||/||T2|| : 5.0329
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 | 14 | | 0.976611 |
+-----------------------------------------------------------------------------+
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.043385 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.137408 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.045481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.9203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3279 %
Double Excitation Contribution : 5.6721 %
||T1||/||T2|| : 4.0780
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 | 15 | | 0.963900 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.047688 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.114009 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.053019 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.099919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194245
Printed all double excitations greater than 0.047632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0672 %
Double Excitation Contribution : 2.9328 %
||T1||/||T2|| : 5.7530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.984040 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.104687 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.048073 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.060478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197045
Printed all double excitations greater than 0.034251
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1454657712 3.9583249889
2 1.3637243716 37.1088278310
3 1.6034530579 43.6321772214
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.943398726939677
@@ 3 2 -197.725140126558529
@@ 3 3 -197.485411440207344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9701 %
Double Excitation Contribution (+/-): 0.2328 % / 0.7971 %
||T1||/||T2|| : 9.8030
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 | 14 | | 0.989498 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.021429 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.021374 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.057852 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.1088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2151 %
Double Excitation Contribution (+/-): 0.5922 % / 1.1928 %
||T1||/||T2|| : 7.4178
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 | 15 | | 0.966483 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.052461 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.051676 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.043502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.6322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0510 %
Double Excitation Contribution (+/-): 0.2460 % / 0.7030 %
||T1||/||T2|| : 10.2161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.971993 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | 0.022514 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | 0.019895 |
| 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | -0.044676 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | 0.027206 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.019674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019484
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.271
Start vector guessed from diagonal
... selected element no.736
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.5239343577 41.4683633184
2 1.5353175478 41.7781156778
3 1.5523486545 42.2415556652
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.564930140406886
@@ 4 2 -197.553546950306156
@@ 4 3 -197.536515843626944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 41.4684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3471 %
Double Excitation Contribution : 2.6529 %
||T1||/||T2|| : 6.0576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.658850 |
| 3 2 | 1 1 | 3 | | 0.658724 |
| 6 7 | 1 1 | 10 | | -0.229627 |
| 7 6 | 1 1 | 8 | | 0.229634 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.080275 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.080295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197329
Printed all double excitations greater than 0.032575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.7781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4908 %
Double Excitation Contribution : 5.5092 %
||T1||/||T2|| : 4.1414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.672862 |
| 3 2 | 1 1 | 3 | | 0.672829 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.128089 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.093954 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.093950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.194413
Printed all double excitations greater than 0.046943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.8353 %
Double Excitation Contribution : 73.1647 %
||T1||/||T2|| : 0.6056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.122117 |
| 3 2 | 1 1 | 3 | | -0.122112 |
| 6 7 | 1 1 | 10 | | 0.345212 |
| 7 6 | 1 1 | 8 | | 0.345238 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.842272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.103606
Printed all double excitations greater than 0.171073
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4681430104 39.9502035299
2 1.5230504135 41.4443099728
3 1.5528976185 42.2564937363
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.620721487764087
@@ 4 2 -197.565814084620058
@@ 4 3 -197.535966879597709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5400 %
Double Excitation Contribution (+/-): 0.1485 % / 0.3115 %
||T1||/||T2|| : 14.7110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.597808 |
| 3 2 | 1 1 | 3 | | 0.597808 |
| 6 7 | 1 1 | 10 | | 0.374416 |
| 7 6 | 1 1 | 8 | | 0.374414 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.022131 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.022132 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.025536 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.025535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.199540
Printed all double excitations greater than 0.013564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.4443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3219 %
Double Excitation Contribution (+/-): 0.3498 % / 1.3283 %
||T1||/||T2|| : 7.6544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.652938 |
| 3 2 | 1 1 | 3 | | 0.652991 |
| 6 7 | 1 1 | 10 | | -0.255507 |
| 7 6 | 1 1 | 8 | | 0.255356 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.033933 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.033912 |
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.081568 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.038144 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.038122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.2947 %
Double Excitation Contribution (+/-): 1.0770 % / 37.6283 %
||T1||/||T2|| : 1.2584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.298423 |
| 3 2 | 1 1 | 3 | | -0.298484 |
| 6 7 | 1 1 | 10 | | -0.465997 |
| 7 6 | 1 1 | 8 | | 0.466108 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.601223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.156582
Printed all double excitations greater than 0.124427
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
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.714
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6219279002 16.9235190442
2 1.2788570230 34.7994698035
3 1.3909349485 37.8492652956
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.466936597880220
@@ 5 2 -197.810007475080141
@@ 5 3 -197.697929549582710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1722 %
Double Excitation Contribution : 2.8278 %
||T1||/||T2|| : 5.8620
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 | | 0.956658 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.042881 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.099228 |
| 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.040003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197152
Printed all double excitations greater than 0.033632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5368 %
Double Excitation Contribution : 10.4632 %
||T1||/||T2|| : 2.9253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.903312 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.224384 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.115360 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.115360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.189248
Printed all double excitations greater than 0.064694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8945 %
Double Excitation Contribution : 4.1055 %
||T1||/||T2|| : 4.8330
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 | 22 | | 0.691165 |
| 3 7 | 1 1 | 24 | | -0.691165 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.087891 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | -0.087891 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.060331 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.060331 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.047213 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.047213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.195851
Printed all double excitations greater than 0.040524
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
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.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2975621922 8.0970791396
2 1.1792658814 32.0894569837
3 1.2908437668 35.1256456931
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.791302305868896
@@ 5 2 -197.909598616747246
@@ 5 3 -197.798020731330780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6045 %
Double Excitation Contribution (+/-): 0.1036 % / 0.2918 %
||T1||/||T2|| : 15.8705
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 | | 0.991262 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.014159 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199604
Printed all double excitations greater than 0.012577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.0895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9495 %
Double Excitation Contribution (+/-): 0.2044 % / 0.8460 %
||T1||/||T2|| : 9.7055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.956716 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.047678 |
| 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | 0.023954 |
| 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | 0.023954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.020498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0315 %
Double Excitation Contribution (+/-): 0.3850 % / 0.5835 %
||T1||/||T2|| : 10.1121
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 | 22 | | -0.656139 |
| 3 7 | 1 1 | 24 | | -0.656139 |
| 5 1 | 1 1 | 1 | | 0.222589 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.035157 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.035157 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.021222 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.021222 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | 0.028775 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | 0.028775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019682
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.146
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3408866868 9.2759986064
2 1.5240907779 41.4726197294
3 1.5666485965 42.6306768820
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.747977811322670
@@ 6 2 -197.564773720177186
@@ 6 3 -197.522215901594762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8276 %
Double Excitation Contribution : 5.1724 %
||T1||/||T2|| : 4.2817
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 | 5 | | 0.969940 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.172233 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056669 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.049109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.194759
Printed all double excitations greater than 0.045486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.4726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7739 %
Double Excitation Contribution : 8.2261 %
||T1||/||T2|| : 3.3401
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 | 14 | | 0.488959 |
| 1 6 | 2 1 | 15 | | 0.214294 |
| 5 2 | 2 1 | 6 | | 0.794835 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.243945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.191597
Printed all double excitations greater than 0.057362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6508 %
Double Excitation Contribution : 11.3492 %
||T1||/||T2|| : 2.7949
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 | 14 | | 0.776461 |
| 5 2 | 2 1 | 6 | | -0.519017 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.086491 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.206019 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.162964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.188309
Printed all double excitations greater than 0.067377
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3020699700 8.2197420131
2 1.4733997081 40.0932455520
3 1.5609454225 42.4754856220
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.786794528077110
@@ 6 2 -197.615464790014215
@@ 6 3 -197.527919075632440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7749 %
Double Excitation Contribution (+/-): 0.2310 % / 0.9941 %
||T1||/||T2|| : 8.9791
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 | 5 | | 0.988754 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.069972 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.028219 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024216 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.0932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8173 %
Double Excitation Contribution (+/-): 0.1535 % / 1.0293 %
||T1||/||T2|| : 9.1406
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 | 14 | | 0.692018 |
| 5 2 | 2 1 | 6 | | 0.689139 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.076941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3899 %
Double Excitation Contribution (+/-): 1.6635 % / 2.9466 %
||T1||/||T2|| : 4.5488
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 | 14 | | 0.697717 |
| 5 2 | 2 1 | 6 | | -0.667657 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.060111 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.088370 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.100007 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | (-) 119 | 0.083705 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.067394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195335
Printed all double excitations greater than 0.042943
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.147
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3408866868 9.2759986064
2 1.5240907779 41.4726197294
3 1.5666485965 42.6306768820
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.747977811322670
@@ 7 2 -197.564773720177186
@@ 7 3 -197.522215901594762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8276 %
Double Excitation Contribution : 5.1724 %
||T1||/||T2|| : 4.2817
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 | 6 | | 0.969940 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.172233 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056669 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.049109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.194759
Printed all double excitations greater than 0.045486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.4726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7739 %
Double Excitation Contribution : 8.2261 %
||T1||/||T2|| : 3.3401
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 | 15 | | 0.488959 |
| 1 7 | 2 1 | 16 | | 0.214294 |
| 5 3 | 2 1 | 7 | | 0.794835 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.243945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.191597
Printed all double excitations greater than 0.057362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6508 %
Double Excitation Contribution : 11.3492 %
||T1||/||T2|| : 2.7949
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 | 15 | | 0.776461 |
| 5 3 | 2 1 | 7 | | -0.519017 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.162964 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.086491 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.206019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.188309
Printed all double excitations greater than 0.067377
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3020699700 8.2197420131
2 1.4733997081 40.0932455520
3 1.5609454225 42.4754856220
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.786794528077110
@@ 7 2 -197.615464790014215
@@ 7 3 -197.527919075632468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7749 %
Double Excitation Contribution (+/-): 0.2310 % / 0.9941 %
||T1||/||T2|| : 8.9791
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 | 6 | | 0.988754 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.069972 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.028219 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022468 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.0932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8173 %
Double Excitation Contribution (+/-): 0.1535 % / 1.0293 %
||T1||/||T2|| : 9.1406
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 | 15 | | 0.692018 |
| 5 3 | 2 1 | 7 | | 0.689139 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.076941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3899 %
Double Excitation Contribution (+/-): 1.6635 % / 2.9466 %
||T1||/||T2|| : 4.5488
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 | 15 | | 0.697717 |
| 5 3 | 2 1 | 7 | | -0.667657 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.083705 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.060111 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.088370 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.100007 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.067394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195335
Printed all double excitations greater than 0.042943
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.376
Start vector guessed from diagonal
... selected element no.755
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3836102505 37.6499501222
2 1.3909368373 37.8493166910
3 1.7073789479 46.4601445420
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.705254247653727
@@ 8 2 -197.697927660836228
@@ 8 3 -197.381485550265324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1571 %
Double Excitation Contribution : 3.8429 %
||T1||/||T2|| : 5.0022
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 | 10 | | -0.691072 |
| 3 6 | 1 1 | 8 | | 0.691130 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.058174 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.086099 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.086091 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.058178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196119
Printed all double excitations greater than 0.039207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8948 %
Double Excitation Contribution : 4.1052 %
||T1||/||T2|| : 4.8332
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 | 10 | | 0.691159 |
| 3 6 | 1 1 | 8 | | 0.691173 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.060330 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.087880 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.087877 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.060330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195852
Printed all double excitations greater than 0.040522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.4774 %
Double Excitation Contribution : 44.5226 %
||T1||/||T2|| : 1.1163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 5 | | 0.526560 |
| 7 2 | 1 1 | 3 | | -0.526552 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.453232 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.453239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.148966
Printed all double excitations greater than 0.133451
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3450469404 36.6005890763
2 1.3840081429 37.6607773262
3 1.6883416833 45.9421142222
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.743817557694086
@@ 8 2 -197.704856355217743
@@ 8 3 -197.400522814808198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.6006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6882 %
Double Excitation Contribution (+/-): 0.5221 % / 0.7897 %
||T1||/||T2|| : 8.6737
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 | 10 | | 0.693309 |
| 3 6 | 1 1 | 8 | | 0.693310 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.023934 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.024921 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.039534 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.039535 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.023935 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.024922 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.036549 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.036549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3404 %
Double Excitation Contribution (+/-): 0.6570 % / 1.0027 %
||T1||/||T2|| : 7.6977
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 | 10 | | -0.698878 |
| 3 6 | 1 1 | 8 | | 0.698880 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.028055 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.029404 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.043531 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.043531 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.028056 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.029404 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.040350 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.040350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198333
Printed all double excitations greater than 0.025765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2717 %
Double Excitation Contribution (+/-): 1.1832 % / 5.5452 %
||T1||/||T2|| : 3.7232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 5 | | 0.680419 |
| 7 2 | 1 1 | 3 | | 0.680507 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.053019 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.058082 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.053026 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.058089 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.139576 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.139559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.193155
Printed all double excitations greater than 0.051878
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -199.0888644981172320
Iter. 1: Coupled cluster CCSD energy : -199.0828727006137626
Iter. 2: Coupled cluster CCSD energy : -199.0905200444093452
Iter. 3: Coupled cluster CCSD energy : -199.0917629517699083
Iter. 4: Coupled cluster CCSD energy : -199.0919724327406470
Iter. 5: Coupled cluster CCSD energy : -199.0919955898511944
Iter. 6: Coupled cluster CCSD energy : -199.0919617047637189
Iter. 7: Coupled cluster CCSD energy : -199.0919653929967978
Iter. 8: Coupled cluster CCSD energy : -199.0919637679553773
Iter. 9: Coupled cluster CCSD energy : -199.0919636712604301
Iter. 10: Coupled cluster CCSD energy : -199.0919635884048091
Iter. 11: Coupled cluster CCSD energy : -199.0919635889678432
CCSD energy converged to within 0.10D-07 is -199.091963588968
Final 2-norm of the CC vector function: 8.05199045D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6892105802
Total RSTAR energy: -199.0888644981
Total CCSD energy: -199.0919635890
+--------------------------------------------+
! 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: 1541
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 0.5035717291 13.7028837967
2 0.5112072898 13.9106579738
3 0.9206000170 25.0508007652
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.588391859907887
@@ 1 2 -198.580756299164591
@@ 1 3 -198.171363572008744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0903 %
Double Excitation Contribution : 99.9097 %
||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 2 | 1 1 | 11 | | -0.008000 |
| 3 3 | 1 1 | 13 | | 0.008000 |
| 6 6 | 1 1 | 21 | | 0.017991 |
| 6 6 | 2 1 | 22 | | 0.007314 |
| 7 7 | 1 1 | 23 | | -0.017991 |
| 7 7 | 2 1 | 24 | | -0.007314 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.617902 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.617902 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.322053 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.322053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.006010
Printed all double excitations greater than 0.199910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4858 %
Double Excitation Contribution : 99.5142 %
||T1||/||T2|| : 0.0699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.062143 |
| 6 6 | 1 1 | 21 | | 0.018093 |
| 7 7 | 1 1 | 23 | | 0.018093 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.608623 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.608623 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.334884 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.334884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.013940
Printed all double excitations greater than 0.199514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.4587 %
Double Excitation Contribution : 38.5413 %
||T1||/||T2|| : 1.2628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.776653 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.522472 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.172312 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.172312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.156791
Printed all double excitations greater than 0.124163
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
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 0.9207377103 25.0545475904
2 1.3760689869 37.4447419031
3 1.4594197933 39.7128327201
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.171225878711510
@@ 1 2 -197.715894602025259
@@ 1 3 -197.632543795632643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5539 %
Double Excitation Contribution (+/-): 0.1520 % / 1.2941 %
||T1||/||T2|| : 8.2554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.983899 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.067032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.4447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4611 %
Double Excitation Contribution (+/-): 0.0920 % / 0.4469 %
||T1||/||T2|| : 13.5851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.542661 |
| 3 3 | 1 1 | 13 | | 0.542661 |
| 6 6 | 1 1 | 21 | | 0.429380 |
| 7 7 | 1 1 | 23 | | 0.429380 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.023682 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.023682 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.023767 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.023767 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.014944 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.014944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3349 %
Double Excitation Contribution (+/-): 0.0827 % / 0.5824 %
||T1||/||T2|| : 12.2208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.573451 |
| 3 3 | 1 1 | 13 | | 0.573451 |
| 6 6 | 1 1 | 21 | | -0.409501 |
| 7 7 | 1 1 | 23 | | 0.409501 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.026365 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.026365 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.027574 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.027574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.016311
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.1923334485 5.2336593622
2 0.9801702156 26.6717883270
3 1.3888197536 37.7917079133
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.899630140517502
@@ 2 2 -198.111793373399109
@@ 2 3 -197.703143835377517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7870 %
Double Excitation Contribution : 6.2130 %
||T1||/||T2|| : 3.8853
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 | 13 | | 0.964214 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.205583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.193687
Printed all double excitations greater than 0.049852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9492 %
Double Excitation Contribution : 95.0508 %
||T1||/||T2|| : 0.2282
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 | 6 | | -0.075623 |
| 5 6 | 1 1 | 13 | | 0.194408 |
| 5 6 | 2 1 | 14 | | -0.060435 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.236472 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.927261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.044494
Printed all double excitations greater than 0.194988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.5055 %
Double Excitation Contribution : 30.4945 %
||T1||/||T2|| : 1.5097
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 | 14 | | 0.821131 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.125553 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.407889 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | 0.224077 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.111411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.166740
Printed all double excitations greater than 0.110444
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.1426321518 3.8812182821
2 0.9263177424 25.2063879895
3 1.3221236652 35.9768150282
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.949331437212834
@@ 2 2 -198.165645846547307
@@ 2 3 -197.769839923719076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6547 %
Double Excitation Contribution (+/-): 0.1478 % / 1.1975 %
||T1||/||T2|| : 8.5634
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 | 13 | | 0.987658 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029540 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.081166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2867 %
Double Excitation Contribution (+/-): 1.6481 % / 87.0652 %
||T1||/||T2|| : 0.3567
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 | 6 | | -0.153321 |
| 5 6 | 1 1 | 13 | | 0.268048 |
| 5 6 | 2 1 | 14 | | -0.097751 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.896608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.067191
Printed all double excitations greater than 0.188375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3681 %
Double Excitation Contribution (+/-): 0.7219 % / 84.9099 %
||T1||/||T2|| : 0.4096
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 | 6 | | 0.095026 |
| 5 6 | 1 1 | 13 | | -0.120595 |
| 5 6 | 2 1 | 14 | | -0.322832 |
| 5 6 | 3 1 | 15 | | -0.085204 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.845385 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | 0.294131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.075811
Printed all double excitations greater than 0.185075
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.1923334485 5.2336593622
2 0.9801702156 26.6717883270
3 1.3888197536 37.7917079133
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.899630140517502
@@ 3 2 -198.111793373399138
@@ 3 3 -197.703143835377546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7870 %
Double Excitation Contribution : 6.2130 %
||T1||/||T2|| : 3.8853
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 | 14 | | 0.964214 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.205583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.193687
Printed all double excitations greater than 0.049852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9492 %
Double Excitation Contribution : 95.0508 %
||T1||/||T2|| : 0.2282
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 | 7 | | -0.075623 |
| 5 7 | 1 1 | 14 | | 0.194408 |
| 5 7 | 2 1 | 15 | | -0.060435 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.236472 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.927261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.044494
Printed all double excitations greater than 0.194988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.5055 %
Double Excitation Contribution : 30.4945 %
||T1||/||T2|| : 1.5097
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 | 15 | | 0.821131 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.407889 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.125553 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | 0.224077 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.111411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.166740
Printed all double excitations greater than 0.110444
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.1426321518 3.8812182821
2 0.9263177424 25.2063879895
3 1.3221236652 35.9768150282
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.949331437212834
@@ 3 2 -198.165645846547307
@@ 3 3 -197.769839923719076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6547 %
Double Excitation Contribution (+/-): 0.1478 % / 1.1975 %
||T1||/||T2|| : 8.5634
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 | 14 | | 0.987658 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.081166 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2867 %
Double Excitation Contribution (+/-): 1.6481 % / 87.0652 %
||T1||/||T2|| : 0.3567
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 | 7 | | -0.153321 |
| 5 7 | 1 1 | 14 | | 0.268048 |
| 5 7 | 2 1 | 15 | | -0.097751 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.896608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.067191
Printed all double excitations greater than 0.188375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3681 %
Double Excitation Contribution (+/-): 0.7219 % / 84.9099 %
||T1||/||T2|| : 0.4096
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 | 7 | | 0.095026 |
| 5 7 | 1 1 | 14 | | -0.120595 |
| 5 7 | 2 1 | 15 | | -0.322832 |
| 5 7 | 3 1 | 16 | | -0.085204 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.845385 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | 0.294131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.075811
Printed all double excitations greater than 0.185075
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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 0.5035712672 13.7028712298
2 1.0534043809 28.6645913370
3 1.5200363620 41.3622934607
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.588392321733153
@@ 4 2 -198.038559208072883
@@ 4 3 -197.571927226924259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0457 %
Double Excitation Contribution : 99.9543 %
||T1||/||T2|| : 0.0214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.005695 |
| 3 2 | 1 1 | 3 | | -0.005695 |
| 6 7 | 1 1 | 10 | | 0.012803 |
| 6 7 | 2 1 | 11 | | 0.005208 |
| 7 6 | 1 1 | 8 | | 0.012803 |
| 7 6 | 2 1 | 9 | | 0.005208 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.879832 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.458572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.004278
Printed all double excitations greater than 0.199954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2607 %
Double Excitation Contribution : 99.7393 %
||T1||/||T2|| : 0.0511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.030009 |
| 3 2 | 1 1 | 3 | | -0.030009 |
| 6 7 | 1 1 | 10 | | -0.018603 |
| 7 6 | 1 1 | 8 | | -0.018603 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.443303 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.867917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.010211
Printed all double excitations greater than 0.199739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6815 %
Double Excitation Contribution : 2.3185 %
||T1||/||T2|| : 6.4908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.602580 |
| 3 2 | 1 1 | 3 | | 0.602580 |
| 6 7 | 1 1 | 10 | | -0.353978 |
| 7 6 | 1 1 | 8 | | 0.353978 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.032458 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.032458 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.068828 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.068828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197668
Printed all double excitations greater than 0.030453
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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 0.4896309091 13.3235347896
2 0.9745702541 26.5194056226
3 1.4594197932 39.7128327177
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.602332679831676
@@ 4 2 -198.117393334915903
@@ 4 3 -197.632543795721432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1818 %
Double Excitation Contribution (+/-): 0.0489 % / 99.7693 %
||T1||/||T2|| : 0.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.009020 |
| 3 2 | 1 1 | 3 | | 0.009020 |
| 6 7 | 1 1 | 10 | | 0.026371 |
| 6 7 | 2 1 | 11 | | 0.010760 |
| 7 6 | 1 1 | 8 | | -0.026371 |
| 7 6 | 2 1 | 9 | | -0.010760 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.901978 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.409735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.008526
Printed all double excitations greater than 0.199818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8544 %
Double Excitation Contribution (+/-): 0.0717 % / 99.0740 %
||T1||/||T2|| : 0.0928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.055138 |
| 3 2 | 1 1 | 3 | | -0.055138 |
| 6 7 | 1 1 | 10 | | 0.031816 |
| 7 6 | 1 1 | 8 | | -0.031816 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.392985 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.888869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.018486
Printed all double excitations greater than 0.199144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3349 %
Double Excitation Contribution (+/-): 0.0827 % / 0.5824 %
||T1||/||T2|| : 12.2208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.573451 |
| 3 2 | 1 1 | 3 | | 0.573451 |
| 6 7 | 1 1 | 10 | | 0.409501 |
| 7 6 | 1 1 | 8 | | 0.409501 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.026365 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.026365 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.027574 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.027574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.016311
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
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 0.6195291891 16.8582467932
2 1.0236035309 27.8536689579
3 1.2709541686 34.5844221956
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.472434399894581
@@ 5 2 -198.068360058071846
@@ 5 3 -197.821009420345831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1840 %
Double Excitation Contribution : 4.8160 %
||T1||/||T2|| : 4.4457
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 | | 0.944664 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.060731 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.142210 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.059527 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.059527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.195125
Printed all double excitations greater than 0.043891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9169 %
Double Excitation Contribution : 90.0831 %
||T1||/||T2|| : 0.3318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.305675 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.641395 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.641395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.062982
Printed all double excitations greater than 0.189824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5979 %
Double Excitation Contribution : 28.4021 %
||T1||/||T2|| : 1.5877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.802400 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.357002 |
| 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | -0.144415 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.225887 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.225906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.169231
Printed all double excitations greater than 0.106587
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
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 0.2889170675 7.8618333296
2 0.5542401440 15.0816415040
3 1.1636553391 31.6646725189
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.803046521428286
@@ 5 2 -198.537723444929100
@@ 5 3 -197.928308249916427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5447 %
Double Excitation Contribution (+/-): 0.0947 % / 0.3606 %
||T1||/||T2|| : 14.7862
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 | | 0.990680 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.013615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4359 %
Double Excitation Contribution (+/-): 0.0474 % / 99.5167 %
||T1||/||T2|| : 0.0662
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 | 22 | | 0.024813 |
| 3 7 | 1 1 | 24 | | 0.024813 |
| 5 1 | 1 1 | 1 | | 0.028187 |
| 5 1 | 1 2 | 7 | | 0.038662 |
| 6 2 | 1 1 | 13 | | -0.016410 |
| 7 3 | 1 1 | 15 | | -0.016410 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700992 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.013204
Printed all double excitations greater than 0.199564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8895 %
Double Excitation Contribution (+/-): 0.1211 % / 1.9894 %
||T1||/||T2|| : 6.8105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.957494 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.105334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197878
Printed all double excitations greater than 0.029055
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.3191656175 8.6849382432
2 0.8624463867 23.4683599900
3 1.4072911166 38.2943392682
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.772797971510300
@@ 6 2 -198.229517202231222
@@ 6 3 -197.684672472400962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6048 %
Double Excitation Contribution : 12.3952 %
||T1||/||T2|| : 2.6585
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 | 5 | | 0.932211 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.316901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.187195
Printed all double excitations greater than 0.070414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5619 %
Double Excitation Contribution : 88.4381 %
||T1||/||T2|| : 0.3616
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 | 15 | | -0.082461 |
| 5 2 | 1 1 | 5 | | 0.322701 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.908869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.068006
Printed all double excitations greater than 0.188083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2669 %
Double Excitation Contribution : 96.7331 %
||T1||/||T2|| : 0.1838
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 | 15 | | -0.155381 |
| 5 2 | 1 1 | 5 | | 0.056160 |
| 5 2 | 2 1 | 6 | | 0.060305 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.659510 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.704363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.036149
Printed all double excitations greater than 0.196706
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.2927257751 7.9654735350
2 0.7859310186 21.3862709109
3 1.4297389597 38.9051761525
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.799237813847412
@@ 6 2 -198.306032570322770
@@ 6 3 -197.662224629262539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7445 %
Double Excitation Contribution (+/-): 0.1249 % / 2.1306 %
||T1||/||T2|| : 6.5830
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 | 5 | | 0.983473 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.126387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197732
Printed all double excitations greater than 0.030037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.3221 %
Double Excitation Contribution (+/-): 1.2617 % / 75.4162 %
||T1||/||T2|| : 0.5515
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 | 15 | | -0.163141 |
| 5 2 | 1 1 | 5 | | 0.440943 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.841278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.096586
Printed all double excitations greater than 0.175132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6988 %
Double Excitation Contribution (+/-): 0.7340 % / 78.5672 %
||T1||/||T2|| : 0.5109
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 | 14 | | 0.206146 |
| 1 6 | 2 1 | 15 | | -0.261473 |
| 5 2 | 2 1 | 6 | | 0.289416 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.551170 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | 0.664205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.090992
Printed all double excitations greater than 0.178102
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.3191656175 8.6849382432
2 0.8624463867 23.4683599900
3 1.4072911166 38.2943392682
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.772797971510300
@@ 7 2 -198.229517202231222
@@ 7 3 -197.684672472400990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6048 %
Double Excitation Contribution : 12.3952 %
||T1||/||T2|| : 2.6585
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 | 6 | | 0.932211 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.316901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.187195
Printed all double excitations greater than 0.070414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5619 %
Double Excitation Contribution : 88.4381 %
||T1||/||T2|| : 0.3616
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 | 16 | | -0.082461 |
| 5 3 | 1 1 | 6 | | 0.322701 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.908869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.068006
Printed all double excitations greater than 0.188083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2669 %
Double Excitation Contribution : 96.7331 %
||T1||/||T2|| : 0.1838
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 | 16 | | -0.155381 |
| 5 3 | 1 1 | 6 | | 0.056160 |
| 5 3 | 2 1 | 7 | | 0.060305 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.659510 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.704363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.036149
Printed all double excitations greater than 0.196706
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.2927257751 7.9654735350
2 0.7859310186 21.3862709109
3 1.4297389597 38.9051761525
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.799237813847412
@@ 7 2 -198.306032570322799
@@ 7 3 -197.662224629262539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7445 %
Double Excitation Contribution (+/-): 0.1249 % / 2.1306 %
||T1||/||T2|| : 6.5830
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 | 6 | | 0.983473 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.126387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197732
Printed all double excitations greater than 0.030037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.3221 %
Double Excitation Contribution (+/-): 1.2617 % / 75.4162 %
||T1||/||T2|| : 0.5515
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 | 16 | | -0.163141 |
| 5 3 | 1 1 | 6 | | 0.440943 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.841278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.096586
Printed all double excitations greater than 0.175132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6988 %
Double Excitation Contribution (+/-): 0.7340 % / 78.5672 %
||T1||/||T2|| : 0.5109
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 | 15 | | 0.206146 |
| 1 7 | 2 1 | 16 | | -0.261473 |
| 5 3 | 2 1 | 7 | | 0.289416 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.551170 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | 0.664205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.090992
Printed all double excitations greater than 0.178102
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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 0.5487751822 14.9329323266
2 1.0009492544 27.2372147375
3 1.3935748922 37.9211018173
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.543188406808810
@@ 8 2 -198.091014334519883
@@ 8 3 -197.698388696755700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0506 %
Double Excitation Contribution : 99.9494 %
||T1||/||T2|| : 0.0225
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 | 10 | | 0.012143 |
| 3 6 | 1 1 | 8 | | -0.012143 |
| 6 3 | 1 1 | 5 | | -0.008500 |
| 7 2 | 1 1 | 3 | | 0.008500 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.702614 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.702614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.004500
Printed all double excitations greater than 0.199949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2887 %
Double Excitation Contribution : 99.7113 %
||T1||/||T2|| : 0.0538
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 | 10 | | -0.032456 |
| 3 6 | 1 1 | 8 | | -0.032456 |
| 6 3 | 1 1 | 5 | | -0.018297 |
| 7 2 | 1 1 | 3 | | -0.018297 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.688004 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.688004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.010746
Printed all double excitations greater than 0.199711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6671 %
Double Excitation Contribution : 3.3329 %
||T1||/||T2|| : 5.3856
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 | 10 | | -0.687745 |
| 3 6 | 1 1 | 8 | | 0.687745 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.043396 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.080568 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.080567 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.043396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196639
Printed all double excitations greater than 0.036512
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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 0.5519040962 15.0180744086
2 0.9120537471 24.8182449321
3 1.3507232703 36.7550498685
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.540059492771547
@@ 8 2 -198.179909841881681
@@ 8 3 -197.741240318703859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2020 %
Double Excitation Contribution (+/-): 0.0477 % / 99.7503 %
||T1||/||T2|| : 0.0450
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 | 10 | | 0.024251 |
| 3 6 | 1 1 | 8 | | 0.024251 |
| 6 3 | 1 1 | 5 | | -0.016854 |
| 7 2 | 1 1 | 3 | | -0.016854 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701919 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.008988
Printed all double excitations greater than 0.199798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8934 %
Double Excitation Contribution (+/-): 0.0739 % / 99.0327 %
||T1||/||T2|| : 0.0949
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 | 10 | | 0.055872 |
| 3 6 | 1 1 | 8 | | -0.055872 |
| 6 3 | 1 1 | 5 | | 0.033632 |
| 7 2 | 1 1 | 3 | | -0.033632 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.685650 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.685650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.018904
Printed all double excitations greater than 0.199105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9733 %
Double Excitation Contribution (+/-): 0.2812 % / 0.7455 %
||T1||/||T2|| : 9.8185
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 | 10 | | 0.686506 |
| 3 6 | 1 1 | 8 | | 0.686506 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.037828 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.037828 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.027712 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.027712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020265
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -199.0919635889678432
Iter. 1: Coupled cluster CC3 energy : -199.1002267688971301
Iter. 2: Coupled cluster CC3 energy : -199.0997830078262325
Iter. 3: Coupled cluster CC3 energy : -199.1004505555815172
Iter. 4: Coupled cluster CC3 energy : -199.1005174014338479
Iter. 5: Coupled cluster CC3 energy : -199.1004896614385586
Iter. 6: Coupled cluster CC3 energy : -199.1004974465575401
Iter. 7: Coupled cluster CC3 energy : -199.1004965335333452
Iter. 8: Coupled cluster CC3 energy : -199.1004967731227282
Iter. 9: Coupled cluster CC3 energy : -199.1004966751740994
Iter. 10: Coupled cluster CC3 energy : -199.1004965974420884
Iter. 11: Coupled cluster CC3 energy : -199.1004966054015881
CC3 energy converged to within 0.10D-07 is -199.100496605402
Final 2-norm of the CC vector function: 3.16136501D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6892105802
Total RSTAR energy: -199.0919635890
Total CC3 energy: -199.1004966054
+--------------------------------------------+
! 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: 1541
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= 0.920600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3856400400 10.4937992944
2 0.3988056991 10.8520551025
3 0.8362565115 22.7556972322
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.714856565430097
@@ 1 2 -198.701690906331265
@@ 1 3 -198.264240093912321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0698 %
Double Excitation Contribution : 99.9302 %
||T1||/||T2|| : 0.0264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.006485 |
| 3 3 | 1 1 | 13 | | 0.006485 |
| 6 6 | 1 1 | 21 | | 0.015708 |
| 6 6 | 2 1 | 22 | | 0.007289 |
| 7 7 | 1 1 | 23 | | -0.015708 |
| 7 7 | 2 1 | 24 | | -0.007289 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.637472 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.637472 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.282272 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.282272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.005284
Printed all double excitations greater than 0.199930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3615 %
Double Excitation Contribution : 99.6385 %
||T1||/||T2|| : 0.0602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.053226 |
| 6 6 | 1 1 | 21 | | 0.015792 |
| 7 7 | 1 1 | 23 | | 0.015792 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.621896 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.621896 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.310159 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.310159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.012024
Printed all double excitations greater than 0.199638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8258 %
Double Excitation Contribution : 65.1742 %
||T1||/||T2|| : 0.7310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.581806 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.560579 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.353723 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.353723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.118027
Printed all double excitations greater than 0.161461
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= 0.836257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387677 10.549216
2 0.400677 10.902979
3 0.838463 22.815745
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= 0.838463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387625 10.547819
2 0.400630 10.901695
3 0.838422 22.814613
Converged root to diff. 0.000042 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.262074968794849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0702 %
Double Excitation Contribution : 99.9298 %
||T1||/||T2|| : 0.0265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.006516 |
| 3 3 | 1 1 | 13 | | 0.006516 |
| 6 6 | 1 1 | 21 | | 0.015752 |
| 6 6 | 2 1 | 22 | | 0.007283 |
| 7 7 | 1 1 | 23 | | -0.015752 |
| 7 7 | 2 1 | 24 | | -0.007283 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.636841 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.636841 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.283652 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.283652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.005297
Printed all double excitations greater than 0.199930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3619 %
Double Excitation Contribution : 99.6381 %
||T1||/||T2|| : 0.0603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.053237 |
| 6 6 | 1 1 | 21 | | 0.015833 |
| 7 7 | 1 1 | 23 | | 0.015833 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.621433 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.621433 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.311089 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.311089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.012032
Printed all double excitations greater than 0.199638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4460 %
Double Excitation Contribution : 64.5540 %
||T1||/||T2|| : 0.7410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.587017 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.563217 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.348070 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.348070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.119073
Printed all double excitations greater than 0.160691
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= 0.400630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397068 10.804761
2 0.409366 11.139422
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= 0.409366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396894 10.800030
2 0.409205 11.135038
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= 0.409205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396897 10.800115
2 0.409208 11.135117
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.691288579423258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0718 %
Double Excitation Contribution : 99.9282 %
||T1||/||T2|| : 0.0268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.006667 |
| 3 3 | 1 1 | 13 | | 0.006667 |
| 6 6 | 1 1 | 21 | | 0.015942 |
| 6 6 | 2 1 | 22 | | 0.007261 |
| 7 7 | 1 1 | 23 | | -0.015942 |
| 7 7 | 2 1 | 24 | | -0.007261 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.634149 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.634149 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.289468 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.289468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.005358
Printed all double excitations greater than 0.199928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3643 %
Double Excitation Contribution : 99.6357 %
||T1||/||T2|| : 0.0605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.053321 |
| 6 6 | 1 1 | 21 | | 0.016008 |
| 7 7 | 1 1 | 23 | | 0.016008 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.619461 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.619461 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.315019 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.315019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.012072
Printed all double excitations greater than 0.199635
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.396897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397141 10.806768
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397137 10.806639
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.703359904152734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0718 %
Double Excitation Contribution : 99.9282 %
||T1||/||T2|| : 0.0268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.006670 |
| 3 3 | 1 1 | 13 | | 0.006670 |
| 6 6 | 1 1 | 21 | | 0.015949 |
| 6 6 | 2 1 | 22 | | 0.007263 |
| 7 7 | 1 1 | 23 | | -0.015949 |
| 7 7 | 2 1 | 24 | | -0.007263 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.634124 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.634124 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.289514 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.289514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.005360
Printed all double excitations greater than 0.199928
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
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= 1.459420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9194429851 25.0193163257
2 1.3717249541 37.3265347567
3 1.4538980731 39.5625790694
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.181053620339725
@@ 1 2 -197.728771651290486
@@ 1 3 -197.646598532295229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3163 %
Double Excitation Contribution (+/-): 0.1589 % / 1.5247 %
||T1||/||T2|| : 7.6416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.982669 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.076635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2496 %
Double Excitation Contribution (+/-): 0.1122 % / 0.6382 %
||T1||/||T2|| : 11.5005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.543425 |
| 3 3 | 1 1 | 13 | | 0.543425 |
| 6 6 | 1 1 | 21 | | 0.427781 |
| 7 7 | 1 1 | 23 | | 0.427781 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.031372 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.031372 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.028898 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.028898 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.018290 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.018290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0532 %
Double Excitation Contribution (+/-): 0.1153 % / 0.8315 %
||T1||/||T2|| : 10.2282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.574527 |
| 3 3 | 1 1 | 13 | | 0.574527 |
| 6 6 | 1 1 | 21 | | -0.406259 |
| 7 7 | 1 1 | 23 | | 0.406259 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.035639 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.035639 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.035199 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.035199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019461
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= 1.453898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.919444 25.019348
2 1.371729 37.326657
3 1.453902 39.562696
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.646594227988231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3163 %
Double Excitation Contribution (+/-): 0.1589 % / 1.5247 %
||T1||/||T2|| : 7.6416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.982668 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.076635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2496 %
Double Excitation Contribution (+/-): 0.1122 % / 0.6382 %
||T1||/||T2|| : 11.5005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.543425 |
| 3 3 | 1 1 | 13 | | 0.543425 |
| 6 6 | 1 1 | 21 | | 0.427781 |
| 7 7 | 1 1 | 23 | | 0.427781 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.031372 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.031372 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.028898 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.028898 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.018290 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.018290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0532 %
Double Excitation Contribution (+/-): 0.1153 % / 0.8315 %
||T1||/||T2|| : 10.2282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.574527 |
| 3 3 | 1 1 | 13 | | 0.574527 |
| 6 6 | 1 1 | 21 | | -0.406259 |
| 7 7 | 1 1 | 23 | | 0.406259 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.035639 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.035639 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.035199 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.035199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019461
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= 1.371729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.919563 25.022589
2 1.371826 37.329293
Converged root to diff. -0.000097 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.728670279304936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3209 %
Double Excitation Contribution (+/-): 0.1587 % / 1.5204 %
||T1||/||T2|| : 7.6521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.982691 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.076482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2526 %
Double Excitation Contribution (+/-): 0.1117 % / 0.6357 %
||T1||/||T2|| : 11.5239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.543488 |
| 3 3 | 1 1 | 13 | | 0.543488 |
| 6 6 | 1 1 | 21 | | 0.427715 |
| 7 7 | 1 1 | 23 | | 0.427715 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.031308 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.031308 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.028788 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.028788 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.018273 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.018273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017290
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.919563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.920137 25.038211
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.920137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.920137 25.038208
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.180359380608309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3430 %
Double Excitation Contribution (+/-): 0.1580 % / 1.4990 %
||T1||/||T2|| : 7.7038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.982799 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.075650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198336
Printed all double excitations greater than 0.025745
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.388820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1885538773 5.1308119998
2 0.8537094116 23.2306148021
3 1.2778336950 34.7716236302
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.911942728088377
@@ 2 2 -198.246787193823906
@@ 2 3 -197.822662910434985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8355 %
Double Excitation Contribution : 8.1645 %
||T1||/||T2|| : 3.3538
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 | 13 | | 0.954026 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.245721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.191662
Printed all double excitations greater than 0.057147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3448 %
Double Excitation Contribution : 94.6552 %
||T1||/||T2|| : 0.2376
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 | 6 | | -0.067133 |
| 5 6 | 1 1 | 13 | | 0.215283 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.220593 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.931959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.046238
Printed all double excitations greater than 0.194582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0163 %
Double Excitation Contribution : 97.9837 %
||T1||/||T2|| : 0.1434
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 | 6 | | -0.062835 |
| 5 6 | 1 1 | 13 | | 0.056867 |
| 5 6 | 2 1 | 14 | | 0.101051 |
| 5 6 | 3 1 | 15 | | 0.043877 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.848899 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | 0.439981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.028399
Printed all double excitations greater than 0.197973
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= 1.277834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188741 5.135916
2 0.857097 23.322786
3 1.280843 34.853506
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= 1.280843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188737 5.135795
2 0.857005 23.320303
3 1.280762 34.851320
Converged root to diff. 0.000080 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.819734121286956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8940 %
Double Excitation Contribution : 8.1060 %
||T1||/||T2|| : 3.3670
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 | 13 | | 0.954335 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.244621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.191723
Printed all double excitations greater than 0.056942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3481 %
Double Excitation Contribution : 94.6519 %
||T1||/||T2|| : 0.2377
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 | 6 | | -0.067324 |
| 5 6 | 1 1 | 13 | | 0.215123 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.221793 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.931534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.046252
Printed all double excitations greater than 0.194578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0468 %
Double Excitation Contribution : 97.9532 %
||T1||/||T2|| : 0.1446
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 | 6 | | -0.063333 |
| 5 6 | 1 1 | 13 | | 0.057248 |
| 5 6 | 2 1 | 14 | | 0.101926 |
| 5 6 | 3 1 | 15 | | 0.044009 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.847726 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | 0.441318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.028613
Printed all double excitations greater than 0.197943
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= 0.857005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189412 5.154174
2 0.868253 23.626356
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= 0.868253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189396 5.153721
2 0.867986 23.619093
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= 0.867986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189396 5.153731
2 0.867992 23.619271
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.232504358136424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0851 %
Double Excitation Contribution : 7.9149 %
||T1||/||T2|| : 3.4109
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 | 13 | | 0.955343 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.240989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.191922
Printed all double excitations greater than 0.056267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3505 %
Double Excitation Contribution : 94.6495 %
||T1||/||T2|| : 0.2378
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 | 6 | | -0.067958 |
| 5 6 | 1 1 | 13 | | 0.214383 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.225423 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.930272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.046262
Printed all double excitations greater than 0.194576
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190340 5.179414
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190339 5.179384
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.910157725555962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3212 %
Double Excitation Contribution : 7.6788 %
||T1||/||T2|| : 3.4674
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 | 13 | | 0.956588 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.236433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.192168
Printed all double excitations greater than 0.055421
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.322124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1412896435 3.8446867743
2 0.7988575470 21.7380196397
3 1.1788726951 32.0787578417
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.959206961895688
@@ 2 2 -198.301639058430027
@@ 2 3 -197.921623910277333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3108 %
Double Excitation Contribution (+/-): 0.1520 % / 1.5372 %
||T1||/||T2|| : 7.6288
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 | 13 | | 0.985819 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031276 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.097459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1547 %
Double Excitation Contribution (+/-): 1.5382 % / 87.3071 %
||T1||/||T2|| : 0.3543
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 | 6 | | -0.133216 |
| 5 6 | 1 1 | 13 | | 0.294300 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.907281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.066797
Printed all double excitations greater than 0.188516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9801 %
Double Excitation Contribution (+/-): 0.6095 % / 95.4105 %
||T1||/||T2|| : 0.2036
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 | 6 | | 0.072193 |
| 5 6 | 1 1 | 13 | | -0.104416 |
| 5 6 | 2 1 | 14 | | -0.120746 |
| 5 6 | 3 1 | 15 | | -0.078347 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.927060 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | 0.231204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.039900
Printed all double excitations greater than 0.195980
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= 1.178873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141465 3.849447
2 0.803207 21.856369
3 1.183478 32.204083
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= 1.183478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141460 3.849328
2 0.803071 21.852678
3 1.183334 32.200153
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= 1.183334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141460 3.849330
2 0.803075 21.852789
3 1.183338 32.200272
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.917158338163262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3242 %
Double Excitation Contribution (+/-): 0.1518 % / 1.5239 %
||T1||/||T2|| : 7.6599
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 | 13 | | 0.985892 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031205 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.096878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2049 %
Double Excitation Contribution (+/-): 1.5441 % / 87.2511 %
||T1||/||T2|| : 0.3552
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 | 6 | | -0.133854 |
| 5 6 | 1 1 | 13 | | 0.294369 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.906430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.066947
Printed all double excitations greater than 0.188462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0102 %
Double Excitation Contribution (+/-): 0.6185 % / 95.3713 %
||T1||/||T2|| : 0.2044
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 | 6 | | 0.073651 |
| 5 6 | 1 1 | 13 | | -0.105039 |
| 5 6 | 2 1 | 14 | | -0.120273 |
| 5 6 | 3 1 | 15 | | -0.078707 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.925520 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | 0.235024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.040051
Printed all double excitations greater than 0.195949
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= 0.803075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141903 3.861367
2 0.813159 22.127190
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= 0.813159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141894 3.861136
2 0.812916 22.120568
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= 0.812916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141894 3.861139
2 0.812922 22.120723
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.287574974750896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3552 %
Double Excitation Contribution (+/-): 0.1514 % / 1.4934 %
||T1||/||T2|| : 7.7329
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 | 13 | | 0.986061 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031037 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.095537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3005 %
Double Excitation Contribution (+/-): 1.5573 % / 87.1422 %
||T1||/||T2|| : 0.3569
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 | 6 | | -0.135364 |
| 5 6 | 1 1 | 13 | | 0.294130 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.904625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.067232
Printed all double excitations greater than 0.188361
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142589 3.880036
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142589 3.880036
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 -198.957907887313013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3976 %
Double Excitation Contribution (+/-): 0.1508 % / 1.4517 %
||T1||/||T2|| : 7.8361
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 | 13 | | 0.986295 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030811 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.093673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025317
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.388820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1885538773 5.1308119998
2 0.8537094116 23.2306148021
3 1.2778336950 34.7716236302
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.911942728088377
@@ 3 2 -198.246787193823906
@@ 3 3 -197.822662910434985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8355 %
Double Excitation Contribution : 8.1645 %
||T1||/||T2|| : 3.3538
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 | 14 | | 0.954026 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.245721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.191662
Printed all double excitations greater than 0.057147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3448 %
Double Excitation Contribution : 94.6552 %
||T1||/||T2|| : 0.2376
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 | 7 | | -0.067133 |
| 5 7 | 1 1 | 14 | | 0.215283 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.220593 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.931959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.046238
Printed all double excitations greater than 0.194582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0163 %
Double Excitation Contribution : 97.9837 %
||T1||/||T2|| : 0.1434
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 | 7 | | -0.062835 |
| 5 7 | 1 1 | 14 | | 0.056867 |
| 5 7 | 2 1 | 15 | | 0.101051 |
| 5 7 | 3 1 | 16 | | 0.043877 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.848899 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | 0.439981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.028399
Printed all double excitations greater than 0.197973
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= 1.277834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188741 5.135916
2 0.857097 23.322786
3 1.280843 34.853506
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= 1.280843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188737 5.135795
2 0.857005 23.320303
3 1.280762 34.851320
Converged root to diff. 0.000080 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.819734121286956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8940 %
Double Excitation Contribution : 8.1060 %
||T1||/||T2|| : 3.3670
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 | 14 | | 0.954335 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.244621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.191723
Printed all double excitations greater than 0.056942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3481 %
Double Excitation Contribution : 94.6519 %
||T1||/||T2|| : 0.2377
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 | 7 | | -0.067324 |
| 5 7 | 1 1 | 14 | | 0.215123 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.221793 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.931534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.046252
Printed all double excitations greater than 0.194578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0468 %
Double Excitation Contribution : 97.9532 %
||T1||/||T2|| : 0.1446
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 | 7 | | -0.063333 |
| 5 7 | 1 1 | 14 | | 0.057248 |
| 5 7 | 2 1 | 15 | | 0.101926 |
| 5 7 | 3 1 | 16 | | 0.044009 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.847726 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | 0.441318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.028613
Printed all double excitations greater than 0.197943
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= 0.857005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189412 5.154174
2 0.868253 23.626356
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= 0.868253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189396 5.153721
2 0.867986 23.619093
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= 0.867986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189396 5.153731
2 0.867992 23.619271
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.232504358136424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0851 %
Double Excitation Contribution : 7.9149 %
||T1||/||T2|| : 3.4109
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 | 14 | | 0.955343 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.240989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.191922
Printed all double excitations greater than 0.056267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3505 %
Double Excitation Contribution : 94.6495 %
||T1||/||T2|| : 0.2378
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 | 7 | | -0.067958 |
| 5 7 | 1 1 | 14 | | 0.214383 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.225423 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.930272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.046262
Printed all double excitations greater than 0.194576
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190340 5.179414
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190339 5.179384
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.910157725555962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3212 %
Double Excitation Contribution : 7.6788 %
||T1||/||T2|| : 3.4674
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 | 14 | | 0.956588 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.236433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.192168
Printed all double excitations greater than 0.055421
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.322124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1412896435 3.8446867743
2 0.7988575470 21.7380196397
3 1.1788726951 32.0787578417
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.959206961895688
@@ 3 2 -198.301639058430055
@@ 3 3 -197.921623910277333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3108 %
Double Excitation Contribution (+/-): 0.1520 % / 1.5372 %
||T1||/||T2|| : 7.6288
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 | 14 | | 0.985819 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.097459 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1547 %
Double Excitation Contribution (+/-): 1.5382 % / 87.3071 %
||T1||/||T2|| : 0.3543
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 | 7 | | -0.133216 |
| 5 7 | 1 1 | 14 | | 0.294300 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.907281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.066797
Printed all double excitations greater than 0.188516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9801 %
Double Excitation Contribution (+/-): 0.6095 % / 95.4105 %
||T1||/||T2|| : 0.2036
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 | 7 | | 0.072193 |
| 5 7 | 1 1 | 14 | | -0.104416 |
| 5 7 | 2 1 | 15 | | -0.120746 |
| 5 7 | 3 1 | 16 | | -0.078347 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.927060 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | 0.231204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.039900
Printed all double excitations greater than 0.195980
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= 1.178873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141465 3.849447
2 0.803207 21.856369
3 1.183478 32.204083
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= 1.183478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141460 3.849328
2 0.803071 21.852678
3 1.183334 32.200153
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= 1.183334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141460 3.849330
2 0.803075 21.852789
3 1.183338 32.200272
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.917158338163262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3242 %
Double Excitation Contribution (+/-): 0.1518 % / 1.5239 %
||T1||/||T2|| : 7.6599
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 | 14 | | 0.985892 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.096878 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2049 %
Double Excitation Contribution (+/-): 1.5441 % / 87.2511 %
||T1||/||T2|| : 0.3552
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 | 7 | | -0.133854 |
| 5 7 | 1 1 | 14 | | 0.294369 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.906430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.066947
Printed all double excitations greater than 0.188462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0102 %
Double Excitation Contribution (+/-): 0.6185 % / 95.3713 %
||T1||/||T2|| : 0.2044
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 | 7 | | 0.073651 |
| 5 7 | 1 1 | 14 | | -0.105039 |
| 5 7 | 2 1 | 15 | | -0.120273 |
| 5 7 | 3 1 | 16 | | -0.078707 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.925520 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | 0.235024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.040051
Printed all double excitations greater than 0.195949
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= 0.803075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141903 3.861367
2 0.813159 22.127190
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= 0.813159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141894 3.861136
2 0.812916 22.120568
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= 0.812916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141894 3.861139
2 0.812922 22.120723
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.287574974750896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3552 %
Double Excitation Contribution (+/-): 0.1514 % / 1.4934 %
||T1||/||T2|| : 7.7329
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 | 14 | | 0.986061 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.095537 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3005 %
Double Excitation Contribution (+/-): 1.5573 % / 87.1422 %
||T1||/||T2|| : 0.3569
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 | 7 | | -0.135364 |
| 5 7 | 1 1 | 14 | | 0.294130 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.904625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.067232
Printed all double excitations greater than 0.188361
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142589 3.880036
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142589 3.880036
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 -198.957907887313041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3976 %
Double Excitation Contribution (+/-): 0.1508 % / 1.4517 %
||T1||/||T2|| : 7.8361
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 | 14 | | 0.986295 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.093673 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025317
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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= 1.520036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3683540500 10.0234235789
2 0.8229588271 22.3938488343
3 1.5149572497 41.2240837835
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.732142555434592
@@ 4 2 -198.277537778260125
@@ 4 3 -197.585539355691878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0338 %
Double Excitation Contribution : 99.9662 %
||T1||/||T2|| : 0.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.004405 |
| 3 2 | 1 1 | 3 | | -0.004405 |
| 6 7 | 1 1 | 10 | | 0.010909 |
| 6 7 | 2 1 | 11 | | 0.005223 |
| 7 6 | 1 1 | 8 | | 0.010909 |
| 7 6 | 2 1 | 9 | | 0.005223 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.915872 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.382522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.003675
Printed all double excitations greater than 0.199966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0791 %
Double Excitation Contribution : 99.9209 %
||T1||/||T2|| : 0.0281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.016893 |
| 2 3 | 2 1 | 6 | | -0.006304 |
| 3 2 | 1 1 | 3 | | -0.016893 |
| 3 2 | 2 1 | 4 | | -0.006304 |
| 6 7 | 1 1 | 10 | | -0.007978 |
| 7 6 | 1 1 | 8 | | -0.007978 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.378068 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.912609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.005624
Printed all double excitations greater than 0.199921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.2241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7288 %
Double Excitation Contribution : 3.2712 %
||T1||/||T2|| : 5.4378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.603914 |
| 3 2 | 1 1 | 3 | | 0.603914 |
| 6 7 | 1 1 | 10 | | -0.344859 |
| 7 6 | 1 1 | 8 | | 0.344859 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.042519 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.042519 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.091501 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.091501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.036173
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= 1.514957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368526 10.028112
2 0.823340 22.404229
3 1.514964 41.224260
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.585532876990641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0338 %
Double Excitation Contribution : 99.9662 %
||T1||/||T2|| : 0.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.004407 |
| 3 2 | 1 1 | 3 | | -0.004407 |
| 6 7 | 1 1 | 10 | | 0.010911 |
| 6 7 | 2 1 | 11 | | 0.005224 |
| 7 6 | 1 1 | 8 | | 0.010911 |
| 7 6 | 2 1 | 9 | | 0.005224 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.915781 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.382738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.003676
Printed all double excitations greater than 0.199966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0792 %
Double Excitation Contribution : 99.9208 %
||T1||/||T2|| : 0.0282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.016916 |
| 2 3 | 2 1 | 6 | | -0.006303 |
| 3 2 | 1 1 | 3 | | -0.016916 |
| 3 2 | 2 1 | 4 | | -0.006303 |
| 6 7 | 1 1 | 10 | | -0.007985 |
| 7 6 | 1 1 | 8 | | -0.007985 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.378273 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.912506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.005630
Printed all double excitations greater than 0.199921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.2243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7296 %
Double Excitation Contribution : 3.2704 %
||T1||/||T2|| : 5.4385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.603923 |
| 3 2 | 1 1 | 3 | | 0.603923 |
| 6 7 | 1 1 | 10 | | -0.344848 |
| 7 6 | 1 1 | 8 | | 0.344848 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.042521 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.042521 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.091481 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.091481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.036169
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= 0.823340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387981 10.557510
2 0.864813 23.532762
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= 0.864813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386996 10.530694
2 0.862792 23.477763
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= 0.862792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387044 10.532015
2 0.862892 23.480481
Converged root to diff. -0.000100 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.237604771410048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0355 %
Double Excitation Contribution : 99.9645 %
||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 3 | 1 1 | 5 | | -0.004634 |
| 3 2 | 1 1 | 3 | | -0.004634 |
| 6 7 | 1 1 | 10 | | 0.011201 |
| 6 7 | 2 1 | 11 | | 0.005185 |
| 7 6 | 1 1 | 8 | | 0.011201 |
| 7 6 | 2 1 | 9 | | 0.005185 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.906838 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.403181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.003768
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0993 %
Double Excitation Contribution : 99.9007 %
||T1||/||T2|| : 0.0315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.018867 |
| 2 3 | 2 1 | 6 | | -0.006369 |
| 3 2 | 1 1 | 3 | | -0.018867 |
| 3 2 | 2 1 | 4 | | -0.006369 |
| 6 7 | 1 1 | 10 | | -0.009616 |
| 7 6 | 1 1 | 8 | | -0.009616 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.396962 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.902255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.006301
Printed all double excitations greater than 0.199901
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397333 10.811994
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397132 10.806519
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397136 10.806627
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.703360349255689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0364 %
Double Excitation Contribution : 99.9636 %
||T1||/||T2|| : 0.0191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.004751 |
| 3 2 | 1 1 | 3 | | -0.004751 |
| 6 7 | 1 1 | 10 | | 0.011353 |
| 6 7 | 2 1 | 11 | | 0.005169 |
| 7 6 | 1 1 | 8 | | 0.011353 |
| 7 6 | 2 1 | 9 | | 0.005169 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.902678 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.412287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.003816
Printed all double excitations greater than 0.199964
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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= 1.459420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3467549128 9.4356811590
2 0.7502645669 20.4157373883
3 1.4538980731 39.5625790695
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.753741692595838
@@ 4 2 -198.350232038528105
@@ 4 3 -197.646598532292330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1306 %
Double Excitation Contribution (+/-): 0.0511 % / 99.8183 %
||T1||/||T2|| : 0.0362
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 | 10 | | 0.022023 |
| 6 7 | 2 1 | 11 | | 0.010775 |
| 7 6 | 1 1 | 8 | | -0.022023 |
| 7 6 | 2 1 | 9 | | -0.010775 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.944842 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.300620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.007228
Printed all double excitations greater than 0.199869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2711 %
Double Excitation Contribution (+/-): 0.0688 % / 99.6602 %
||T1||/||T2|| : 0.0521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.032177 |
| 2 3 | 2 1 | 6 | | 0.012563 |
| 3 2 | 1 1 | 3 | | -0.032177 |
| 3 2 | 2 1 | 4 | | -0.012563 |
| 6 7 | 1 1 | 10 | | 0.012082 |
| 7 6 | 1 1 | 8 | | -0.012082 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.295760 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.941755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.010413
Printed all double excitations greater than 0.199729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0532 %
Double Excitation Contribution (+/-): 0.1153 % / 0.8315 %
||T1||/||T2|| : 10.2282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.574527 |
| 3 2 | 1 1 | 3 | | 0.574527 |
| 6 7 | 1 1 | 10 | | 0.406259 |
| 7 6 | 1 1 | 8 | | 0.406259 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.035639 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.035639 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.035199 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.035199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019461
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= 1.453898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346968 9.441477
2 0.750653 20.426303
3 1.453902 39.562696
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.646594227985389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1307 %
Double Excitation Contribution (+/-): 0.0511 % / 99.8182 %
||T1||/||T2|| : 0.0362
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 | 10 | | 0.022028 |
| 6 7 | 2 1 | 11 | | 0.010776 |
| 7 6 | 1 1 | 8 | | -0.022028 |
| 7 6 | 2 1 | 9 | | -0.010776 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.944735 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.300952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.007230
Printed all double excitations greater than 0.199869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2716 %
Double Excitation Contribution (+/-): 0.0688 % / 99.6597 %
||T1||/||T2|| : 0.0522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.032207 |
| 2 3 | 2 1 | 6 | | 0.012563 |
| 3 2 | 1 1 | 3 | | -0.032207 |
| 3 2 | 2 1 | 4 | | -0.012563 |
| 6 7 | 1 1 | 10 | | 0.012102 |
| 7 6 | 1 1 | 8 | | -0.012102 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.296077 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.941634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.010422
Printed all double excitations greater than 0.199728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0532 %
Double Excitation Contribution (+/-): 0.1153 % / 0.8315 %
||T1||/||T2|| : 10.2282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.574527 |
| 3 2 | 1 1 | 3 | | 0.574527 |
| 6 7 | 1 1 | 10 | | 0.406259 |
| 7 6 | 1 1 | 8 | | 0.406259 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.035639 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.035639 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.035199 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.035199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019461
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= 0.750653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368999 10.040985
2 0.790453 21.509331
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= 0.790453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367966 10.012862
2 0.788613 21.459239
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= 0.788613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368014 10.014174
2 0.788698 21.461574
Converged root to diff. -0.000086 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.311798231117052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1384 %
Double Excitation Contribution (+/-): 0.0507 % / 99.8110 %
||T1||/||T2|| : 0.0372
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 | 10 | | 0.022747 |
| 6 7 | 2 1 | 11 | | 0.010696 |
| 7 6 | 1 1 | 8 | | -0.022747 |
| 7 6 | 2 1 | 9 | | -0.010696 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.934605 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.330419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.007439
Printed all double excitations greater than 0.199862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3372 %
Double Excitation Contribution (+/-): 0.0690 % / 99.5938 %
||T1||/||T2|| : 0.0582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.035672 |
| 2 3 | 2 1 | 6 | | 0.012686 |
| 3 2 | 1 1 | 3 | | -0.035672 |
| 3 2 | 2 1 | 4 | | -0.012686 |
| 6 7 | 1 1 | 10 | | 0.015270 |
| 7 6 | 1 1 | 8 | | -0.015270 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.323713 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.930102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.011614
Printed all double excitations greater than 0.199662
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378009 10.286149
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377793 10.280271
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377798 10.280398
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.722698918320305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1419 %
Double Excitation Contribution (+/-): 0.0505 % / 99.8076 %
||T1||/||T2|| : 0.0377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.023065 |
| 6 7 | 2 1 | 11 | | 0.010668 |
| 7 6 | 1 1 | 8 | | -0.023065 |
| 7 6 | 2 1 | 9 | | -0.010668 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.930355 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.341955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.007534
Printed all double excitations greater than 0.199858
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
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= 1.270954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6001628194 16.3312610669
2 0.7732251711 21.0405272118
3 0.8306904159 22.6042360657
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.500333786012106
@@ 5 2 -198.327271434294516
@@ 5 3 -198.269806189532460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1892 %
Double Excitation Contribution : 5.8108 %
||T1||/||T2|| : 4.0261
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 | | 0.944610 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.054888 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.147654 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.088962 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.088963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.194102
Printed all double excitations greater than 0.048211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0853 %
Double Excitation Contribution : 99.9147 %
||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 6 | 1 1 | 22 | | 0.015900 |
| 3 7 | 1 1 | 24 | | -0.015898 |
| 6 2 | 1 1 | 13 | | 0.011280 |
| 7 3 | 1 1 | 15 | | -0.011279 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.697170 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.697174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.005842
Printed all double excitations greater than 0.199915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3421 %
Double Excitation Contribution : 95.6579 %
||T1||/||T2|| : 0.2131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.183169 |
| 5 1 | 1 2 | 7 | | -0.093678 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.670247 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.670246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.041675
Printed all double excitations greater than 0.195610
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= 0.830690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603677 16.426891
2 0.800118 21.772308
3 0.854300 23.246695
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= 0.854300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603514 16.422452
2 0.798854 21.737917
3 0.853192 23.216540
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= 0.853192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603522 16.422656
2 0.798914 21.739547
3 0.853245 23.217968
Converged root to diff. -0.000052 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.247251966452723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3452 %
Double Excitation Contribution : 5.6548 %
||T1||/||T2|| : 4.0846
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 | | 0.944774 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.055783 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.148319 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.083527 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.083527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194263
Printed all double excitations greater than 0.047560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0989 %
Double Excitation Contribution : 99.9011 %
||T1||/||T2|| : 0.0315
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 | 22 | | 0.017443 |
| 3 7 | 1 1 | 24 | | -0.017443 |
| 6 2 | 1 1 | 13 | | 0.011952 |
| 7 3 | 1 1 | 15 | | -0.011952 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696228 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.006291
Printed all double excitations greater than 0.199901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4425 %
Double Excitation Contribution : 95.5575 %
||T1||/||T2|| : 0.2156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.191093 |
| 5 1 | 1 2 | 7 | | -0.081394 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.669104 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.669104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.042154
Printed all double excitations greater than 0.195507
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= 0.798914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603894 16.432790
2 0.801792 21.817858
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= 0.801792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603875 16.432277
2 0.801641 21.813769
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= 0.801641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603876 16.432304
2 0.801649 21.813983
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.298847438745213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3608 %
Double Excitation Contribution : 5.6392 %
||T1||/||T2|| : 4.0906
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 | | 0.944783 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.055872 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.148371 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.082975 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.082975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194279
Printed all double excitations greater than 0.047494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1003 %
Double Excitation Contribution : 99.8997 %
||T1||/||T2|| : 0.0317
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 | 22 | | 0.017592 |
| 3 7 | 1 1 | 24 | | -0.017592 |
| 6 2 | 1 1 | 13 | | 0.012023 |
| 7 3 | 1 1 | 15 | | -0.012023 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696124 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006335
Printed all double excitations greater than 0.199900
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.603876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605135 16.466568
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605128 16.466368
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.495368702948866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4117 %
Double Excitation Contribution : 5.5883 %
||T1||/||T2|| : 4.1103
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 | | 0.944809 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.056181 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.148516 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.081181 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.081181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194331
Printed all double excitations greater than 0.047279
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
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= 1.163655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2892120160 7.8698592846
2 0.4440660365 12.0836515341
3 1.1579895826 31.5104994425
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.811284589434223
@@ 5 2 -198.656430568889135
@@ 5 3 -197.942507022831364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5067 %
Double Excitation Contribution (+/-): 0.0957 % / 0.3976 %
||T1||/||T2|| : 14.2025
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 | | 0.990540 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.014250 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6249 %
Double Excitation Contribution (+/-): 0.0501 % / 99.3250 %
||T1||/||T2|| : 0.0793
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 | 22 | | 0.020342 |
| 3 7 | 1 1 | 24 | | 0.020342 |
| 5 1 | 1 1 | 1 | | 0.019908 |
| 5 1 | 1 2 | 7 | | 0.065362 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700124 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.015810
Printed all double excitations greater than 0.199374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6363 %
Double Excitation Contribution (+/-): 0.1182 % / 3.2454 %
||T1||/||T2|| : 5.3600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.954531 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.150839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196608
Printed all double excitations greater than 0.036681
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= 1.157990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289219 7.870062
2 0.444186 12.086914
3 1.157989 31.510496
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.942507149289924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5067 %
Double Excitation Contribution (+/-): 0.0957 % / 0.3976 %
||T1||/||T2|| : 14.2032
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 | | 0.990540 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.014250 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6243 %
Double Excitation Contribution (+/-): 0.0501 % / 99.3255 %
||T1||/||T2|| : 0.0793
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 | 22 | | 0.020344 |
| 3 7 | 1 1 | 24 | | 0.020344 |
| 5 1 | 1 1 | 1 | | 0.019917 |
| 5 1 | 1 2 | 7 | | 0.065315 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700126 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.015803
Printed all double excitations greater than 0.199375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6363 %
Double Excitation Contribution (+/-): 0.1182 % / 3.2454 %
||T1||/||T2|| : 5.3600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.954531 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.150839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196608
Printed all double excitations greater than 0.036681
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= 0.444186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290122 7.894624
2 0.457435 12.447445
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= 0.457435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290109 7.894278
2 0.457219 12.441575
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= 0.457219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290110 7.894283
2 0.457223 12.441671
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 -198.643273612780973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5134 %
Double Excitation Contribution (+/-): 0.0954 % / 0.3912 %
||T1||/||T2|| : 14.3005
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 | | 0.990568 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.014172 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5762 %
Double Excitation Contribution (+/-): 0.0495 % / 99.3743 %
||T1||/||T2|| : 0.0761
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 | 22 | | 0.021031 |
| 3 7 | 1 1 | 24 | | 0.021031 |
| 5 1 | 1 1 | 1 | | 0.020796 |
| 5 1 | 1 2 | 7 | | 0.060697 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700321 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.015181
Printed all double excitations greater than 0.199423
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290286 7.899072
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290285 7.899068
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.810211203197667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5140 %
Double Excitation Contribution (+/-): 0.0953 % / 0.3907 %
||T1||/||T2|| : 14.3090
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 | | 0.990571 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.014160 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013943
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.407291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3061721466 8.3313679157
2 0.7408065900 20.1583727455
3 1.2895211131 35.0896544543
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.794324458795614
@@ 6 2 -198.359690015412042
@@ 6 3 -197.810975492342294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5987 %
Double Excitation Contribution : 19.4013 %
||T1||/||T2|| : 2.0382
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 | 5 | | 0.894010 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.410737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.179554
Printed all double excitations greater than 0.088094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3705 %
Double Excitation Contribution : 84.6295 %
||T1||/||T2|| : 0.4262
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 | 5 | | 0.381030 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.893111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.078410
Printed all double excitations greater than 0.183989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7514 %
Double Excitation Contribution : 98.2486 %
||T1||/||T2|| : 0.1335
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 | 15 | | -0.109505 |
| 5 2 | 1 1 | 5 | | 0.053329 |
| 5 2 | 2 1 | 6 | | 0.036270 |
| 5 2 | 3 1 | 7 | | 0.029591 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.650260 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.727471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.026468
Printed all double excitations greater than 0.198241
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= 1.289521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306607 8.343197
2 0.744312 20.253751
3 1.292235 35.163505
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= 1.292235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306597 8.342939
2 0.744232 20.251583
3 1.292174 35.161840
Converged root to diff. 0.000061 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.808322739784785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8549 %
Double Excitation Contribution : 19.1451 %
||T1||/||T2|| : 2.0551
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 | 5 | | 0.895440 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.407679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.179839
Printed all double excitations greater than 0.087510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2831 %
Double Excitation Contribution : 84.7169 %
||T1||/||T2|| : 0.4247
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 | 5 | | 0.379768 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.893333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.078187
Printed all double excitations greater than 0.184084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7733 %
Double Excitation Contribution : 98.2267 %
||T1||/||T2|| : 0.1344
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 | 15 | | -0.110368 |
| 5 2 | 1 1 | 5 | | 0.053576 |
| 5 2 | 2 1 | 6 | | 0.036227 |
| 5 2 | 3 1 | 7 | | 0.029663 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.650903 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.726673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.026633
Printed all double excitations greater than 0.198219
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= 0.744232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308399 8.391966
2 0.757984 20.625783
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= 0.757984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308357 8.390814
2 0.757682 20.617583
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= 0.757682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308358 8.390838
2 0.757689 20.617767
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.342807587012572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8152 %
Double Excitation Contribution : 18.1848 %
||T1||/||T2|| : 2.1211
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 | 5 | | 0.900778 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.396007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.180903
Printed all double excitations greater than 0.085287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9192 %
Double Excitation Contribution : 85.0808 %
||T1||/||T2|| : 0.4188
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 | 5 | | 0.374507 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.894401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.077251
Printed all double excitations greater than 0.184478
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309608 8.424873
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309605 8.424788
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.790891318654275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4178 %
Double Excitation Contribution : 17.5822 %
||T1||/||T2|| : 2.1651
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 | 5 | | 0.904110 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.388514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.181569
Printed all double excitations greater than 0.083862
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.429739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2858809635 7.7792167374
2 0.6538260451 17.7915117209
3 1.3068281937 35.5606040754
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.814615641855113
@@ 6 2 -198.446670560257587
@@ 6 3 -197.793668411692892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2240 %
Double Excitation Contribution (+/-): 0.1182 % / 3.6578 %
||T1||/||T2|| : 5.0481
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 | 5 | | 0.975681 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.175638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196188
Printed all double excitations greater than 0.038864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3851 %
Double Excitation Contribution (+/-): 1.1236 % / 69.4913 %
||T1||/||T2|| : 0.6451
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 | 15 | | -0.137908 |
| 5 2 | 1 1 | 5 | | 0.517032 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.812607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.108416
Printed all double excitations greater than 0.168065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0621 %
Double Excitation Contribution (+/-): 0.7680 % / 93.1699 %
||T1||/||T2|| : 0.2540
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 | 14 | | 0.057944 |
| 1 6 | 2 1 | 15 | | -0.189989 |
| 5 2 | 1 1 | 5 | | 0.053856 |
| 5 2 | 2 1 | 6 | | 0.108655 |
| 5 2 | 3 1 | 7 | | 0.061320 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.544029 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | 0.776524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.049243
Printed all double excitations greater than 0.193843
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= 1.306828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286162 7.786875
2 0.657931 17.903208
3 1.309846 35.642734
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= 1.309846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286160 7.786801
2 0.657836 17.900623
3 1.309779 35.640909
Converged root to diff. 0.000067 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.790717245334065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2922 %
Double Excitation Contribution (+/-): 0.1183 % / 3.5895 %
||T1||/||T2|| : 5.0961
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 | 5 | | 0.976036 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.173729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2718 %
Double Excitation Contribution (+/-): 1.1295 % / 69.5987 %
||T1||/||T2|| : 0.6433
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 | 15 | | -0.138661 |
| 5 2 | 1 1 | 5 | | 0.515584 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.812975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.108207
Printed all double excitations greater than 0.168200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1658 %
Double Excitation Contribution (+/-): 0.7738 % / 93.0604 %
||T1||/||T2|| : 0.2563
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 | 14 | | 0.058251 |
| 1 6 | 2 1 | 15 | | -0.192613 |
| 5 2 | 1 1 | 5 | | 0.053965 |
| 5 2 | 2 1 | 6 | | 0.108543 |
| 5 2 | 3 1 | 7 | | 0.061232 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.547086 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | 0.773472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.049662
Printed all double excitations greater than 0.193736
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= 0.657836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287499 7.823258
2 0.675609 18.384264
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= 0.675609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287468 7.822392
2 0.675198 18.373065
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= 0.675198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287468 7.822402
2 0.675207 18.373320
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 -198.425289505585994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5639 %
Double Excitation Contribution (+/-): 0.1190 % / 3.3171 %
||T1||/||T2|| : 5.3012
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 | 5 | | 0.977446 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.165909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196534
Printed all double excitations greater than 0.037073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.7101 %
Double Excitation Contribution (+/-): 1.1529 % / 70.1370 %
||T1||/||T2|| : 0.6346
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 | 15 | | -0.141892 |
| 5 2 | 1 1 | 5 | | 0.508585 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.815087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.107164
Printed all double excitations greater than 0.168867
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288159 7.841202
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288159 7.841211
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 -198.812337404988966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6819 %
Double Excitation Contribution (+/-): 0.1193 % / 3.1988 %
||T1||/||T2|| : 5.3979
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 | 5 | | 0.978058 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.162402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196654
Printed all double excitations greater than 0.036432
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.407291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3061721466 8.3313679157
2 0.7408065900 20.1583727455
3 1.2895211131 35.0896544543
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.794324458795614
@@ 7 2 -198.359690015412042
@@ 7 3 -197.810975492342294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5987 %
Double Excitation Contribution : 19.4013 %
||T1||/||T2|| : 2.0382
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 | 6 | | 0.894010 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.410737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.179554
Printed all double excitations greater than 0.088094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3705 %
Double Excitation Contribution : 84.6295 %
||T1||/||T2|| : 0.4262
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 | 6 | | 0.381030 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.893111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.078410
Printed all double excitations greater than 0.183989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7514 %
Double Excitation Contribution : 98.2486 %
||T1||/||T2|| : 0.1335
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 | 16 | | -0.109505 |
| 5 3 | 1 1 | 6 | | 0.053329 |
| 5 3 | 2 1 | 7 | | 0.036270 |
| 5 3 | 3 1 | 8 | | 0.029591 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.650260 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.727471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.026468
Printed all double excitations greater than 0.198241
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= 1.289521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306607 8.343197
2 0.744312 20.253751
3 1.292235 35.163505
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= 1.292235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306597 8.342939
2 0.744232 20.251583
3 1.292174 35.161840
Converged root to diff. 0.000061 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.808322739784785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8549 %
Double Excitation Contribution : 19.1451 %
||T1||/||T2|| : 2.0551
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 | 6 | | 0.895440 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.407679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.179839
Printed all double excitations greater than 0.087510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2831 %
Double Excitation Contribution : 84.7169 %
||T1||/||T2|| : 0.4247
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 | 6 | | 0.379768 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.893333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.078187
Printed all double excitations greater than 0.184084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7733 %
Double Excitation Contribution : 98.2267 %
||T1||/||T2|| : 0.1344
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 | 16 | | -0.110368 |
| 5 3 | 1 1 | 6 | | 0.053576 |
| 5 3 | 2 1 | 7 | | 0.036227 |
| 5 3 | 3 1 | 8 | | 0.029663 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.650903 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.726673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.026633
Printed all double excitations greater than 0.198219
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= 0.744232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308399 8.391966
2 0.757984 20.625783
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= 0.757984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308357 8.390814
2 0.757682 20.617583
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= 0.757682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308358 8.390838
2 0.757689 20.617767
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.342807587012601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8152 %
Double Excitation Contribution : 18.1848 %
||T1||/||T2|| : 2.1211
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 | 6 | | 0.900778 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.396007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.180903
Printed all double excitations greater than 0.085287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9192 %
Double Excitation Contribution : 85.0808 %
||T1||/||T2|| : 0.4188
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 | 6 | | 0.374507 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.894401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.077251
Printed all double excitations greater than 0.184478
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309608 8.424873
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309605 8.424788
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.790891318654275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4178 %
Double Excitation Contribution : 17.5822 %
||T1||/||T2|| : 2.1651
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 | 6 | | 0.904110 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.388514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.181569
Printed all double excitations greater than 0.083862
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.429739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2858809635 7.7792167374
2 0.6538260451 17.7915117209
3 1.3068281937 35.5606040754
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.814615641855113
@@ 7 2 -198.446670560257616
@@ 7 3 -197.793668411692892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2240 %
Double Excitation Contribution (+/-): 0.1182 % / 3.6578 %
||T1||/||T2|| : 5.0481
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 | 6 | | 0.975681 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.175638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196188
Printed all double excitations greater than 0.038864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3851 %
Double Excitation Contribution (+/-): 1.1236 % / 69.4913 %
||T1||/||T2|| : 0.6451
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 | 16 | | -0.137908 |
| 5 3 | 1 1 | 6 | | 0.517032 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.812607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.108416
Printed all double excitations greater than 0.168065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0621 %
Double Excitation Contribution (+/-): 0.7680 % / 93.1699 %
||T1||/||T2|| : 0.2540
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 | 15 | | 0.057944 |
| 1 7 | 2 1 | 16 | | -0.189989 |
| 5 3 | 1 1 | 6 | | 0.053856 |
| 5 3 | 2 1 | 7 | | 0.108655 |
| 5 3 | 3 1 | 8 | | 0.061320 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.544029 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | 0.776524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.049243
Printed all double excitations greater than 0.193843
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= 1.306828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286162 7.786875
2 0.657931 17.903208
3 1.309846 35.642734
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= 1.309846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286160 7.786801
2 0.657836 17.900623
3 1.309779 35.640909
Converged root to diff. 0.000067 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.790717245334065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2922 %
Double Excitation Contribution (+/-): 0.1183 % / 3.5895 %
||T1||/||T2|| : 5.0961
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 | 6 | | 0.976036 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.173729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2718 %
Double Excitation Contribution (+/-): 1.1295 % / 69.5987 %
||T1||/||T2|| : 0.6433
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 | 16 | | -0.138661 |
| 5 3 | 1 1 | 6 | | 0.515584 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.812975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.108207
Printed all double excitations greater than 0.168200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1658 %
Double Excitation Contribution (+/-): 0.7738 % / 93.0604 %
||T1||/||T2|| : 0.2563
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 | 15 | | 0.058251 |
| 1 7 | 2 1 | 16 | | -0.192613 |
| 5 3 | 1 1 | 6 | | 0.053965 |
| 5 3 | 2 1 | 7 | | 0.108543 |
| 5 3 | 3 1 | 8 | | 0.061232 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.547086 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | 0.773472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.049662
Printed all double excitations greater than 0.193736
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= 0.657836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287499 7.823258
2 0.675609 18.384264
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= 0.675609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287468 7.822392
2 0.675198 18.373065
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= 0.675198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287468 7.822402
2 0.675207 18.373320
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 -198.425289505585994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5639 %
Double Excitation Contribution (+/-): 0.1190 % / 3.3171 %
||T1||/||T2|| : 5.3012
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 | 6 | | 0.977446 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.165909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196534
Printed all double excitations greater than 0.037073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.7101 %
Double Excitation Contribution (+/-): 1.1529 % / 70.1370 %
||T1||/||T2|| : 0.6346
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 | 16 | | -0.141892 |
| 5 3 | 1 1 | 6 | | 0.508585 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.815087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.107164
Printed all double excitations greater than 0.168867
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288159 7.841202
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288159 7.841211
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 -198.812337404988966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6819 %
Double Excitation Contribution (+/-): 0.1193 % / 3.1988 %
||T1||/||T2|| : 5.3979
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 | 6 | | 0.978058 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.162402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196654
Printed all double excitations greater than 0.036432
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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= 1.393575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4323539760 11.7649501549
2 0.7642239647 20.7955919260
3 1.3911390433 37.8548189969
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.668142629427479
@@ 8 2 -198.336272640696563
@@ 8 3 -197.709357562093089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0373 %
Double Excitation Contribution : 99.9627 %
||T1||/||T2|| : 0.0193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.009975 |
| 2 7 | 2 1 | 11 | | 0.003997 |
| 3 6 | 1 1 | 8 | | -0.009975 |
| 3 6 | 2 1 | 9 | | -0.003997 |
| 6 3 | 1 1 | 5 | | -0.007517 |
| 7 2 | 1 1 | 3 | | 0.007517 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.702438 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.702438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.003865
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0812 %
Double Excitation Contribution : 99.9188 %
||T1||/||T2|| : 0.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.015407 |
| 3 6 | 1 1 | 8 | | -0.015407 |
| 6 3 | 1 1 | 5 | | -0.011053 |
| 7 2 | 1 1 | 3 | | -0.011053 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697491 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.005699
Printed all double excitations greater than 0.199919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7504 %
Double Excitation Contribution : 4.2496 %
||T1||/||T2|| : 4.7468
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 | 10 | | -0.683516 |
| 3 6 | 1 1 | 8 | | 0.683516 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.053341 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.096256 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.096256 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.053341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195704
Printed all double excitations greater than 0.041229
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= 1.391139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432412 11.766526
2 0.764411 20.800668
3 1.391136 37.854740
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.709360479020432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0374 %
Double Excitation Contribution : 99.9626 %
||T1||/||T2|| : 0.0193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.009977 |
| 2 7 | 2 1 | 11 | | 0.003997 |
| 3 6 | 1 1 | 8 | | -0.009977 |
| 3 6 | 2 1 | 9 | | -0.003997 |
| 6 3 | 1 1 | 5 | | -0.007517 |
| 7 2 | 1 1 | 3 | | 0.007517 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.702438 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.702438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.003865
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0812 %
Double Excitation Contribution : 99.9188 %
||T1||/||T2|| : 0.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.015412 |
| 3 6 | 1 1 | 8 | | -0.015412 |
| 6 3 | 1 1 | 5 | | -0.011056 |
| 7 2 | 1 1 | 3 | | -0.011056 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697486 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.005700
Printed all double excitations greater than 0.199919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7504 %
Double Excitation Contribution : 4.2496 %
||T1||/||T2|| : 4.7468
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 | 10 | | -0.683516 |
| 3 6 | 1 1 | 8 | | 0.683516 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.053341 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.096256 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.096256 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.053341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195704
Printed all double excitations greater than 0.041229
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= 0.764411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.445541 12.123781
2 0.803575 21.866393
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= 0.803575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444811 12.103910
2 0.801548 21.811233
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= 0.801548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444849 12.104946
2 0.801654 21.814128
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= 0.801654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444847 12.104892
2 0.801649 21.813976
Converged root to diff. 0.000006 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.298847716125863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0390 %
Double Excitation Contribution : 99.9610 %
||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 7 | 1 1 | 10 | | 0.010295 |
| 2 7 | 2 1 | 11 | | 0.004003 |
| 3 6 | 1 1 | 8 | | -0.010295 |
| 3 6 | 2 1 | 9 | | -0.004003 |
| 6 3 | 1 1 | 5 | | -0.007627 |
| 7 2 | 1 1 | 3 | | 0.007627 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.702456 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.702456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.003950
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1004 %
Double Excitation Contribution : 99.8996 %
||T1||/||T2|| : 0.0317
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 | 10 | | -0.017600 |
| 3 6 | 1 1 | 8 | | -0.017600 |
| 6 3 | 1 1 | 5 | | -0.012021 |
| 7 2 | 1 1 | 3 | | -0.012021 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.696128 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006336
Printed all double excitations greater than 0.199900
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.444847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451128 12.275806
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451024 12.272977
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451025 12.273024
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 -198.649471253513411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0397 %
Double Excitation Contribution : 99.9603 %
||T1||/||T2|| : 0.0199
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 | 10 | | 0.010423 |
| 2 7 | 2 1 | 11 | | 0.004008 |
| 3 6 | 1 1 | 8 | | -0.010423 |
| 3 6 | 2 1 | 9 | | -0.004008 |
| 6 3 | 1 1 | 5 | | -0.007684 |
| 7 2 | 1 1 | 3 | | 0.007684 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.702463 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.702463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.003986
Printed all double excitations greater than 0.199960
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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= 1.350723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4370470798 11.8926560072
2 0.6718589852 18.2822129800
3 1.3479405009 36.6793268610
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.663449525567302
@@ 8 2 -198.428637620244729
@@ 8 3 -197.752556104542748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1505 %
Double Excitation Contribution (+/-): 0.0504 % / 99.7991 %
||T1||/||T2|| : 0.0388
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 | 10 | | 0.020043 |
| 2 7 | 2 1 | 11 | | 0.008164 |
| 3 6 | 1 1 | 8 | | 0.020043 |
| 3 6 | 2 1 | 9 | | 0.008164 |
| 6 3 | 1 1 | 5 | | -0.014977 |
| 7 2 | 1 1 | 3 | | -0.014977 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701869 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.007759
Printed all double excitations greater than 0.199849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2620 %
Double Excitation Contribution (+/-): 0.0708 % / 99.6672 %
||T1||/||T2|| : 0.0513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.026992 |
| 3 6 | 1 1 | 8 | | -0.026992 |
| 6 3 | 1 1 | 5 | | 0.020196 |
| 7 2 | 1 1 | 3 | | -0.020196 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.696889 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.696889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.010237
Printed all double excitations greater than 0.199738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6744 %
Double Excitation Contribution (+/-): 0.3801 % / 0.9455 %
||T1||/||T2|| : 8.6276
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 | 10 | | 0.683988 |
| 3 6 | 1 1 | 8 | | 0.683988 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.044773 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.044773 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.033289 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.033289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023027
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= 1.347941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437111 11.894401
2 0.672076 18.288107
3 1.347936 36.679201
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 -197.752560720327580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1505 %
Double Excitation Contribution (+/-): 0.0504 % / 99.7991 %
||T1||/||T2|| : 0.0388
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 | 10 | | 0.020047 |
| 2 7 | 2 1 | 11 | | 0.008164 |
| 3 6 | 1 1 | 8 | | 0.020047 |
| 3 6 | 2 1 | 9 | | 0.008164 |
| 6 3 | 1 1 | 5 | | -0.014976 |
| 7 2 | 1 1 | 3 | | -0.014976 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701869 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.007759
Printed all double excitations greater than 0.199849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2622 %
Double Excitation Contribution (+/-): 0.0708 % / 99.6671 %
||T1||/||T2|| : 0.0513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.026999 |
| 3 6 | 1 1 | 8 | | -0.026999 |
| 6 3 | 1 1 | 5 | | 0.020204 |
| 7 2 | 1 1 | 3 | | -0.020204 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.696882 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.696882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.010240
Printed all double excitations greater than 0.199738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6744 %
Double Excitation Contribution (+/-): 0.3801 % / 0.9455 %
||T1||/||T2|| : 8.6276
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 | 10 | | 0.683988 |
| 3 6 | 1 1 | 8 | | 0.683988 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.044773 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.044773 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.033289 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.033289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023027
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= 0.672076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450772 12.266133
2 0.714479 19.441966
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= 0.714479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450013 12.245483
2 0.712304 19.382768
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= 0.712304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450052 12.246547
2 0.712416 19.385835
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= 0.712416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450050 12.246492
2 0.712411 19.385676
Converged root to diff. 0.000006 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.388086102221450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1572 %
Double Excitation Contribution (+/-): 0.0499 % / 99.7929 %
||T1||/||T2|| : 0.0397
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 | 10 | | 0.020684 |
| 2 7 | 2 1 | 11 | | 0.008183 |
| 3 6 | 1 1 | 8 | | 0.020684 |
| 3 6 | 2 1 | 9 | | 0.008183 |
| 6 3 | 1 1 | 5 | | -0.015208 |
| 7 2 | 1 1 | 3 | | -0.015208 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701872 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.007930
Printed all double excitations greater than 0.199843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3274 %
Double Excitation Contribution (+/-): 0.0709 % / 99.6018 %
||T1||/||T2|| : 0.0573
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 | 10 | | 0.031120 |
| 3 6 | 1 1 | 8 | | -0.031120 |
| 6 3 | 1 1 | 5 | | 0.022123 |
| 7 2 | 1 1 | 3 | | -0.022123 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.695265 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.695265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.011443
Printed all double excitations greater than 0.199672
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454560 12.369219
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454486 12.367206
Converged root to diff. 0.000074 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.646010138898163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1593 %
Double Excitation Contribution (+/-): 0.0497 % / 99.7910 %
||T1||/||T2|| : 0.0399
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 | 10 | | 0.020862 |
| 2 7 | 2 1 | 11 | | 0.008193 |
| 3 6 | 1 1 | 8 | | 0.020862 |
| 3 6 | 2 1 | 9 | | 0.008193 |
| 6 3 | 1 1 | 5 | | -0.015293 |
| 7 2 | 1 1 | 3 | | -0.015293 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701872 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.007982
Printed all double excitations greater than 0.199841
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6892105802
Total MP2 energy: -199.0839960904
Total CC2 energy: -199.0888644981
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0292905 | 28.00842 | 225903.162 | 92.27 |
| ^1Ag | 2 | 1.5353178 | 41.77812 | 336963.303 | 95.64 |
| ^1Ag | 3 | 1.5497854 | 42.17181 | 340138.579 | 71.89 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9300099 | 25.30686 | 204113.588 | 98.96 |
| ^3Ag | 2 | 1.3860713 | 37.71692 | 304207.481 | 99.73 |
| ^3Ag | 3 | 1.4681431 | 39.95021 | 322220.157 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1971477 | 5.36466 | 43268.911 | 96.20 |
| ^1B3u | 2 | 1.3935440 | 37.92026 | 305847.550 | 94.33 |
| ^1B3u | 3 | 1.6265254 | 44.26001 | 356981.056 | 97.07 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1454658 | 3.95832 | 31926.046 | 98.97 |
| ^3B3u | 2 | 1.3637244 | 37.10883 | 299302.901 | 98.22 |
| ^3B3u | 3 | 1.6034531 | 43.63218 | 351917.266 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1971477 | 5.36466 | 43268.911 | 96.20 |
| ^1B2u | 2 | 1.3935440 | 37.92026 | 305847.550 | 94.33 |
| ^1B2u | 3 | 1.6265254 | 44.26001 | 356981.056 | 97.07 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1454658 | 3.95832 | 31926.046 | 98.97 |
| ^3B2u | 2 | 1.3637244 | 37.10883 | 299302.901 | 98.22 |
| ^3B2u | 3 | 1.6034531 | 43.63218 | 351917.266 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.5239344 | 41.46836 | 334464.928 | 97.35 |
| ^1B1g | 2 | 1.5353175 | 41.77812 | 336963.250 | 94.49 |
| ^1B1g | 3 | 1.5523487 | 42.24156 | 340701.146 | 26.84 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4681430 | 39.95020 | 322220.143 | 99.54 |
| ^3B1g | 2 | 1.5230504 | 41.44431 | 334270.925 | 98.32 |
| ^3B1g | 3 | 1.5528976 | 42.25649 | 340821.629 | 61.29 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6219279 | 16.92352 | 136497.395 | 97.17 |
| ^1B1u | 2 | 1.2788570 | 34.79947 | 280676.671 | 89.54 |
| ^1B1u | 3 | 1.3909349 | 37.84927 | 305274.932 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2975622 | 8.09708 | 65307.352 | 99.60 |
| ^3B1u | 2 | 1.1792659 | 32.08946 | 258818.942 | 98.95 |
| ^3B1u | 3 | 1.2908438 | 35.12565 | 283307.457 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3408867 | 9.27600 | 74815.979 | 94.83 |
| ^1B2g | 2 | 1.5240908 | 41.47262 | 334499.259 | 91.77 |
| ^1B2g | 3 | 1.5666486 | 42.63068 | 343839.620 | 88.65 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3020700 | 8.21974 | 66296.695 | 98.77 |
| ^3B2g | 2 | 1.4733997 | 40.09325 | 323373.855 | 98.82 |
| ^3B2g | 3 | 1.5609454 | 42.47549 | 342587.918 | 95.39 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3408867 | 9.27600 | 74815.979 | 94.83 |
| ^1B3g | 2 | 1.5240908 | 41.47262 | 334499.259 | 91.77 |
| ^1B3g | 3 | 1.5666486 | 42.63068 | 343839.620 | 88.65 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3020700 | 8.21974 | 66296.695 | 98.77 |
| ^3B3g | 2 | 1.4733997 | 40.09325 | 323373.855 | 98.82 |
| ^3B3g | 3 | 1.5609454 | 42.47549 | 342587.918 | 95.39 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3836103 | 37.64995 | 303667.347 | 96.16 |
| ^1Au | 2 | 1.3909368 | 37.84932 | 305275.347 | 95.89 |
| ^1Au | 3 | 1.7073789 | 46.46014 | 374726.362 | 55.48 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3450469 | 36.60059 | 295203.679 | 98.69 |
| ^3Au | 2 | 1.3840081 | 37.66078 | 303754.674 | 98.34 |
| ^3Au | 3 | 1.6883417 | 45.94211 | 370548.165 | 93.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0595739491
2 ^1Ag -197.5535467089
3 ^1Ag -197.5390790835
1 ^3Ag -198.1588545510
2 ^3Ag -197.7027932160
3 ^3Ag -197.6207214243
1 ^1B3u -198.8917168328
2 ^1B3u -197.6953205129
3 ^1B3u -197.4623391113
1 ^3B3u -198.9433987269
2 ^3B3u -197.7251401266
3 ^3B3u -197.4854114402
1 ^1B2u -198.8917168328
2 ^1B2u -197.6953205129
3 ^1B2u -197.4623391113
1 ^3B2u -198.9433987269
2 ^3B2u -197.7251401266
3 ^3B2u -197.4854114402
1 ^1B1g -197.5649301404
2 ^1B1g -197.5535469503
3 ^1B1g -197.5365158436
1 ^3B1g -197.6207214878
2 ^3B1g -197.5658140846
3 ^3B1g -197.5359668796
1 ^1B1u -198.4669365979
2 ^1B1u -197.8100074751
3 ^1B1u -197.6979295496
1 ^3B1u -198.7913023059
2 ^3B1u -197.9095986167
3 ^3B1u -197.7980207313
1 ^1B2g -198.7479778113
2 ^1B2g -197.5647737202
3 ^1B2g -197.5222159016
1 ^3B2g -198.7867945281
2 ^3B2g -197.6154647900
3 ^3B2g -197.5279190756
1 ^1B3g -198.7479778113
2 ^1B3g -197.5647737202
3 ^1B3g -197.5222159016
1 ^3B3g -198.7867945281
2 ^3B3g -197.6154647900
3 ^3B3g -197.5279190756
1 ^1Au -197.7052542477
2 ^1Au -197.6979276608
3 ^1Au -197.3814855503
1 ^3Au -197.7438175577
2 ^3Au -197.7048563552
3 ^3Au -197.4005228148
Total SCF energy: -198.6892105802
Total RSTAR energy: -199.0888644981
Total CCSD energy: -199.0919635890
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5035717 | 13.70288 | 110521.219 | 0.09 |
| ^1Ag | 2 | 0.5112073 | 13.91066 | 112197.030 | 0.49 |
| ^1Ag | 3 | 0.9206000 | 25.05080 | 202048.347 | 61.46 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9207377 | 25.05455 | 202078.568 | 98.55 |
| ^3Ag | 2 | 1.3760690 | 37.44474 | 302012.231 | 99.46 |
| ^3Ag | 3 | 1.4594198 | 39.71283 | 320305.618 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1923334 | 5.23366 | 42212.312 | 93.79 |
| ^1B3u | 2 | 0.9801702 | 26.67179 | 215122.495 | 4.95 |
| ^1B3u | 3 | 1.3888198 | 37.79171 | 304810.701 | 69.51 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1426322 | 3.88122 | 31304.139 | 98.65 |
| ^3B3u | 2 | 0.9263177 | 25.20639 | 203303.243 | 11.29 |
| ^3B3u | 3 | 1.3221237 | 35.97682 | 290172.601 | 14.37 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1923334 | 5.23366 | 42212.312 | 93.79 |
| ^1B2u | 2 | 0.9801702 | 26.67179 | 215122.495 | 4.95 |
| ^1B2u | 3 | 1.3888198 | 37.79171 | 304810.701 | 69.51 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1426322 | 3.88122 | 31304.139 | 98.65 |
| ^3B2u | 2 | 0.9263177 | 25.20639 | 203303.243 | 11.29 |
| ^3B2u | 3 | 1.3221237 | 35.97682 | 290172.601 | 14.37 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5035713 | 13.70287 | 110521.117 | 0.05 |
| ^1B1g | 2 | 1.0534044 | 28.66459 | 231195.536 | 0.26 |
| ^1B1g | 3 | 1.5200364 | 41.36229 | 333609.417 | 97.68 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4896309 | 13.32353 | 107461.562 | 0.18 |
| ^3B1g | 2 | 0.9745703 | 26.51941 | 213893.445 | 0.85 |
| ^3B1g | 3 | 1.4594198 | 39.71283 | 320305.618 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6195292 | 16.85825 | 135970.939 | 95.18 |
| ^1B1u | 2 | 1.0236035 | 27.85367 | 224655.006 | 9.92 |
| ^1B1u | 3 | 1.2709542 | 34.58442 | 278942.195 | 71.60 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2889171 | 7.86183 | 63409.966 | 99.54 |
| ^3B1u | 2 | 0.5542401 | 15.08164 | 121641.650 | 0.44 |
| ^3B1u | 3 | 1.1636553 | 31.66467 | 255392.824 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3191656 | 8.68494 | 70048.756 | 87.60 |
| ^1B2g | 2 | 0.8624464 | 23.46836 | 189285.101 | 11.56 |
| ^1B2g | 3 | 1.4072911 | 38.29434 | 308864.696 | 3.27 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2927258 | 7.96547 | 64245.881 | 97.74 |
| ^3B2g | 2 | 0.7859310 | 21.38627 | 172491.919 | 23.32 |
| ^3B2g | 3 | 1.4297390 | 38.90518 | 313791.428 | 20.70 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3191656 | 8.68494 | 70048.756 | 87.60 |
| ^1B3g | 2 | 0.8624464 | 23.46836 | 189285.101 | 11.56 |
| ^1B3g | 3 | 1.4072911 | 38.29434 | 308864.696 | 3.27 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2927258 | 7.96547 | 64245.881 | 97.74 |
| ^3B3g | 2 | 0.7859310 | 21.38627 | 172491.919 | 23.32 |
| ^3B3g | 3 | 1.4297390 | 38.90518 | 313791.428 | 20.70 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5487752 | 14.93293 | 120442.230 | 0.05 |
| ^1Au | 2 | 1.0009493 | 27.23721 | 219682.967 | 0.29 |
| ^1Au | 3 | 1.3935749 | 37.92110 | 305854.333 | 96.67 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5519041 | 15.01807 | 121128.947 | 0.20 |
| ^3Au | 2 | 0.9120537 | 24.81824 | 200172.658 | 0.89 |
| ^3Au | 3 | 1.3507233 | 36.75505 | 296449.489 | 98.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5883918599
2 ^1Ag -198.5807562992
3 ^1Ag -198.1713635720
1 ^3Ag -198.1712258787
2 ^3Ag -197.7158946020
3 ^3Ag -197.6325437956
1 ^1B3u -198.8996301405
2 ^1B3u -198.1117933734
3 ^1B3u -197.7031438354
1 ^3B3u -198.9493314372
2 ^3B3u -198.1656458465
3 ^3B3u -197.7698399237
1 ^1B2u -198.8996301405
2 ^1B2u -198.1117933734
3 ^1B2u -197.7031438354
1 ^3B2u -198.9493314372
2 ^3B2u -198.1656458465
3 ^3B2u -197.7698399237
1 ^1B1g -198.5883923217
2 ^1B1g -198.0385592081
3 ^1B1g -197.5719272269
1 ^3B1g -198.6023326798
2 ^3B1g -198.1173933349
3 ^3B1g -197.6325437957
1 ^1B1u -198.4724343999
2 ^1B1u -198.0683600581
3 ^1B1u -197.8210094203
1 ^3B1u -198.8030465214
2 ^3B1u -198.5377234449
3 ^3B1u -197.9283082499
1 ^1B2g -198.7727979715
2 ^1B2g -198.2295172022
3 ^1B2g -197.6846724724
1 ^3B2g -198.7992378138
2 ^3B2g -198.3060325703
3 ^3B2g -197.6622246293
1 ^1B3g -198.7727979715
2 ^1B3g -198.2295172022
3 ^1B3g -197.6846724724
1 ^3B3g -198.7992378138
2 ^3B3g -198.3060325703
3 ^3B3g -197.6622246293
1 ^1Au -198.5431884068
2 ^1Au -198.0910143345
3 ^1Au -197.6983886968
1 ^3Au -198.5400594928
2 ^3Au -198.1799098419
3 ^3Au -197.7412403187
Total SCF energy: -198.6892105802
Total RSTAR energy: -199.0919635890
Total CC3 energy: -199.1004966054
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3971367 | 10.80664 | 87161.430 | 0.07 |
| ^1Ag | 2 | 0.4092080 | 11.13512 | 89810.780 | 0.36 |
| ^1Ag | 3 | 0.8384216 | 22.81461 | 184012.278 | 35.45 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9201372 | 25.03821 | 201946.776 | 98.34 |
| ^3Ag | 2 | 1.3718263 | 37.32929 | 301081.074 | 99.25 |
| ^3Ag | 3 | 1.4539024 | 39.56270 | 319094.685 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1903389 | 5.17938 | 41774.555 | 92.32 |
| ^1B3u | 2 | 0.8679922 | 23.61927 | 190502.277 | 5.35 |
| ^1B3u | 3 | 1.2807625 | 34.85132 | 281094.871 | 2.05 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1425887 | 3.88004 | 31294.606 | 98.40 |
| ^3B3u | 2 | 0.8129216 | 22.12072 | 178415.674 | 11.30 |
| ^3B3u | 3 | 1.1833383 | 32.20027 | 259712.728 | 4.01 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1903389 | 5.17938 | 41774.555 | 92.32 |
| ^1B2u | 2 | 0.8679922 | 23.61927 | 190502.277 | 5.35 |
| ^1B2u | 3 | 1.2807625 | 34.85132 | 281094.871 | 2.05 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1425887 | 3.88004 | 31294.606 | 98.40 |
| ^3B2u | 2 | 0.8129216 | 22.12072 | 178415.674 | 11.30 |
| ^3B2u | 3 | 1.1833383 | 32.20027 | 259712.728 | 4.01 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3971363 | 10.80663 | 87161.333 | 0.04 |
| ^1B1g | 2 | 0.8628918 | 23.48048 | 189382.865 | 0.10 |
| ^1B1g | 3 | 1.5149637 | 41.22426 | 332496.103 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3777977 | 10.28040 | 82917.007 | 0.14 |
| ^3B1g | 2 | 0.7886984 | 21.46157 | 173099.283 | 0.34 |
| ^3B1g | 3 | 1.4539024 | 39.56270 | 319094.685 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6051279 | 16.46637 | 132810.222 | 94.41 |
| ^1B1u | 2 | 0.8016492 | 21.81398 | 175941.654 | 0.10 |
| ^1B1u | 3 | 0.8532446 | 23.21797 | 187265.551 | 4.44 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2902854 | 7.89907 | 63710.281 | 99.51 |
| ^3B1u | 2 | 0.4572230 | 12.44167 | 100348.847 | 0.58 |
| ^3B1u | 3 | 1.1579895 | 31.51050 | 254149.307 | 96.64 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3096053 | 8.42479 | 67950.506 | 82.42 |
| ^1B2g | 2 | 0.7576890 | 20.61777 | 166293.516 | 14.92 |
| ^1B2g | 3 | 1.2921739 | 35.16184 | 283599.380 | 1.77 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2881592 | 7.84121 | 63243.634 | 96.68 |
| ^3B2g | 2 | 0.6752071 | 18.37332 | 148190.828 | 28.71 |
| ^3B2g | 3 | 1.3097794 | 35.64091 | 287463.340 | 6.17 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3096053 | 8.42479 | 67950.506 | 82.42 |
| ^1B3g | 2 | 0.7576890 | 20.61777 | 166293.516 | 14.92 |
| ^1B3g | 3 | 1.2921739 | 35.16184 | 283599.380 | 1.77 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2881592 | 7.84121 | 63243.634 | 96.68 |
| ^3B3g | 2 | 0.6752071 | 18.37332 | 148190.828 | 28.71 |
| ^3B3g | 3 | 1.3097794 | 35.64091 | 287463.340 | 6.17 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4510254 | 12.27302 | 98988.622 | 0.04 |
| ^1Au | 2 | 0.8016489 | 21.81398 | 175941.593 | 0.10 |
| ^1Au | 3 | 1.3911361 | 37.85474 | 305319.086 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4544865 | 12.36721 | 99748.249 | 0.16 |
| ^3Au | 2 | 0.7124105 | 19.38568 | 156356.031 | 0.33 |
| ^3Au | 3 | 1.3479359 | 36.67920 | 295837.729 | 98.67 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.7033599042
2 ^1Ag -198.6912885794
3 ^1Ag -198.2620749688
1 ^3Ag -198.1803593806
2 ^3Ag -197.7286702793
3 ^3Ag -197.6465942280
1 ^1B3u -198.9101577256
2 ^1B3u -198.2325043581
3 ^1B3u -197.8197341213
1 ^3B3u -198.9579078873
2 ^3B3u -198.2875749748
3 ^3B3u -197.9171583382
1 ^1B2u -198.9101577256
2 ^1B2u -198.2325043581
3 ^1B2u -197.8197341213
1 ^3B2u -198.9579078873
2 ^3B2u -198.2875749748
3 ^3B2u -197.9171583382
1 ^1B1g -198.7033603493
2 ^1B1g -198.2376047714
3 ^1B1g -197.5855328770
1 ^3B1g -198.7226989183
2 ^3B1g -198.3117982311
3 ^3B1g -197.6465942280
1 ^1B1u -198.4953687029
2 ^1B1u -198.2988474387
3 ^1B1u -198.2472519665
1 ^3B1u -198.8102112032
2 ^3B1u -198.6432736128
3 ^3B1u -197.9425071493
1 ^1B2g -198.7908913187
2 ^1B2g -198.3428075870
3 ^1B2g -197.8083227398
1 ^3B2g -198.8123374050
2 ^3B2g -198.4252895056
3 ^3B2g -197.7907172453
1 ^1B3g -198.7908913187
2 ^1B3g -198.3428075870
3 ^1B3g -197.8083227398
1 ^3B3g -198.8123374050
2 ^3B3g -198.4252895056
3 ^3B3g -197.7907172453
1 ^1Au -198.6494712535
2 ^1Au -198.2988477161
3 ^1Au -197.7093604790
1 ^3Au -198.6460101389
2 ^3Au -198.3880861022
3 ^3Au -197.7525607203
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1576.055 297.293
Date and time (Linux) : Wed Oct 9 10:07:24 2019
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 26 minutes 16 seconds
Total wall time used in DALTON: 4 minutes 57 seconds
Date and time (Linux) : Wed Oct 9 10:07:24 2019
Host name : nazare073.cluster
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