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BSE-PES/Data/diatomics/LIH/TZ/lih_lih-15.out
Pierre-Francois Loos 1f055f22a6 data
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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 17:22:11 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.18840597 Isotope 1
1 : 0.00000000 0.00000000 1.31159403 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 4.0000 65 50
----------------------------------------------------------------------
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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1884059732
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3115940268
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.555237 0.000000 1.000000 0.000000
IC 0.555237 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 910204.79 MHz ( 30.361164 cm-1)
@ Nuclear repulsion energy : 2.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
--------------------------------------
au Debye C m (/(10**-30)
z 0.74637611 1.89709871 6.32804016
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.27 seconds
Total wall time used in HERMIT: 0.07 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.557602 -0.520909 -0.156203 -0.069286
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:22:11 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
CO/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 EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ 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 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 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 -7.68540427866 1.06D+00 -7.69D+00 2 0 0 0
Virial theorem: -V/T = 1.861596
@ MULPOP Li 0.48; H -0.48;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.73076476141 2.06D-01 -4.54D-02 2 0 0 0
Virial theorem: -V/T = 1.898838
@ MULPOP Li -0.12; H 0.12;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.73686992018 6.23D-02 -6.11D-03 2 0 0 0
Virial theorem: -V/T = 1.903009
@ MULPOP Li -0.27; H 0.27;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.73836350940 2.26D-02 -1.49D-03 2 0 0 0
Virial theorem: -V/T = 1.904373
@ MULPOP Li -0.27; H 0.27;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.73869193550 4.91D-03 -3.28D-04 2 0 0 0
Virial theorem: -V/T = 1.904836
@ MULPOP Li -0.26; H 0.26;
-----------------------------------------------------------------------------
@ 6 -7.73871126112 7.24D-04 -1.93D-05 2 0 0 0
Virial theorem: -V/T = 1.904901
@ MULPOP Li -0.26; H 0.26;
-----------------------------------------------------------------------------
@ 7 -7.73871160574 6.01D-05 -3.45D-07 2 0 0 0
Virial theorem: -V/T = 1.904916
@ MULPOP Li -0.26; H 0.26;
-----------------------------------------------------------------------------
@ 8 -7.73871160691 5.13D-06 -1.17D-09 2 0 0 0
Virial theorem: -V/T = 1.904917
@ MULPOP Li -0.26; H 0.26;
-----------------------------------------------------------------------------
@ 9 -7.73871160692 8.05D-07 -6.44D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.738711606917 8.05D-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 : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.48466607 -0.31142399 0.00616076 0.06319475 0.10742144
0.21113139 0.23608471 0.24225619 0.38160377 0.56254467
0.64913617 0.73505694 0.75798593 0.78744413 1.07852644
1.32088199 1.75482610 2.03977419 2.59722324 3.73077848
4.69994251 4.79018343
2 B1 0.03717091 0.12722692 0.23640923 0.37255243 0.71179336
0.74367481 0.76847512 0.94067281 1.73689644 3.75339944
4.67422044
3 B2 0.03717091 0.12722692 0.23640923 0.37255243 0.71179336
0.74367481 0.76847512 0.94067281 1.73689644 3.75339944
4.67422044
4 A2 0.23608471 0.73505694 0.78744413 3.73077848
E(LUMO) : 0.00616076 au (symmetry 1)
- E(HOMO) : -0.31142399 au (symmetry 1)
------------------------------------------
gap : 0.31758475 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.173 0.022
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.738711606917
@ Nuclear repulsion: 2.000000000000
@ Electronic energy: -9.738711606917
@ Final gradient norm: 0.000000805352
Date and time (Linux) : Wed Oct 9 17:22:11 2019
Host name : nazare078.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 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9979 0.0298 -0.0449 0.0055 0.1233 -0.0346 -0.0000
2 Li :s 0.0415 1.5691 -0.0388 0.0846 1.2907 -0.2562 -0.0000
3 Li :s -0.0228 -0.2985 0.0375 2.9542 0.3851 1.1996 0.0000
4 Li :s -0.0209 -0.7266 1.2326 -1.0258 -3.1350 0.6621 -0.0000
5 Li :pz -0.0328 1.4761 -0.2710 0.7631 -1.5081 0.1585 -0.0000
6 Li :pz 0.0194 -0.6316 0.1298 1.3103 0.0465 -0.2985 0.0000
7 Li :pz 0.0125 -0.5727 -0.4409 -1.7531 1.0026 0.2703 0.0000
8 Li :dxx 0.0023 -0.0227 0.0158 0.0481 0.0406 0.2641 0.1261
9 Li :dyy 0.0023 -0.0227 0.0158 0.0481 0.0406 0.2641 -0.1261
10 Li :dzz 0.0028 0.0241 0.0146 0.0227 -0.0453 0.0179 0.0000
11 Li :dxx -0.0001 -0.0357 -0.1055 -0.1218 0.3444 -0.4641 -0.5846
12 Li :dyy -0.0001 -0.0357 -0.1055 -0.1218 0.3444 -0.4641 0.5846
13 Li :dzz 0.0014 -0.0202 -0.0288 0.2662 0.5079 0.7250 0.0000
14 Li :fxxz 0.0018 -0.0085 0.0029 0.0410 0.0421 0.1656 0.0250
15 Li :fyyz 0.0018 -0.0085 0.0029 0.0410 0.0421 0.1656 -0.0250
16 Li :fzzz 0.0015 0.0014 0.0048 0.0627 0.0387 0.1527 0.0000
17 H :s 0.1383 0.9368 -0.1388 0.0690 -0.1033 0.3031 0.0000
18 H :s -0.0559 -0.2511 -0.0088 0.3855 0.5360 0.4543 0.0000
19 H :s -0.0712 -0.3416 -0.2986 -3.1777 -0.1469 -3.0408 -0.0000
20 H :pz -0.0100 -0.0093 0.0035 0.0011 -0.0010 0.0005 0.0000
21 H :pz 0.0000 -0.0253 0.0177 -0.0598 -0.1353 -0.1786 -0.0000
22 H :dxx -0.0013 0.0050 0.0014 -0.0110 -0.0092 0.0092 -0.0053
23 H :dyy -0.0013 0.0050 0.0014 -0.0110 -0.0092 0.0092 0.0053
24 H :dzz 0.0014 0.0101 -0.0033 -0.0106 0.0044 0.0166 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0932 -0.2559 0.2262 0.0459 -0.0000
2 Li :s -0.6442 -0.1879 0.9011 0.3839 -0.0000
3 Li :s 10.7222 0.8918 -18.0283 -4.7232 -0.0000
4 Li :s -0.3515 2.3250 -0.3428 0.1162 -0.0000
5 Li :pz 0.0921 1.6255 -5.0073 -3.7623 -0.0000
6 Li :pz 4.5082 -0.5508 -1.7030 0.3230 0.0000
7 Li :pz -1.1588 -0.7624 2.4716 1.8205 0.0000
8 Li :dxx 0.2112 -0.0958 -0.5732 0.6306 0.6190
9 Li :dyy 0.2112 -0.0958 -0.5732 0.6306 -0.6190
10 Li :dzz 0.0731 0.2254 -0.1283 -0.3268 -0.0000
11 Li :dxx -0.5473 -0.8375 1.0510 -0.0530 -0.3965
12 Li :dyy -0.5473 -0.8375 1.0510 -0.0530 0.3965
13 Li :dzz 0.9148 -1.1074 -0.9625 0.3582 0.0000
14 Li :fxxz 0.1912 -0.1568 -0.6213 0.1223 -0.2657
15 Li :fyyz 0.1912 -0.1568 -0.6213 0.1223 0.2657
16 Li :fzzz 0.2311 -0.1414 -0.5798 0.2155 -0.0000
17 H :s -0.8149 0.4345 0.4350 -0.1159 0.0000
18 H :s 1.5657 -1.5175 -2.8487 -0.0650 0.0000
19 H :s -11.6361 1.0859 21.5758 3.3136 0.0000
20 H :pz 0.0205 0.0012 -0.0175 0.0120 0.0000
21 H :pz -0.1378 0.3262 0.3216 -0.4028 0.0000
22 H :dxx -0.0369 0.0284 0.0490 0.0465 0.0018
23 H :dyy -0.0369 0.0284 0.0490 0.0465 -0.0018
24 H :dzz -0.0475 -0.0038 0.0713 0.0718 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.4035 -0.4456 -0.3634 -3.4821 -2.4640 1.3947 -0.0000
2 Li :px -0.5226 -1.5243 0.3610 3.9869 1.3596 -0.7170 0.0000
3 Li :px 0.9976 1.2937 0.0742 0.5743 0.9269 -0.5393 0.0000
4 Li :dxz 0.0319 -0.0402 -0.4300 0.1137 -1.7945 -0.0318 -0.0000
5 Li :dxz -0.0957 0.1993 1.2045 0.0151 0.9616 0.1922 0.0000
6 Li :fxxx 0.0152 0.0602 0.0293 -0.1964 0.0876 -0.1909 -0.2041
7 Li :fxyy 0.0152 0.0602 0.0293 -0.1964 0.0876 -0.1909 0.6124
8 Li :fxzz 0.0208 0.0483 -0.0819 -0.1941 -0.1955 0.6709 0.0000
9 H :px 0.0037 -0.0055 -0.0104 -0.0104 -0.0650 0.0359 -0.0000
10 H :px -0.0117 0.0164 0.2373 -0.0551 0.5783 -0.4363 -0.0000
11 H :dxz -0.0002 -0.0020 -0.0124 0.0077 -0.0151 -0.0041 0.0000
Orbital 8 9 10
1 Li :px -5.3062 10.9299 -3.0894
2 Li :px 1.2667 -5.8404 1.2420
3 Li :px 2.4670 -4.1596 1.2905
4 Li :dxz 0.1730 1.9804 -0.0643
5 Li :dxz -0.0483 -0.5377 0.0919
6 Li :fxxx 0.4224 -0.2504 0.1332
7 Li :fxyy 0.4224 -0.2504 0.1332
8 Li :fxzz 0.4652 0.3184 0.2358
9 H :px 0.0148 0.1142 0.4961
10 H :px -0.1671 -3.0207 -0.1432
11 H :dxz -0.0200 0.0697 -1.0329
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.4035 -0.4456 -0.3634 -3.4821 -2.4640 1.3947 0.0000
2 Li :py -0.5226 -1.5243 0.3610 3.9869 1.3596 -0.7170 -0.0000
3 Li :py 0.9976 1.2937 0.0742 0.5743 0.9269 -0.5393 0.0000
4 Li :dyz 0.0319 -0.0402 -0.4300 0.1137 -1.7945 -0.0318 -0.0000
5 Li :dyz -0.0957 0.1993 1.2045 0.0151 0.9616 0.1922 0.0000
6 Li :fxxy 0.0152 0.0602 0.0293 -0.1964 0.0876 -0.1909 0.6124
7 Li :fyyy 0.0152 0.0602 0.0293 -0.1964 0.0876 -0.1909 -0.2041
8 Li :fyzz 0.0208 0.0483 -0.0819 -0.1941 -0.1955 0.6709 0.0000
9 H :py 0.0037 -0.0055 -0.0104 -0.0104 -0.0650 0.0359 -0.0000
10 H :py -0.0117 0.0164 0.2373 -0.0551 0.5783 -0.4363 -0.0000
11 H :dyz -0.0002 -0.0020 -0.0124 0.0077 -0.0151 -0.0041 0.0000
Orbital 8 9 10
1 Li :py -5.3062 10.9299 -3.0894
2 Li :py 1.2667 -5.8404 1.2420
3 Li :py 2.4670 -4.1596 1.2905
4 Li :dyz 0.1730 1.9804 -0.0643
5 Li :dyz -0.0483 -0.5377 0.0919
6 Li :fxxy 0.4224 -0.2504 0.1332
7 Li :fyyy 0.4224 -0.2504 0.1332
8 Li :fyzz 0.4652 0.3184 0.2358
9 H :py 0.0148 0.1142 0.4961
10 H :py -0.1671 -3.0207 -0.1432
11 H :dyz -0.0200 0.0697 -1.0329
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2523 -1.2380 -0.7740 -0.3400
2 Li :dxy 1.1692 0.7931 0.4372 0.1580
3 Li :fxyz -0.0499 0.5313 -0.8536 -0.2165
4 H :dxy 0.0106 -0.0036 0.0337 1.0616
Total CPU time used in SIRIUS : 0.24 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:22:11 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster MP2 energy : -7.7885682312289566
Iter. 1: Coupled cluster CC2 energy : -7.7885655796984850
Iter. 2: Coupled cluster CC2 energy : -7.7887064198288654
Iter. 3: Coupled cluster CC2 energy : -7.7887094277780093
Iter. 4: Coupled cluster CC2 energy : -7.7887069514786305
Iter. 5: Coupled cluster CC2 energy : -7.7887074550982538
Iter. 6: Coupled cluster CC2 energy : -7.7887074609787188
CC2 energy converged to within 0.10D-07 is -7.788707460979
Final 2-norm of the CC vector function: 1.05818322D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7387116069
Total MP2 energy: -7.7885682312
Total CC2 energy: -7.7887074610
+--------------------------------------------+
! 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: 1576
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1310721540 3.5666547412
2 0.2385936908 6.4924645896
3 0.2553394726 6.9481404933
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.657635306998232
@@ 1 2 -7.550113770209427
@@ 1 3 -7.533367988362176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7138 %
Double Excitation Contribution : 3.2862 %
||T1||/||T2|| : 5.4250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.864777 |
| 1 1 | 2 2 | 24 | | -0.220578 |
| 1 1 | 3 2 | 25 | | 0.377471 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.064431 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.085244 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.068326 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.064130 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.055126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196686
Printed all double excitations greater than 0.036256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8550 %
Double Excitation Contribution : 4.1450 %
||T1||/||T2|| : 4.8089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.914243 |
| 1 1 | 3 2 | 25 | | 0.287032 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.053806 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.096088 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.048999 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.059999 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.102719 |
| 1 1 1 1 | 7 2 2 2 | 29 24 | 430 | 0.044629 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.056205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195811
Printed all double excitations greater than 0.040719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7735 %
Double Excitation Contribution : 4.2265 %
||T1||/||T2|| : 4.7603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.440178 |
| 1 1 | 3 2 | 25 | | 0.824269 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.050181 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.043517 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.076946 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.050445 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.075558 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.063901 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.072718 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.057710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.195728
Printed all double excitations greater than 0.041117
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1111557441 3.0247016612
2 0.2142416430 5.8298116618
3 0.2551222440 6.9422294024
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.677551716830787
@@ 1 2 -7.574465817965031
@@ 1 3 -7.533585216963442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5115 %
Double Excitation Contribution (+/-): 0.0111 % / 0.4773 %
||T1||/||T2|| : 14.2730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.819328 |
| 1 1 | 2 2 | 24 | | -0.357725 |
| 1 1 | 3 2 | 25 | | 0.315775 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.022995 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026299 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.027823 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.016144 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.027086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2388 %
Double Excitation Contribution (+/-): 0.0063 % / 0.7549 %
||T1||/||T2|| : 11.4177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.306687 |
| 1 1 | 2 2 | 24 | | 0.780860 |
| 1 1 | 3 2 | 25 | | 0.364659 |
| 1 1 | 6 2 | 28 | | -0.337019 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.046278 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.017708 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.021811 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.022908 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.030140 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.025755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9388 %
Double Excitation Contribution (+/-): 0.0094 % / 1.0518 %
||T1||/||T2|| : 9.6555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.457896 |
| 1 1 | 3 2 | 25 | | 0.835307 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039151 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.026846 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.024835 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.031124 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.039892 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032140 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.035989 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.028100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020603
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
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 0.1756834654 4.7805902761
2 0.2630041379 7.1567066455
3 0.3439266489 9.3587201838
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.613023995588166
@@ 2 2 -7.525703323068349
@@ 2 3 -7.444780812059044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6608 %
Double Excitation Contribution : 4.3392 %
||T1||/||T2|| : 4.6953
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 | 12 | | 0.782024 |
| 2 1 | 2 2 | 13 | | -0.558882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.071104 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.079729 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067830 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.072154 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.055538 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047705 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044631 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.041661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5545 %
Double Excitation Contribution : 4.4455 %
||T1||/||T2|| : 4.6362
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 | 12 | | 0.578097 |
| 2 1 | 2 2 | 13 | | 0.752427 |
| 2 1 | 4 2 | 15 | | 0.225305 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.057796 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077095 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.045145 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.068943 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.057999 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.064775 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.061753 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063939 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.055930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195504
Printed all double excitations greater than 0.042169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9285 %
Double Excitation Contribution : 4.0715 %
||T1||/||T2|| : 4.8540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.966782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.061102 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.085786 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065434 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.100040 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.048780 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195886
Printed all double excitations greater than 0.040356
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
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 0.1489584553 4.0533657590
2 0.2526612010 6.8752610161
3 0.3275792297 8.9138842784
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.639749005660340
@@ 2 2 -7.536046259952244
@@ 2 3 -7.461128231284939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4922 %
Double Excitation Contribution (+/-): 0.0081 % / 0.4997 %
||T1||/||T2|| : 13.9978
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 | 12 | | 0.668340 |
| 2 1 | 2 2 | 13 | | -0.646145 |
| 2 1 | 3 2 | 14 | | 0.255976 |
| 2 1 | 4 2 | 15 | | -0.233338 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019434 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.025866 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.020235 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.026624 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.020321 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016102 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.017281 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.015976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9051 %
Double Excitation Contribution (+/-): 0.0077 % / 1.0872 %
||T1||/||T2|| : 9.5043
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 | 12 | | 0.729411 |
| 2 1 | 2 2 | 13 | | 0.598306 |
| 2 1 | 4 2 | 15 | | 0.247501 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034327 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043018 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.032432 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042848 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028190 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.021802 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.027102 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.023716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2004 %
Double Excitation Contribution (+/-): 0.0082 % / 0.7914 %
||T1||/||T2|| : 11.1383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.331275 |
| 2 1 | 3 2 | 14 | | 0.926474 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.019156 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.019889 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032484 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035928 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029873 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.033233 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017884
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1756834654 4.7805902761
2 0.2630041379 7.1567066455
3 0.3439266489 9.3587201838
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.613023995588165
@@ 3 2 -7.525703323068352
@@ 3 3 -7.444780812059044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6608 %
Double Excitation Contribution : 4.3392 %
||T1||/||T2|| : 4.6953
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 | 12 | | 0.782024 |
| 3 1 | 2 2 | 13 | | -0.558882 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.071104 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.079729 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067830 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.072154 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.055538 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047705 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044631 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.041661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5545 %
Double Excitation Contribution : 4.4455 %
||T1||/||T2|| : 4.6362
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 | 12 | | 0.578097 |
| 3 1 | 2 2 | 13 | | 0.752427 |
| 3 1 | 4 2 | 15 | | 0.225305 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.057796 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077095 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.045145 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.068943 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.057999 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.064775 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.061753 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063939 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.055930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195504
Printed all double excitations greater than 0.042169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9285 %
Double Excitation Contribution : 4.0715 %
||T1||/||T2|| : 4.8540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.966782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.061102 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.085786 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065434 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.100040 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.048780 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195886
Printed all double excitations greater than 0.040356
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1489584553 4.0533657590
2 0.2526612010 6.8752610161
3 0.3275792297 8.9138842784
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.639749005660339
@@ 3 2 -7.536046259952247
@@ 3 3 -7.461128231284941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4922 %
Double Excitation Contribution (+/-): 0.0081 % / 0.4997 %
||T1||/||T2|| : 13.9978
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 | 12 | | 0.668340 |
| 3 1 | 2 2 | 13 | | -0.646145 |
| 3 1 | 3 2 | 14 | | 0.255976 |
| 3 1 | 4 2 | 15 | | -0.233338 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019434 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.025866 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.020235 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.026624 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.020321 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016102 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.017281 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.015976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9051 %
Double Excitation Contribution (+/-): 0.0077 % / 1.0872 %
||T1||/||T2|| : 9.5043
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 | 12 | | 0.729411 |
| 3 1 | 2 2 | 13 | | 0.598306 |
| 3 1 | 4 2 | 15 | | 0.247501 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034327 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043018 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.032432 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042848 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028190 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.021802 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.027102 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.023716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2004 %
Double Excitation Contribution (+/-): 0.0082 % / 0.7914 %
||T1||/||T2|| : 11.1383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.331275 |
| 3 1 | 3 2 | 14 | | 0.926474 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.019156 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.019889 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032484 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035928 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029873 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.033233 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017884
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.262
Start vector guessed from diagonal
... selected element no.263
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3379857544 9.1970602207
2 0.6973957860 18.9771046787
3 0.7650490148 20.8180426823
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.450721706571523
@@ 4 2 -7.091311674999734
@@ 4 3 -7.023658446137222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4211 %
Double Excitation Contribution : 4.5789 %
||T1||/||T2|| : 4.5650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.972920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.078855 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.090197 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.083307 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.085555 |
| 4 1 1 1 | 1 4 2 2 | 5 26 | 689 | 0.045915 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.066187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.195367
Printed all double excitations greater than 0.042797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0597 %
Double Excitation Contribution : 99.9403 %
||T1||/||T2|| : 0.0244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.023568 |
| 4 1 | 3 2 | 7 | | 0.005959 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004885
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4062 %
Double Excitation Contribution : 15.5938 %
||T1||/||T2|| : 2.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.734198 |
| 4 1 | 3 2 | 7 | | 0.545149 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.207728 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.207725 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.127755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.183746
Printed all double excitations greater than 0.078978
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3384914123 9.2108198719
2 0.6971898158 18.9714999458
3 0.7643890844 20.8000850602
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.450216048677683
@@ 4 2 -7.091517645149446
@@ 4 3 -7.024318376627449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1831 %
Double Excitation Contribution (+/-): 0.0078 % / 0.8092 %
||T1||/||T2|| : 11.0185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.990692 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.032760 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.040563 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.033565 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.041200 |
| 4 1 1 1 | 1 4 2 2 | 5 26 | (-) 689 | -0.019560 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.032940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9080 %
Double Excitation Contribution (+/-): 0.0071 % / 1.0849 %
||T1||/||T2|| : 9.5170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.702076 |
| 4 1 | 3 2 | 7 | | 0.699269 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.044337 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.044332 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.027238 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.025051 |
| 4 1 1 1 | 4 9 1 2 | 4 31 | (-) 728 | -0.021229 |
| 4 1 1 1 | 2 9 2 2 | 6 31 | (-) 730 | -0.021727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020900
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -7.7887074609787188
Iter. 1: Coupled cluster CCSD energy : -7.7969372713529683
Iter. 2: Coupled cluster CCSD energy : -7.8003391942471429
Iter. 3: Coupled cluster CCSD energy : -7.8003718642640978
Iter. 4: Coupled cluster CCSD energy : -7.8003845071356137
Iter. 5: Coupled cluster CCSD energy : -7.8003957181820462
Iter. 6: Coupled cluster CCSD energy : -7.8004013150833424
Iter. 7: Coupled cluster CCSD energy : -7.8004034255090717
Iter. 8: Coupled cluster CCSD energy : -7.8004032684302391
Iter. 9: Coupled cluster CCSD energy : -7.8004031999685344
Iter. 10: Coupled cluster CCSD energy : -7.8004031344234797
Iter. 11: Coupled cluster CCSD energy : -7.8004031011783317
Iter. 12: Coupled cluster CCSD energy : -7.8004031179641089
Iter. 13: Coupled cluster CCSD energy : -7.8004031260618705
CCSD energy converged to within 0.10D-07 is -7.800403126062
Final 2-norm of the CC vector function: 2.14538004D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7387116069
Total RSTAR energy: -7.7887074610
Total CCSD energy: -7.8004031261
+--------------------------------------------+
! 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: 1576
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 0.1240088563 3.3744526347
2 0.2312634426 6.2929983916
3 0.2509631294 6.8290541355
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.676394269744732
@@ 1 2 -7.569139683413501
@@ 1 3 -7.549439996704113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8648 %
Double Excitation Contribution : 8.1352 %
||T1||/||T2|| : 3.3604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.840261 |
| 1 1 | 2 2 | 24 | | -0.223424 |
| 1 1 | 3 2 | 25 | | 0.367007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088352 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.124628 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.104740 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.115167 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.101156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.191692
Printed all double excitations greater than 0.057045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1558 %
Double Excitation Contribution : 8.8442 %
||T1||/||T2|| : 3.2104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.877558 |
| 1 1 | 3 2 | 25 | | 0.314428 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.082421 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.116835 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.092252 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.159009 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.190951
Printed all double excitations greater than 0.059478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0285 %
Double Excitation Contribution : 7.9715 %
||T1||/||T2|| : 3.3978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.438623 |
| 1 1 | 2 2 | 24 | | -0.223215 |
| 1 1 | 3 2 | 25 | | 0.794816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.082546 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.071899 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.056551 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.098866 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.088232 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.109820 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.097200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.191863
Printed all double excitations greater than 0.056468
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
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 0.1099693827 2.9924191247
2 0.2110137162 5.7419753057
3 0.2501203413 6.8061207058
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.690433743334042
@@ 1 2 -7.589389409840708
@@ 1 3 -7.550282784761889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8649 %
Double Excitation Contribution (+/-): 0.0132 % / 1.1219 %
||T1||/||T2|| : 9.3326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.826285 |
| 1 1 | 2 2 | 24 | | -0.338735 |
| 1 1 | 3 2 | 25 | | 0.326781 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032547 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.035814 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046174 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.022685 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.044796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2753 %
Double Excitation Contribution (+/-): 0.0059 % / 1.7188 %
||T1||/||T2|| : 7.5487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.256930 |
| 1 1 | 2 2 | 24 | | 0.796349 |
| 1 1 | 3 2 | 25 | | 0.365106 |
| 1 1 | 6 2 | 28 | | -0.333745 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.061153 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036652 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035807 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.041718 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045034 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.029017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198268
Printed all double excitations greater than 0.026265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7940 %
Double Excitation Contribution (+/-): 0.0095 % / 2.1965 %
||T1||/||T2|| : 6.6582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.462139 |
| 1 1 | 3 2 | 25 | | 0.821516 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.043159 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.045161 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.032777 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.044299 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.033855 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.050781 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044836 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.056964 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.048983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029705
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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 0.1677792009 4.5655042976
2 0.2576960963 7.0122674853
3 0.3346865009 9.1072829653
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.632623925179850
@@ 2 2 -7.542707029780464
@@ 2 3 -7.465716625182166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6669 %
Double Excitation Contribution : 9.3331 %
||T1||/||T2|| : 3.1168
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 | 12 | | 0.751387 |
| 2 1 | 2 2 | 13 | | -0.554412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090312 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.100932 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.088949 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.112399 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.095799 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072193 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.074291 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071775 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.075388 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.190438
Printed all double excitations greater than 0.061100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3395 %
Double Excitation Contribution : 8.6605 %
||T1||/||T2|| : 3.2476
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 | 12 | | 0.581768 |
| 2 1 | 2 2 | 13 | | 0.722627 |
| 2 1 | 4 2 | 15 | | 0.218966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.064665 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.081469 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.061588 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096579 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073640 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.083061 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.088342 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.085549 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.099815 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.191143
Printed all double excitations greater than 0.058857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6372 %
Double Excitation Contribution : 9.3628 %
||T1||/||T2|| : 3.1114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.935493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.100005 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.127190 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101888 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.157132 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119043 |
| 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.063654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.190407
Printed all double excitations greater than 0.061197
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1455801163 3.9614364772
2 0.2484763362 6.7613850509
3 0.3211110583 8.7378763823
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.654823009789082
@@ 2 2 -7.551926789881305
@@ 2 3 -7.479292067733030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4878 %
Double Excitation Contribution (+/-): 0.0093 % / 1.5029 %
||T1||/||T2|| : 8.0701
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 | 12 | | 0.674111 |
| 2 1 | 2 2 | 13 | | -0.639591 |
| 2 1 | 3 2 | 14 | | 0.248451 |
| 2 1 | 4 2 | 15 | | -0.223883 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032931 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.039435 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033014 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045359 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037915 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026454 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032044 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027053 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035390 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8408 %
Double Excitation Contribution (+/-): 0.0075 % / 2.1518 %
||T1||/||T2|| : 6.7315
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 | 12 | | 0.712897 |
| 2 1 | 2 2 | 13 | | 0.609672 |
| 2 1 | 4 2 | 15 | | 0.250901 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.042286 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.049494 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.042265 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.059889 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048804 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030610 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036437 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038660 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9270 %
Double Excitation Contribution (+/-): 0.0080 % / 2.0650 %
||T1||/||T2|| : 6.8730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.311131 |
| 2 1 | 3 2 | 14 | | 0.926731 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028849 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.053077 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.056049 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047290 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.060883 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028796
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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 0.1677792009 4.5655042976
2 0.2576960963 7.0122674853
3 0.3346865009 9.1072829653
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.632623925179851
@@ 3 2 -7.542707029780466
@@ 3 3 -7.465716625182168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6669 %
Double Excitation Contribution : 9.3331 %
||T1||/||T2|| : 3.1168
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 | 12 | | 0.751387 |
| 3 1 | 2 2 | 13 | | -0.554412 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090312 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.100932 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.088949 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.112399 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.095799 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072193 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.074291 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071775 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.075388 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.190438
Printed all double excitations greater than 0.061100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3395 %
Double Excitation Contribution : 8.6605 %
||T1||/||T2|| : 3.2476
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 | 12 | | 0.581768 |
| 3 1 | 2 2 | 13 | | 0.722627 |
| 3 1 | 4 2 | 15 | | 0.218966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.064665 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.081469 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.061588 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096579 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073640 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.083061 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.088342 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.085549 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.099815 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.191143
Printed all double excitations greater than 0.058857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6372 %
Double Excitation Contribution : 9.3628 %
||T1||/||T2|| : 3.1114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.935493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.100005 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.127190 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101888 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.157132 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119043 |
| 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.063654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.190407
Printed all double excitations greater than 0.061197
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1455801163 3.9614364772
2 0.2484763362 6.7613850509
3 0.3211110583 8.7378763823
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.654823009789080
@@ 3 2 -7.551926789881308
@@ 3 3 -7.479292067733031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4878 %
Double Excitation Contribution (+/-): 0.0093 % / 1.5029 %
||T1||/||T2|| : 8.0701
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 | 12 | | 0.674111 |
| 3 1 | 2 2 | 13 | | -0.639591 |
| 3 1 | 3 2 | 14 | | 0.248451 |
| 3 1 | 4 2 | 15 | | -0.223883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032931 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.039435 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033014 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045359 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037915 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026454 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032044 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027053 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035390 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8408 %
Double Excitation Contribution (+/-): 0.0075 % / 2.1518 %
||T1||/||T2|| : 6.7315
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 | 12 | | 0.712897 |
| 3 1 | 2 2 | 13 | | 0.609672 |
| 3 1 | 4 2 | 15 | | 0.250901 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.042286 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.049494 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.042265 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.059889 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048804 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030610 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036437 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038660 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9270 %
Double Excitation Contribution (+/-): 0.0080 % / 2.0650 %
||T1||/||T2|| : 6.8730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.311131 |
| 3 1 | 3 2 | 14 | | 0.926731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028849 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.053077 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.056049 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047290 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.060883 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028796
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.3301923134 8.9849899021
2 0.5429740790 14.7750762806
3 0.6767863618 18.4162937190
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.470210812698786
@@ 4 2 -7.257429047030633
@@ 4 3 -7.123616764261493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4584 %
Double Excitation Contribution : 9.5416 %
||T1||/||T2|| : 3.0790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.946614 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.105294 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.122047 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105837 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.139107 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.190219
Printed all double excitations greater than 0.061779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6661 %
Double Excitation Contribution : 97.3339 %
||T1||/||T2|| : 0.1655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.068968 |
| 4 1 | 2 2 | 6 | | -0.064602 |
| 4 1 | 3 2 | 7 | | -0.132857 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.271952 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.355607 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.355607 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.416419 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.228738 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.228738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7947
Printed all single excitations greater than 0.032657
Printed all double excitations greater than 0.197316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9359 %
Double Excitation Contribution : 95.0641 %
||T1||/||T2|| : 0.2279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.122512 |
| 4 1 | 3 2 | 7 | | 0.181256 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.459279 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.251152 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.251158 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.426800 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.241077 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.241077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8267
Printed all single excitations greater than 0.044434
Printed all double excitations greater than 0.195002
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.3303681729 8.9897752836
2 0.5331063695 14.5065622456
3 0.6610586661 17.9883213494
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.470034953160122
@@ 4 2 -7.267296756550085
@@ 4 3 -7.139344459930189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7862 %
Double Excitation Contribution (+/-): 0.0075 % / 2.2063 %
||T1||/||T2|| : 6.6461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.983794 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053923 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062586 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053501 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.071631 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0196 % / 99.9804 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.272040 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.360468 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.360468 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.435319 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.242562 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.205244 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.242562 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.205244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8516
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6461 %
Double Excitation Contribution (+/-): 0.0101 % / 99.3438 %
||T1||/||T2|| : 0.0806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.017095 |
| 4 1 | 2 2 | 6 | | -0.065169 |
| 4 1 | 3 2 | 7 | | -0.043750 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.501804 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.247999 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.365642 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.501804 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.247999 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.365642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.016076
Printed all double excitations greater than 0.199353
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -7.8004031260618705
Iter. 1: Coupled cluster CC3 energy : -7.8005914723750935
Iter. 2: Coupled cluster CC3 energy : -7.8006261134431742
Iter. 3: Coupled cluster CC3 energy : -7.8006391051527055
Iter. 4: Coupled cluster CC3 energy : -7.8006410502749084
Iter. 5: Coupled cluster CC3 energy : -7.8006408497929813
Iter. 6: Coupled cluster CC3 energy : -7.8006406113494036
Iter. 7: Coupled cluster CC3 energy : -7.8006406929646310
Iter. 8: Coupled cluster CC3 energy : -7.8006407379847058
Iter. 9: Coupled cluster CC3 energy : -7.8006407388560568
CC3 energy converged to within 0.10D-07 is -7.800640738856
Final 2-norm of the CC vector function: 3.82248420D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7387116069
Total RSTAR energy: -7.8004031261
Total CC3 energy: -7.8006407389
+--------------------------------------------+
! 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: 1576
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= 0.250963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1234817066 3.3601081609
2 0.2308427223 6.2815500091
3 0.2506593578 6.8207880903
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.677159032268203
@@ 1 2 -7.569798016535474
@@ 1 3 -7.549981381077664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5657 %
Double Excitation Contribution : 8.4343 %
||T1||/||T2|| : 3.2949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.838641 |
| 1 1 | 2 2 | 24 | | -0.224271 |
| 1 1 | 3 2 | 25 | | 0.365977 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.090500 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.127485 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106821 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.117192 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.102313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.191380
Printed all double excitations greater than 0.058084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9351 %
Double Excitation Contribution : 9.0649 %
||T1||/||T2|| : 3.1673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.875853 |
| 1 1 | 3 2 | 25 | | 0.315409 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.084179 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118699 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.093576 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.161080 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.190720
Printed all double excitations greater than 0.060216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8036 %
Double Excitation Contribution : 8.1964 %
||T1||/||T2|| : 3.3467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.438463 |
| 1 1 | 2 2 | 24 | | -0.220969 |
| 1 1 | 3 2 | 25 | | 0.794160 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.084273 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.072713 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.100904 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089850 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.111443 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.191628
Printed all double excitations greater than 0.057259
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= 0.250659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123482 3.360109
2 0.230843 6.281550
3 0.250659 6.820789
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.549981365018203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5657 %
Double Excitation Contribution : 8.4343 %
||T1||/||T2|| : 3.2949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.838641 |
| 1 1 | 2 2 | 24 | | -0.224271 |
| 1 1 | 3 2 | 25 | | 0.365977 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.090500 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.127485 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106821 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.117192 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.102313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.191380
Printed all double excitations greater than 0.058084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9351 %
Double Excitation Contribution : 9.0649 %
||T1||/||T2|| : 3.1673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.875853 |
| 1 1 | 3 2 | 25 | | 0.315409 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.084179 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118699 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.093576 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.161080 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.190720
Printed all double excitations greater than 0.060216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8036 %
Double Excitation Contribution : 8.1964 %
||T1||/||T2|| : 3.3467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.438463 |
| 1 1 | 2 2 | 24 | | -0.220969 |
| 1 1 | 3 2 | 25 | | 0.794160 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.084273 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.072713 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.100904 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089850 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.111443 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.191628
Printed all double excitations greater than 0.057259
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= 0.230843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123483 3.360155
2 0.230844 6.281581
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.569796893620903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5657 %
Double Excitation Contribution : 8.4343 %
||T1||/||T2|| : 3.2949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.838642 |
| 1 1 | 2 2 | 24 | | -0.224266 |
| 1 1 | 3 2 | 25 | | 0.365979 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.090500 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.127484 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106822 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.117192 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.102313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.191380
Printed all double excitations greater than 0.058084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9351 %
Double Excitation Contribution : 9.0649 %
||T1||/||T2|| : 3.1673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.875854 |
| 1 1 | 3 2 | 25 | | 0.315408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.084180 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118699 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.093577 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.161080 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.190720
Printed all double excitations greater than 0.060216
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123495 3.360467
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.677145839540604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5718 %
Double Excitation Contribution : 8.4282 %
||T1||/||T2|| : 3.2962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.838674 |
| 1 1 | 2 2 | 24 | | -0.224265 |
| 1 1 | 3 2 | 25 | | 0.365988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.090450 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.127418 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106771 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.117158 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.102295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.191386
Printed all double excitations greater than 0.058063
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.250120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1099406114 2.9916362158
2 0.2108120250 5.7364870087
3 0.2498065610 6.7975823089
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.690700127503490
@@ 1 2 -7.589828713841830
@@ 1 3 -7.550834177879325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8282 %
Double Excitation Contribution (+/-): 0.0138 % / 1.1580 %
||T1||/||T2|| : 9.1834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.826446 |
| 1 1 | 2 2 | 24 | | -0.337760 |
| 1 1 | 3 2 | 25 | | 0.327376 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033292 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036497 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046910 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.023145 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2238 %
Double Excitation Contribution (+/-): 0.0063 % / 1.7700 %
||T1||/||T2|| : 7.4363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.255061 |
| 1 1 | 2 2 | 24 | | 0.796980 |
| 1 1 | 3 2 | 25 | | 0.364518 |
| 1 1 | 6 2 | 28 | | -0.333669 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.062492 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.037268 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.036390 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.042282 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045466 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.029573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198216
Printed all double excitations greater than 0.026655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7224 %
Double Excitation Contribution (+/-): 0.0101 % / 2.2675 %
||T1||/||T2|| : 6.5503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.462103 |
| 1 1 | 3 2 | 25 | | 0.820932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.043961 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.046479 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.033267 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.044977 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.034201 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.051833 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045660 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.057871 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.197709
Printed all double excitations greater than 0.030183
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109941 2.991636
2 0.210812 5.736487
3 0.249807 6.797582
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.550834186334665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8282 %
Double Excitation Contribution (+/-): 0.0138 % / 1.1580 %
||T1||/||T2|| : 9.1834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.826446 |
| 1 1 | 2 2 | 24 | | -0.337760 |
| 1 1 | 3 2 | 25 | | 0.327376 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033292 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036497 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046910 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.023145 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2238 %
Double Excitation Contribution (+/-): 0.0063 % / 1.7700 %
||T1||/||T2|| : 7.4363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.255061 |
| 1 1 | 2 2 | 24 | | 0.796980 |
| 1 1 | 3 2 | 25 | | 0.364518 |
| 1 1 | 6 2 | 28 | | -0.333669 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.062492 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.037268 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.036390 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.042282 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045466 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.029573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198216
Printed all double excitations greater than 0.026655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7224 %
Double Excitation Contribution (+/-): 0.0101 % / 2.2675 %
||T1||/||T2|| : 6.5503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.462103 |
| 1 1 | 3 2 | 25 | | 0.820932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.043961 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.046479 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.033267 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.044977 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.034201 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.051833 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045660 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.057871 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.197709
Printed all double excitations greater than 0.030183
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109939 2.991589
2 0.210811 5.736472
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.589829274937180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8282 %
Double Excitation Contribution (+/-): 0.0138 % / 1.1580 %
||T1||/||T2|| : 9.1834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.826446 |
| 1 1 | 2 2 | 24 | | -0.337759 |
| 1 1 | 3 2 | 25 | | 0.327376 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033292 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036497 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046910 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.023145 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2238 %
Double Excitation Contribution (+/-): 0.0063 % / 1.7700 %
||T1||/||T2|| : 7.4363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.255057 |
| 1 1 | 2 2 | 24 | | 0.796982 |
| 1 1 | 3 2 | 25 | | 0.364516 |
| 1 1 | 6 2 | 28 | | -0.333669 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.062492 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.037268 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.036390 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.042282 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045466 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.029573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198216
Printed all double excitations greater than 0.026655
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.109939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109935 2.991473
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.690706118615805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8282 %
Double Excitation Contribution (+/-): 0.0138 % / 1.1580 %
||T1||/||T2|| : 9.1834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.826446 |
| 1 1 | 2 2 | 24 | | -0.337759 |
| 1 1 | 3 2 | 25 | | 0.327376 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033292 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036497 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046910 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.023145 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021650
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.334687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1673191723 4.5529862840
2 0.2573342112 7.0024200911
3 0.3343259086 9.0974707503
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.633321566524018
@@ 2 2 -7.543306527664204
@@ 2 3 -7.466314830253686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3945 %
Double Excitation Contribution : 9.6055 %
||T1||/||T2|| : 3.0677
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 | 12 | | 0.749737 |
| 2 1 | 2 2 | 13 | | -0.554075 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092327 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102679 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090208 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113853 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096552 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074059 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.075897 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.072937 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076632 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.190152
Printed all double excitations greater than 0.061986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0935 %
Double Excitation Contribution : 8.9065 %
||T1||/||T2|| : 3.1981
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 | 12 | | 0.581830 |
| 2 1 | 2 2 | 13 | | 0.720910 |
| 2 1 | 4 2 | 15 | | 0.218773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.066009 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.082834 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.062572 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.097942 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074398 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085146 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089991 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086839 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101127 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.190886
Printed all double excitations greater than 0.059688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3920 %
Double Excitation Contribution : 9.6080 %
||T1||/||T2|| : 3.0672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.934091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.102349 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.129463 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.103400 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.159157 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120026 |
| 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.064042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.190149
Printed all double excitations greater than 0.061994
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167319 4.552987
2 0.257334 7.002421
3 0.334326 9.097471
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.466314806007222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3945 %
Double Excitation Contribution : 9.6055 %
||T1||/||T2|| : 3.0677
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 | 12 | | 0.749737 |
| 2 1 | 2 2 | 13 | | -0.554075 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092327 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102679 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090208 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113853 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096552 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074059 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.075897 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.072937 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076632 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.190152
Printed all double excitations greater than 0.061986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0935 %
Double Excitation Contribution : 8.9065 %
||T1||/||T2|| : 3.1981
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 | 12 | | 0.581830 |
| 2 1 | 2 2 | 13 | | 0.720910 |
| 2 1 | 4 2 | 15 | | 0.218773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.066009 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.082834 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.062572 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.097942 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074398 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085146 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089991 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086839 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101127 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.190886
Printed all double excitations greater than 0.059688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3920 %
Double Excitation Contribution : 9.6080 %
||T1||/||T2|| : 3.0672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.934091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.102349 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.129463 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.103400 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.159157 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120026 |
| 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.064042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.190149
Printed all double excitations greater than 0.061994
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= 0.257334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167326 4.553172
2 0.257340 7.002568
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.543301100958077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3945 %
Double Excitation Contribution : 9.6055 %
||T1||/||T2|| : 3.0677
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 | 12 | | 0.749744 |
| 2 1 | 2 2 | 13 | | -0.554066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092327 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102680 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090209 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113854 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096553 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074057 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.075896 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.072936 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076630 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.190152
Printed all double excitations greater than 0.061986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0935 %
Double Excitation Contribution : 8.9065 %
||T1||/||T2|| : 3.1981
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 | 12 | | 0.581820 |
| 2 1 | 2 2 | 13 | | 0.720918 |
| 2 1 | 4 2 | 15 | | 0.218775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.066008 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.082833 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.062571 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.097940 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074397 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085147 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089992 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086840 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101128 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.190886
Printed all double excitations greater than 0.059688
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167334 4.553392
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.633306658801132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4017 %
Double Excitation Contribution : 9.5983 %
||T1||/||T2|| : 3.0690
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 | 12 | | 0.749779 |
| 2 1 | 2 2 | 13 | | -0.554085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092265 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102624 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090165 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113817 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096538 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074010 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.075857 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.072900 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076609 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.190160
Printed all double excitations greater than 0.061962
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.321111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1453932692 3.9563521084
2 0.2481846613 6.7534481740
3 0.3208472518 8.7306978414
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.655247469704501
@@ 2 2 -7.552456077543540
@@ 2 3 -7.479793487059105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4373 %
Double Excitation Contribution (+/-): 0.0098 % / 1.5529 %
||T1||/||T2|| : 7.9369
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 | 12 | | 0.674125 |
| 2 1 | 2 2 | 13 | | -0.639290 |
| 2 1 | 3 2 | 14 | | 0.248222 |
| 2 1 | 4 2 | 15 | | -0.223837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033786 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040252 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033614 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046068 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038323 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027233 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032791 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027597 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035988 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7772 %
Double Excitation Contribution (+/-): 0.0079 % / 2.2149 %
||T1||/||T2|| : 6.6324
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 | 12 | | 0.712198 |
| 2 1 | 2 2 | 13 | | 0.609978 |
| 2 1 | 4 2 | 15 | | 0.251043 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.043268 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.050370 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.042914 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.060715 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049249 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031343 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037145 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039247 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8604 %
Double Excitation Contribution (+/-): 0.0085 % / 2.1310 %
||T1||/||T2|| : 6.7630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.310425 |
| 2 1 | 3 2 | 14 | | 0.926609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.029332 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.054375 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.057134 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.048051 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.061804 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029254
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145393 3.956352
2 0.248185 6.753448
3 0.320847 8.730698
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.479793493602768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4373 %
Double Excitation Contribution (+/-): 0.0098 % / 1.5529 %
||T1||/||T2|| : 7.9369
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 | 12 | | 0.674125 |
| 2 1 | 2 2 | 13 | | -0.639290 |
| 2 1 | 3 2 | 14 | | 0.248222 |
| 2 1 | 4 2 | 15 | | -0.223837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033786 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040252 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033614 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046068 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038323 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027233 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032791 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027597 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035988 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7772 %
Double Excitation Contribution (+/-): 0.0079 % / 2.2149 %
||T1||/||T2|| : 6.6324
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 | 12 | | 0.712198 |
| 2 1 | 2 2 | 13 | | 0.609978 |
| 2 1 | 4 2 | 15 | | 0.251043 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.043268 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.050370 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.042914 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.060715 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049249 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031343 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037145 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039247 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8604 %
Double Excitation Contribution (+/-): 0.0085 % / 2.1310 %
||T1||/||T2|| : 6.7630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.310425 |
| 2 1 | 3 2 | 14 | | 0.926609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.029332 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.054375 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.057134 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.048051 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.061804 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029254
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= 0.248185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145392 3.956322
2 0.248183 6.753409
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.552457533672787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4373 %
Double Excitation Contribution (+/-): 0.0098 % / 1.5529 %
||T1||/||T2|| : 7.9368
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 | 12 | | 0.674129 |
| 2 1 | 2 2 | 13 | | -0.639287 |
| 2 1 | 3 2 | 14 | | 0.248221 |
| 2 1 | 4 2 | 15 | | -0.223836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033786 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040252 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033615 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046068 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038324 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027232 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032791 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027596 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035988 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7772 %
Double Excitation Contribution (+/-): 0.0079 % / 2.2149 %
||T1||/||T2|| : 6.6324
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 | 12 | | 0.712195 |
| 2 1 | 2 2 | 13 | | 0.609981 |
| 2 1 | 4 2 | 15 | | 0.251045 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.043268 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.050370 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.042914 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.060715 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049249 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031343 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037145 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039247 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029818
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145391 3.956283
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.655250024058687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4373 %
Double Excitation Contribution (+/-): 0.0098 % / 1.5529 %
||T1||/||T2|| : 7.9368
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 | 12 | | 0.674129 |
| 2 1 | 2 2 | 13 | | -0.639287 |
| 2 1 | 3 2 | 14 | | 0.248221 |
| 2 1 | 4 2 | 15 | | -0.223836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033786 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040252 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033615 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046068 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038324 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027232 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032791 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027596 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035988 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025001
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.334687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1673191723 4.5529862840
2 0.2573342112 7.0024200911
3 0.3343259086 9.0974707503
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.633321566524018
@@ 3 2 -7.543306527664203
@@ 3 3 -7.466314830253687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3945 %
Double Excitation Contribution : 9.6055 %
||T1||/||T2|| : 3.0677
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 | 12 | | 0.749737 |
| 3 1 | 2 2 | 13 | | -0.554075 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092327 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102679 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090208 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113853 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096552 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074059 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.075897 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.072937 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076632 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.190152
Printed all double excitations greater than 0.061986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0935 %
Double Excitation Contribution : 8.9065 %
||T1||/||T2|| : 3.1981
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 | 12 | | 0.581830 |
| 3 1 | 2 2 | 13 | | 0.720910 |
| 3 1 | 4 2 | 15 | | 0.218773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.066009 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.082834 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.062572 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.097942 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074398 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085146 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089991 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086839 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101127 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.190886
Printed all double excitations greater than 0.059688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3920 %
Double Excitation Contribution : 9.6080 %
||T1||/||T2|| : 3.0672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.934091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.102349 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.129463 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.103400 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.159157 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120026 |
| 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.064042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.190149
Printed all double excitations greater than 0.061994
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167319 4.552987
2 0.257334 7.002421
3 0.334326 9.097471
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.466314806007225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3945 %
Double Excitation Contribution : 9.6055 %
||T1||/||T2|| : 3.0677
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 | 12 | | 0.749737 |
| 3 1 | 2 2 | 13 | | -0.554075 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092327 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102679 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090208 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113853 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096552 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074059 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.075897 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.072937 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076632 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.190152
Printed all double excitations greater than 0.061986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0935 %
Double Excitation Contribution : 8.9065 %
||T1||/||T2|| : 3.1981
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 | 12 | | 0.581830 |
| 3 1 | 2 2 | 13 | | 0.720910 |
| 3 1 | 4 2 | 15 | | 0.218773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.066009 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.082834 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.062572 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.097942 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074398 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085146 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089991 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086839 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101127 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.190886
Printed all double excitations greater than 0.059688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3920 %
Double Excitation Contribution : 9.6080 %
||T1||/||T2|| : 3.0672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.934091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.102349 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.129463 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.103400 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.159157 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120026 |
| 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.064042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.190149
Printed all double excitations greater than 0.061994
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= 0.257334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167326 4.553172
2 0.257340 7.002568
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.543301100958078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3945 %
Double Excitation Contribution : 9.6055 %
||T1||/||T2|| : 3.0677
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 | 12 | | 0.749744 |
| 3 1 | 2 2 | 13 | | -0.554066 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092327 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102680 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090209 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113854 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096553 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074057 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.075896 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.072936 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076630 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.190152
Printed all double excitations greater than 0.061986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0935 %
Double Excitation Contribution : 8.9065 %
||T1||/||T2|| : 3.1981
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 | 12 | | 0.581820 |
| 3 1 | 2 2 | 13 | | 0.720918 |
| 3 1 | 4 2 | 15 | | 0.218775 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.066008 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.082833 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.062571 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.097940 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074397 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085147 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089992 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086840 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101128 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.190886
Printed all double excitations greater than 0.059688
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167334 4.553392
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.633306658801132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4017 %
Double Excitation Contribution : 9.5983 %
||T1||/||T2|| : 3.0690
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 | 12 | | 0.749779 |
| 3 1 | 2 2 | 13 | | -0.554085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092265 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102624 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090165 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113817 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096538 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074010 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.075857 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.072900 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076609 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.190160
Printed all double excitations greater than 0.061962
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.321111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1453932692 3.9563521084
2 0.2481846613 6.7534481740
3 0.3208472518 8.7306978414
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.655247469704501
@@ 3 2 -7.552456077543539
@@ 3 3 -7.479793487059106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4373 %
Double Excitation Contribution (+/-): 0.0098 % / 1.5529 %
||T1||/||T2|| : 7.9369
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 | 12 | | 0.674125 |
| 3 1 | 2 2 | 13 | | -0.639290 |
| 3 1 | 3 2 | 14 | | 0.248222 |
| 3 1 | 4 2 | 15 | | -0.223837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033786 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040252 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033614 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046068 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038323 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027233 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032791 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027597 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035988 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7772 %
Double Excitation Contribution (+/-): 0.0079 % / 2.2149 %
||T1||/||T2|| : 6.6324
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 | 12 | | 0.712198 |
| 3 1 | 2 2 | 13 | | 0.609978 |
| 3 1 | 4 2 | 15 | | 0.251043 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.043268 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.050370 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.042914 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.060715 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049249 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031343 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037145 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039247 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8604 %
Double Excitation Contribution (+/-): 0.0085 % / 2.1310 %
||T1||/||T2|| : 6.7630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.310425 |
| 3 1 | 3 2 | 14 | | 0.926609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.029332 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.054375 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.057134 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.048051 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.061804 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029254
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145393 3.956352
2 0.248185 6.753448
3 0.320847 8.730698
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.479793493602769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4373 %
Double Excitation Contribution (+/-): 0.0098 % / 1.5529 %
||T1||/||T2|| : 7.9369
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 | 12 | | 0.674125 |
| 3 1 | 2 2 | 13 | | -0.639290 |
| 3 1 | 3 2 | 14 | | 0.248222 |
| 3 1 | 4 2 | 15 | | -0.223837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033786 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040252 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033614 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046068 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038323 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027233 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032791 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027597 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035988 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7772 %
Double Excitation Contribution (+/-): 0.0079 % / 2.2149 %
||T1||/||T2|| : 6.6324
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 | 12 | | 0.712198 |
| 3 1 | 2 2 | 13 | | 0.609978 |
| 3 1 | 4 2 | 15 | | 0.251043 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.043268 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.050370 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.042914 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.060715 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049249 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031343 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037145 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039247 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8604 %
Double Excitation Contribution (+/-): 0.0085 % / 2.1310 %
||T1||/||T2|| : 6.7630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.310425 |
| 3 1 | 3 2 | 14 | | 0.926609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.029332 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.054375 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.057134 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.048051 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.061804 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029254
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= 0.248185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145392 3.956322
2 0.248183 6.753409
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.552457533672785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4373 %
Double Excitation Contribution (+/-): 0.0098 % / 1.5529 %
||T1||/||T2|| : 7.9368
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 | 12 | | 0.674129 |
| 3 1 | 2 2 | 13 | | -0.639287 |
| 3 1 | 3 2 | 14 | | 0.248221 |
| 3 1 | 4 2 | 15 | | -0.223836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033786 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040252 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033615 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046068 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038324 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027232 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032791 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027596 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035988 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7772 %
Double Excitation Contribution (+/-): 0.0079 % / 2.2149 %
||T1||/||T2|| : 6.6324
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 | 12 | | 0.712195 |
| 3 1 | 2 2 | 13 | | 0.609981 |
| 3 1 | 4 2 | 15 | | 0.251045 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.043268 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.050370 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.042914 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.060715 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049249 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031343 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037145 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039247 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029818
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145391 3.956283
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.655250024058686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4373 %
Double Excitation Contribution (+/-): 0.0098 % / 1.5529 %
||T1||/||T2|| : 7.9368
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 | 12 | | 0.674129 |
| 3 1 | 2 2 | 13 | | -0.639287 |
| 3 1 | 3 2 | 14 | | 0.248221 |
| 3 1 | 4 2 | 15 | | -0.223836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033786 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040252 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033615 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046068 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038324 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027232 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032791 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027596 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035988 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025001
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.676786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3297787781 8.9737370363
2 0.5328423406 14.4993776537
3 0.6668671069 18.1463770641
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.470861960712773
@@ 4 2 -7.267798398246819
@@ 4 3 -7.133773631911235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1718 %
Double Excitation Contribution : 9.8282 %
||T1||/||T2|| : 3.0290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.945077 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.107484 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124107 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107176 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.140879 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.189918
Printed all double excitations greater than 0.062700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4377 %
Double Excitation Contribution : 97.5623 %
||T1||/||T2|| : 0.1581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.069894 |
| 4 1 | 2 2 | 6 | | -0.060873 |
| 4 1 | 3 2 | 7 | | -0.125342 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.274581 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.358434 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.358434 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.418574 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.225991 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.225991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7962
Printed all single excitations greater than 0.031226
Printed all double excitations greater than 0.197547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0397 %
Double Excitation Contribution : 95.9603 %
||T1||/||T2|| : 0.2052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.109692 |
| 4 1 | 3 2 | 7 | | 0.164425 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.461523 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.249179 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.249190 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.438228 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.244533 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.244533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8294
Printed all single excitations greater than 0.040198
Printed all double excitations greater than 0.195919
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.666867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329780 8.973760
2 0.532865 14.499994
3 0.666890 18.146992
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.133751017606871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1719 %
Double Excitation Contribution : 9.8281 %
||T1||/||T2|| : 3.0290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.945077 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.107485 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124108 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107177 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.140880 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.189918
Printed all double excitations greater than 0.062700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4378 %
Double Excitation Contribution : 97.5622 %
||T1||/||T2|| : 0.1581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.069889 |
| 4 1 | 2 2 | 6 | | -0.060875 |
| 4 1 | 3 2 | 7 | | -0.125345 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.274573 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.358429 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.358429 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.418582 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.225995 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.225995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7962
Printed all single excitations greater than 0.031227
Printed all double excitations greater than 0.197547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0396 %
Double Excitation Contribution : 95.9604 %
||T1||/||T2|| : 0.2052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.109690 |
| 4 1 | 3 2 | 7 | | 0.164423 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.461528 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.249185 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.249196 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.438220 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.244530 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.244529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8294
Printed all single excitations greater than 0.040197
Printed all double excitations greater than 0.195919
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= 0.532865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329791 8.974077
2 0.533160 14.508022
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= 0.533160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329791 8.974076
2 0.533159 14.508005
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.267481349116553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1787 %
Double Excitation Contribution : 9.8213 %
||T1||/||T2|| : 3.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.945115 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.107431 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124058 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107143 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.140848 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.189925
Printed all double excitations greater than 0.062678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4437 %
Double Excitation Contribution : 97.5563 %
||T1||/||T2|| : 0.1583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.069850 |
| 4 1 | 2 2 | 6 | | -0.060985 |
| 4 1 | 3 2 | 7 | | -0.125548 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.274458 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.358323 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.358323 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.418509 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.226079 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.226079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7961
Printed all single excitations greater than 0.031265
Printed all double excitations greater than 0.197541
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329808 8.974529
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.470832853129346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1886 %
Double Excitation Contribution : 9.8114 %
||T1||/||T2|| : 3.0319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.945167 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.107337 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.123973 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107082 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.140785 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.189935
Printed all double excitations greater than 0.062646
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.661059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3300758796 8.9818215781
2 0.5227010653 14.2234195152
3 0.6506164768 17.7041749236
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.470564859262337
@@ 4 2 -7.277939673540926
@@ 4 3 -7.150024262053884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7153 %
Double Excitation Contribution (+/-): 0.0081 % / 2.2767 %
||T1||/||T2|| : 6.5398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.983440 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.055326 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063880 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054450 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.072743 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0189 % / 99.9811 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.273719 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.362550 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.362550 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.437700 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.239911 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.206404 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.239911 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.206404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8542
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5391 %
Double Excitation Contribution (+/-): 0.0100 % / 99.4509 %
||T1||/||T2|| : 0.0736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.016847 |
| 4 1 | 2 2 | 6 | | -0.059484 |
| 4 1 | 3 2 | 7 | | -0.039523 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.504388 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.244438 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.366790 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.504388 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.244438 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.366790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.014685
Printed all double excitations greater than 0.199460
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.650616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330076 8.981813
2 0.522725 14.224081
3 0.650641 17.704848
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.149999519752471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7153 %
Double Excitation Contribution (+/-): 0.0081 % / 2.2767 %
||T1||/||T2|| : 6.5398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.983440 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.055326 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063880 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054450 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.072743 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0189 % / 99.9811 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.273719 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.362550 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.362550 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.437700 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.239911 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.206404 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.239911 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.206404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8542
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5391 %
Double Excitation Contribution (+/-): 0.0100 % / 99.4509 %
||T1||/||T2|| : 0.0736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.016846 |
| 4 1 | 2 2 | 6 | | -0.059484 |
| 4 1 | 3 2 | 7 | | -0.039523 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.504388 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.244438 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.366790 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.504388 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.244438 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.366790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.014685
Printed all double excitations greater than 0.199460
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= 0.522725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330072 8.981715
2 0.523013 14.231904
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= 0.523013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330072 8.981715
2 0.523012 14.231887
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.277628501239123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7153 %
Double Excitation Contribution (+/-): 0.0081 % / 2.2767 %
||T1||/||T2|| : 6.5398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.983440 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.055326 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063880 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054450 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.072743 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0189 % / 99.9811 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.273664 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.362489 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.362489 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.437613 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.239967 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.206378 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.239967 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.206378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8541
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330089 8.982186
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.470551484384448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7185 %
Double Excitation Contribution (+/-): 0.0080 % / 2.2735 %
||T1||/||T2|| : 6.5446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.983457 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.055251 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063807 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054401 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.072696 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197705
Printed all double excitations greater than 0.030209
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.7387116069
Total MP2 energy: -7.7885682312
Total CC2 energy: -7.7887074610
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1310722 | 3.56665 | 28767.012 | 96.71 |
| ^1A1 | 2 | 0.2385937 | 6.49246 | 52365.262 | 95.86 |
| ^1A1 | 3 | 0.2553395 | 6.94814 | 56040.536 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1111557 | 3.02470 | 24395.866 | 99.51 |
| ^3A1 | 2 | 0.2142416 | 5.82981 | 47020.605 | 99.24 |
| ^3A1 | 3 | 0.2551222 | 6.94223 | 55992.860 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1756835 | 4.78059 | 38558.063 | 95.66 |
| ^1B1 | 2 | 0.2630041 | 7.15671 | 57722.736 | 95.55 |
| ^1B1 | 3 | 0.3439266 | 9.35872 | 75483.174 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1489585 | 4.05337 | 32692.602 | 99.49 |
| ^3B1 | 2 | 0.2526612 | 6.87526 | 55452.723 | 98.91 |
| ^3B1 | 3 | 0.3275792 | 8.91388 | 71895.330 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1756835 | 4.78059 | 38558.063 | 95.66 |
| ^1B2 | 2 | 0.2630041 | 7.15671 | 57722.736 | 95.55 |
| ^1B2 | 3 | 0.3439266 | 9.35872 | 75483.174 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1489585 | 4.05337 | 32692.602 | 99.49 |
| ^3B2 | 2 | 0.2526612 | 6.87526 | 55452.723 | 98.91 |
| ^3B2 | 3 | 0.3275792 | 8.91388 | 71895.330 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3379858 | 9.19706 | 74179.298 | 95.42 |
| ^1A2 | 2 | 0.6973958 | 18.97710 | 153060.682 | 0.06 |
| ^1A2 | 3 | 0.7650490 | 20.81804 | 167908.849 | 84.41 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3384914 | 9.21082 | 74290.277 | 99.18 |
| ^3A2 | 2 | 0.6971898 | 18.97150 | 153015.476 | 0.00 |
| ^3A2 | 3 | 0.7643891 | 20.80009 | 167764.011 | 98.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6576353070
2 ^1A1 -7.5501137702
3 ^1A1 -7.5333679884
1 ^3A1 -7.6775517168
2 ^3A1 -7.5744658180
3 ^3A1 -7.5335852170
1 ^1B1 -7.6130239956
2 ^1B1 -7.5257033231
3 ^1B1 -7.4447808121
1 ^3B1 -7.6397490057
2 ^3B1 -7.5360462600
3 ^3B1 -7.4611282313
1 ^1B2 -7.6130239956
2 ^1B2 -7.5257033231
3 ^1B2 -7.4447808121
1 ^3B2 -7.6397490057
2 ^3B2 -7.5360462600
3 ^3B2 -7.4611282313
1 ^1A2 -7.4507217066
2 ^1A2 -7.0913116750
3 ^1A2 -7.0236584461
1 ^3A2 -7.4502160487
2 ^3A2 -7.0915176451
3 ^3A2 -7.0243183766
Total SCF energy: -7.7387116069
Total RSTAR energy: -7.7887074610
Total CCSD energy: -7.8004031261
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1240089 | 3.37445 | 27216.798 | 91.86 |
| ^1A1 | 2 | 0.2312634 | 6.29300 | 50756.458 | 91.16 |
| ^1A1 | 3 | 0.2509631 | 6.82905 | 55080.040 | 92.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1099694 | 2.99242 | 24135.490 | 98.86 |
| ^3A1 | 2 | 0.2110137 | 5.74198 | 46312.157 | 98.28 |
| ^3A1 | 3 | 0.2501203 | 6.80612 | 54895.069 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1677792 | 4.56550 | 36823.278 | 90.67 |
| ^1B1 | 2 | 0.2576961 | 7.01227 | 56557.755 | 91.34 |
| ^1B1 | 3 | 0.3346865 | 9.10728 | 73455.196 | 90.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1455801 | 3.96144 | 31951.142 | 98.49 |
| ^3B1 | 2 | 0.2484763 | 6.76139 | 54534.252 | 97.84 |
| ^3B1 | 3 | 0.3211111 | 8.73788 | 70475.731 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1677792 | 4.56550 | 36823.278 | 90.67 |
| ^1B2 | 2 | 0.2576961 | 7.01227 | 56557.755 | 91.34 |
| ^1B2 | 3 | 0.3346865 | 9.10728 | 73455.196 | 90.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1455801 | 3.96144 | 31951.142 | 98.49 |
| ^3B2 | 2 | 0.2484763 | 6.76139 | 54534.252 | 97.84 |
| ^3B2 | 3 | 0.3211111 | 8.73788 | 70475.731 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3301923 | 8.98499 | 72468.836 | 90.46 |
| ^1A2 | 2 | 0.5429741 | 14.77508 | 119169.035 | 2.67 |
| ^1A2 | 3 | 0.6767864 | 18.41629 | 148537.436 | 4.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3303682 | 8.98978 | 72507.432 | 97.79 |
| ^3A2 | 2 | 0.5331064 | 14.50656 | 117003.323 | 0.00 |
| ^3A2 | 3 | 0.6610587 | 17.98832 | 145085.606 | 0.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6763942697
2 ^1A1 -7.5691396834
3 ^1A1 -7.5494399967
1 ^3A1 -7.6904337433
2 ^3A1 -7.5893894098
3 ^3A1 -7.5502827848
1 ^1B1 -7.6326239252
2 ^1B1 -7.5427070298
3 ^1B1 -7.4657166252
1 ^3B1 -7.6548230098
2 ^3B1 -7.5519267899
3 ^3B1 -7.4792920677
1 ^1B2 -7.6326239252
2 ^1B2 -7.5427070298
3 ^1B2 -7.4657166252
1 ^3B2 -7.6548230098
2 ^3B2 -7.5519267899
3 ^3B2 -7.4792920677
1 ^1A2 -7.4702108127
2 ^1A2 -7.2574290470
3 ^1A2 -7.1236167643
1 ^3A2 -7.4700349532
2 ^3A2 -7.2672967566
3 ^3A2 -7.1393444599
Total SCF energy: -7.7387116069
Total RSTAR energy: -7.8004031261
Total CC3 energy: -7.8006407389
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1234949 | 3.36047 | 27103.997 | 91.57 |
| ^1A1 | 2 | 0.2308438 | 6.28158 | 50664.367 | 90.94 |
| ^1A1 | 3 | 0.2506594 | 6.82079 | 55013.373 | 91.80 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1099346 | 2.99147 | 24127.860 | 98.83 |
| ^3A1 | 2 | 0.2108115 | 5.73647 | 46267.768 | 98.22 |
| ^3A1 | 3 | 0.2498066 | 6.79758 | 54826.201 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1673341 | 4.55339 | 36725.585 | 90.40 |
| ^1B1 | 2 | 0.2573396 | 7.00257 | 56479.522 | 91.09 |
| ^1B1 | 3 | 0.3343259 | 9.09747 | 73376.060 | 90.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1453907 | 3.95628 | 31909.573 | 98.44 |
| ^3B1 | 2 | 0.2481832 | 6.75341 | 54469.917 | 97.78 |
| ^3B1 | 3 | 0.3208472 | 8.73070 | 70417.830 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1673341 | 4.55339 | 36725.585 | 90.40 |
| ^1B2 | 2 | 0.2573396 | 7.00257 | 56479.522 | 91.09 |
| ^1B2 | 3 | 0.3343259 | 9.09747 | 73376.060 | 90.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1453907 | 3.95628 | 31909.573 | 98.44 |
| ^3B2 | 2 | 0.2481832 | 6.75341 | 54469.917 | 97.78 |
| ^3B2 | 3 | 0.3208472 | 8.73070 | 70417.830 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3298079 | 8.97453 | 72384.463 | 90.19 |
| ^1A2 | 2 | 0.5331594 | 14.50800 | 117014.959 | 2.44 |
| ^1A2 | 3 | 0.6668897 | 18.14699 | 146365.374 | 4.04 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3300893 | 8.98219 | 72446.217 | 97.72 |
| ^3A2 | 2 | 0.5230122 | 14.23189 | 114787.917 | 0.00 |
| ^3A2 | 3 | 0.6506412 | 17.70485 | 142799.240 | 0.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6771458395
2 ^1A1 -7.5697968936
3 ^1A1 -7.5499813650
1 ^3A1 -7.6907061186
2 ^3A1 -7.5898292749
3 ^3A1 -7.5508341863
1 ^1B1 -7.6333066588
2 ^1B1 -7.5433011010
3 ^1B1 -7.4663148060
1 ^3B1 -7.6552500241
2 ^3B1 -7.5524575337
3 ^3B1 -7.4797934936
1 ^1B2 -7.6333066588
2 ^1B2 -7.5433011010
3 ^1B2 -7.4663148060
1 ^3B2 -7.6552500241
2 ^3B2 -7.5524575337
3 ^3B2 -7.4797934936
1 ^1A2 -7.4708328531
2 ^1A2 -7.2674813491
3 ^1A2 -7.1337510176
1 ^3A2 -7.4705514844
2 ^3A2 -7.2776285012
3 ^3A2 -7.1499995198
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 645.154 111.035
Date and time (Linux) : Wed Oct 9 17:24:02 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 46 seconds
Total wall time used in DALTON: 1 minute 51 seconds
Date and time (Linux) : Wed Oct 9 17:24:02 2019
Host name : nazare078.cluster
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