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BSE-PES/Data/diatomics/LIH/DZ/lih_lih-19.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:19:33 2019
Host name : nazare086.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
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 1.900
*******************************************************************
*********** 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-pVDZ"
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-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.23864757 Isotope 1
1 : 0.00000000 0.00000000 1.66135243 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-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
H 1 1.0000 7 5 [4s1p|2s1p]
----------------------------------------------------------------------
total: 2 4.0000 34 20
----------------------------------------------------------------------
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 -0.2386475661
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.6613524339
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 : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.890846 0.000000 1.000000 0.000000
IC 0.890846 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 567302.15 MHz ( 18.923163 cm-1)
@ Nuclear repulsion energy : 1.578947368421 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 11 4 4 1
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 H s 16
10 H s 17
11 H pz 20
Symmetry B1 ( 2)
12 Li px 4
13 Li px 7
14 Li dxz 12
15 H px 18
Symmetry B2 ( 3)
16 Li py 5
17 Li py 8
18 Li dyz 14
19 H py 19
Symmetry A2 ( 4)
20 Li dxy 11
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 0.94540974 2.40299171 8.01551754
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
HERMIT - Megabytes written: 0.069
Total CPU time used in HERMIT: 0.03 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
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
-2.520012 -0.556603 -0.160768 -0.066617
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 17:19:33 2019
Host name : nazare086.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 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** 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 -7.85672241114 4.92D-01 -7.86D+00 2 0 0 0
Virial theorem: -V/T = 1.914647
@ MULPOP Li 0.58; H -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.88051054730 1.35D-01 -2.38D-02 2 0 0 0
Virial theorem: -V/T = 1.938877
@ MULPOP Li -0.07; H 0.07;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.88349237648 3.40D-02 -2.98D-03 2 0 0 0
Virial theorem: -V/T = 1.944238
@ MULPOP Li -0.24; H 0.24;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -7.88397388971 1.05D-02 -4.82D-04 2 0 0 0
Virial theorem: -V/T = 1.945114
@ MULPOP Li -0.25; H 0.25;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -7.88404109597 2.47D-03 -6.72D-05 2 0 0 0
Virial theorem: -V/T = 1.945315
@ MULPOP Li -0.25; H 0.25;
-----------------------------------------------------------------------------
@ 6 -7.88404537691 2.65D-04 -4.28D-06 2 0 0 0
Virial theorem: -V/T = 1.945350
@ MULPOP Li -0.25; H 0.25;
-----------------------------------------------------------------------------
@ 7 -7.88404541392 2.64D-05 -3.70D-08 2 0 0 0
Virial theorem: -V/T = 1.945361
@ MULPOP Li -0.25; H 0.25;
-----------------------------------------------------------------------------
@ 8 -7.88404541413 3.79D-06 -2.07D-10 2 0 0 0
Virial theorem: -V/T = 1.945362
@ MULPOP Li -0.25; H 0.25;
-----------------------------------------------------------------------------
@ 9 -7.88404541413 5.30D-07 -4.28D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.884045414131 5.30D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.44012497 -0.32189947 0.00792878 0.09375802 0.14806545
0.33597300 0.37678342 0.67535069 0.91700779 1.44206216
2.43233679
2 B1 0.04620405 0.18439482 0.37112793 1.79491265
3 B2 0.04620405 0.18439482 0.37112793 1.79491265
4 A2 0.37678342
E(LUMO) : 0.00792878 au (symmetry 1)
- E(HOMO) : -0.32189947 au (symmetry 1)
------------------------------------------
gap : 0.32982825 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.884045414131
@ Nuclear repulsion: 1.578947368421
@ Electronic energy: -9.462992782552
@ Final gradient norm: 0.000000530480
Date and time (Linux) : Wed Oct 9 17:19:33 2019
Host name : nazare086.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 0.9869 -0.0291 -0.0453 0.0436 -0.0991 0.0595 0.0000
2 Li :s -0.0201 0.5412 0.0548 0.1255 -0.6126 0.1488 0.0000
3 Li :s -0.0002 0.0180 0.8876 -0.7725 1.4451 -0.3211 -0.0000
4 Li :pz -0.0157 0.4576 -0.1142 0.4542 1.0070 0.2571 0.0000
5 Li :pz 0.0043 -0.0571 -0.5147 -1.0600 -0.4167 -0.1827 -0.0000
6 Li :dxx 0.0023 -0.0274 -0.0406 0.0062 -0.1638 0.3423 -0.5000
7 Li :dyy 0.0023 -0.0274 -0.0406 0.0062 -0.1638 0.3423 0.5000
8 Li :dzz -0.0011 0.0368 0.0138 0.0383 -0.1377 -0.4704 0.0000
9 H :s 0.0340 0.8163 -0.1490 0.1692 -0.0663 -0.1853 -0.0000
10 H :s -0.0014 -0.4526 -0.1294 0.1556 -0.5158 0.1905 -0.0000
11 H :pz -0.0023 -0.0305 0.0163 -0.0130 0.0549 0.0188 -0.0000
Orbital 8 9 10 11
1 Li :s 0.3952 0.2908 -2.7511 4.3272
2 Li :s 2.3123 1.6034 -7.0169 9.8816
3 Li :s 0.5740 0.1174 0.8291 -0.9428
4 Li :pz -0.6009 0.0435 -3.1947 3.9874
5 Li :pz 0.2330 -0.2941 0.4142 -0.5367
6 Li :dxx -0.7206 -0.6718 0.9743 -1.3731
7 Li :dyy -0.7206 -0.6718 0.9743 -1.3731
8 Li :dzz -1.0190 -0.5534 -0.1636 -0.3102
9 H :s 0.9416 -2.3174 0.6452 -0.2674
10 H :s -0.4533 2.8898 4.7900 -6.6923
11 H :pz 0.0116 0.1705 0.6438 0.9921
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0521 -1.2752 0.1303 -0.3924
2 Li :px 0.9643 0.8477 -0.0368 0.1603
3 Li :dxz -0.0519 0.0946 1.0007 -0.3428
4 H :px 0.0129 -0.0022 -0.0199 1.1085
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0521 -1.2752 0.1303 -0.3924
2 Li :py 0.9643 0.8477 -0.0368 0.1603
3 Li :dyz -0.0519 0.0946 1.0007 -0.3428
4 H :py 0.0129 -0.0022 -0.0199 1.1085
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:19:33 2019
Host name : nazare086.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 : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster MP2 energy : -7.9139268770730569
Iter. 1: Coupled cluster CC2 energy : -7.9139255992428295
Iter. 2: Coupled cluster CC2 energy : -7.9140199478603979
Iter. 3: Coupled cluster CC2 energy : -7.9140258571209730
Iter. 4: Coupled cluster CC2 energy : -7.9140227190029968
Iter. 5: Coupled cluster CC2 energy : -7.9140231748306720
Iter. 6: Coupled cluster CC2 energy : -7.9140232119154739
Iter. 7: Coupled cluster CC2 energy : -7.9140231874620106
Iter. 8: Coupled cluster CC2 energy : -7.9140231873007920
CC2 energy converged to within 0.10D-07 is -7.914023187301
Final 2-norm of the CC vector function: 3.83183571D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8840454141
Total MP2 energy: -7.9139268771
Total CC2 energy: -7.9140231873
+--------------------------------------------+
! 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: 264
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1478183147 4.0223409551
2 0.2549519572 6.9375956619
3 0.2851028519 7.7580432421
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.766204872581194
@@ 1 2 -7.659071230121796
@@ 1 3 -7.628920335412221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6489 %
Double Excitation Contribution : 3.3511 %
||T1||/||T2|| : 5.3704
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 | 10 | | 0.916580 |
| 1 1 | 3 2 | 12 | | -0.316980 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.077311 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.105528 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.076773 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.052495 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.052851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196620
Printed all double excitations greater than 0.036612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9891 %
Double Excitation Contribution : 3.0109 %
||T1||/||T2|| : 5.6756
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 | 11 | | 0.966660 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.049368 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.115347 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.054382 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.063688 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.054907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196966
Printed all double excitations greater than 0.034704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1873 %
Double Excitation Contribution : 3.8127 %
||T1||/||T2|| : 5.0228
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 | 10 | | 0.331022 |
| 1 1 | 3 2 | 12 | | 0.912117 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.040215 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.046270 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.085059 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.100596 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.077880 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.052958 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.059889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196150
Printed all double excitations greater than 0.039052
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1286625713 3.5010866607
2 0.2250942053 6.1251249028
3 0.2847127452 7.7474278987
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.785360616015885
@@ 1 2 -7.688928982039021
@@ 1 3 -7.629310442115976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5091 %
Double Excitation Contribution (+/-): 0.0039 % / 0.4871 %
||T1||/||T2|| : 14.2369
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 | 10 | | 0.875419 |
| 1 1 | 2 2 | 11 | | -0.348683 |
| 1 1 | 3 2 | 12 | | -0.279080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.034903 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.034888 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.025804 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.027738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199508
Printed all double excitations greater than 0.014013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3489 %
Double Excitation Contribution (+/-): 0.0024 % / 0.6486 %
||T1||/||T2|| : 12.3530
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 | 10 | | 0.301550 |
| 1 1 | 2 2 | 11 | | 0.902633 |
| 1 1 | 3 2 | 12 | | -0.240052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052212 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.016640 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.026453 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.033855 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.030133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0927 %
Double Excitation Contribution (+/-): 0.0038 % / 0.9035 %
||T1||/||T2|| : 10.4508
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 | 10 | | 0.349197 |
| 1 1 | 3 2 | 12 | | 0.918897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.037216 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.033320 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.048176 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.038311 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.028816 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.028208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019050
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1888700425 5.1394152920
2 0.2928514333 7.9688928682
3 0.4606683706 12.5354240249
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.725153144808801
@@ 2 2 -7.621171753990615
@@ 2 3 -7.453354816731457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7887 %
Double Excitation Contribution : 4.2113 %
||T1||/||T2|| : 4.7693
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 | 5 | | 0.893024 |
| 2 1 | 2 2 | 6 | | -0.398287 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.086668 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.111390 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.081426 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.062780 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.058812 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.045279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195743
Printed all double excitations greater than 0.041043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3620 %
Double Excitation Contribution : 3.6380 %
||T1||/||T2|| : 5.1466
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 | 5 | | 0.396015 |
| 2 1 | 2 2 | 6 | | 0.897924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.041589 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.071027 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.069375 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.079958 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.083752 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.043494 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.059955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.196328
Printed all double excitations greater than 0.038147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0454 %
Double Excitation Contribution : 2.9546 %
||T1||/||T2|| : 5.7311
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 | 7 | | 0.984236 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.035037 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.035370 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.052249 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084526 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.066243 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.070635 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.067301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.197023
Printed all double excitations greater than 0.034378
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1640343388 4.4636014173
2 0.2766950458 7.5292552005
3 0.4167581619 11.3405664648
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.749988848479978
@@ 2 2 -7.637328141491381
@@ 2 3 -7.497265025447362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4923 %
Double Excitation Contribution (+/-): 0.0026 % / 0.5051 %
||T1||/||T2|| : 13.9994
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 | 5 | | 0.807340 |
| 2 1 | 2 2 | 6 | | -0.552891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.024954 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.038689 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.026756 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.025312 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.024590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1586 %
Double Excitation Contribution (+/-): 0.0025 % / 0.8389 %
||T1||/||T2|| : 10.8557
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 | 5 | | 0.573283 |
| 2 1 | 2 2 | 6 | | 0.795838 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028786 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041926 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.027255 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.025444 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022078 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026674 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.037351 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025072 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.021369 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.020872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4246 %
Double Excitation Contribution (+/-): 0.0031 % / 0.5723 %
||T1||/||T2|| : 13.1454
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 | 6 | | 0.242205 |
| 2 1 | 3 2 | 7 | | 0.964294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.018111 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.017342 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031276 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037596 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030442 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.021834 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.024028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.015171
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1888700425 5.1394152920
2 0.2928514333 7.9688928682
3 0.4606683706 12.5354240249
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.725153144808802
@@ 3 2 -7.621171753990615
@@ 3 3 -7.453354816731457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7887 %
Double Excitation Contribution : 4.2113 %
||T1||/||T2|| : 4.7693
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 | 5 | | 0.893024 |
| 3 1 | 2 2 | 6 | | -0.398287 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.086668 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.111390 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.081426 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.062780 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.058812 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.045279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195743
Printed all double excitations greater than 0.041043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3620 %
Double Excitation Contribution : 3.6380 %
||T1||/||T2|| : 5.1466
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 | 5 | | 0.396015 |
| 3 1 | 2 2 | 6 | | 0.897924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.041589 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.071027 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.069375 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.079958 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.083752 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.043494 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.059955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.196328
Printed all double excitations greater than 0.038147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0454 %
Double Excitation Contribution : 2.9546 %
||T1||/||T2|| : 5.7311
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 | 7 | | 0.984236 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.035037 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.035370 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.052249 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084526 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.066243 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.070635 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.067301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.197023
Printed all double excitations greater than 0.034378
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1640343388 4.4636014173
2 0.2766950458 7.5292552005
3 0.4167581619 11.3405664648
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.749988848479979
@@ 3 2 -7.637328141491382
@@ 3 3 -7.497265025447364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4923 %
Double Excitation Contribution (+/-): 0.0026 % / 0.5051 %
||T1||/||T2|| : 13.9994
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 | 5 | | 0.807340 |
| 3 1 | 2 2 | 6 | | -0.552891 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.024954 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.038689 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.026756 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.025312 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.024590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1586 %
Double Excitation Contribution (+/-): 0.0025 % / 0.8389 %
||T1||/||T2|| : 10.8557
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 | 5 | | 0.573283 |
| 3 1 | 2 2 | 6 | | 0.795838 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028786 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041926 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.027255 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.025444 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022078 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026674 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.037351 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025072 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.021369 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.020872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4246 %
Double Excitation Contribution (+/-): 0.0031 % / 0.5723 %
||T1||/||T2|| : 13.1454
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 | 6 | | 0.242205 |
| 3 1 | 3 2 | 7 | | 0.964294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.018111 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.017342 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031276 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037596 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030442 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.021834 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.024028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.015171
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4452790137 12.1166583221
2 0.7367728122 20.0486080681
3 0.8743977994 23.7935744718
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.468744173613447
@@ 4 2 -7.177250375103799
@@ 4 3 -7.039625387900841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6333 %
Double Excitation Contribution : 4.3667 %
||T1||/||T2|| : 4.6798
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 | 2 | | 0.977920 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.045162 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043676 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043676 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.057943 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.077316 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.093553 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.092807 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.058395 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.060479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.195585
Printed all double excitations greater than 0.041793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1770 %
Double Excitation Contribution : 99.8230 %
||T1||/||T2|| : 0.0421
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 | 2 | | 0.042069 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.008414
Printed all double excitations greater than 0.199823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707100 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no.139
Start vector guessed from diagonal
... selected element no.147
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4423032101 12.0356825879
2 0.7362070261 20.0332122464
3 0.8743996151 23.7936238785
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.471719977180840
@@ 4 2 -7.177816161157901
@@ 4 3 -7.039623572239494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4272 %
Double Excitation Contribution (+/-): 0.0027 % / 0.5701 %
||T1||/||T2|| : 13.1753
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 | 2 | | 0.997130 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.030005 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.041826 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.034291 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.026536 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.029614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0332 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 | 5 5 | (-) 37 | 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 : 23.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0017 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9983 %
||T1||/||T2|| : 0.0042
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 | 2 | | -0.004155 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000831
Printed all double excitations greater than 0.199998
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -7.9140231873007920
Iter. 1: Coupled cluster CCSD energy : -7.9209540527573932
Iter. 2: Coupled cluster CCSD energy : -7.9238008845230778
Iter. 3: Coupled cluster CCSD energy : -7.9238927693724710
Iter. 4: Coupled cluster CCSD energy : -7.9239364384750433
Iter. 5: Coupled cluster CCSD energy : -7.9239353775876440
Iter. 6: Coupled cluster CCSD energy : -7.9239348737325610
Iter. 7: Coupled cluster CCSD energy : -7.9239367405256447
Iter. 8: Coupled cluster CCSD energy : -7.9239370459295699
Iter. 9: Coupled cluster CCSD energy : -7.9239369632542012
Iter. 10: Coupled cluster CCSD energy : -7.9239369139365881
Iter. 11: Coupled cluster CCSD energy : -7.9239369097778809
CCSD energy converged to within 0.10D-07 is -7.923936909778
Final 2-norm of the CC vector function: 3.55642711D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8840454141
Total RSTAR energy: -7.9140231873
Total CCSD energy: -7.9239369098
+--------------------------------------------+
! 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: 264
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 0.1395743644 3.7980116546
2 0.2454817464 6.6798981178
3 0.2791175902 7.5951759855
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.784362545412313
@@ 1 2 -7.678455163379813
@@ 1 3 -7.644819319621102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8002 %
Double Excitation Contribution : 8.1998 %
||T1||/||T2|| : 3.3460
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 | 10 | | 0.890621 |
| 1 1 | 3 2 | 12 | | -0.310840 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.101616 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160304 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.119305 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.088032 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.107292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.191625
Printed all double excitations greater than 0.057270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5520 %
Double Excitation Contribution : 7.4480 %
||T1||/||T2|| : 3.5251
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 | 11 | | 0.938193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085450 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.160681 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095827 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.113479 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.114179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.192408
Printed all double excitations greater than 0.054582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1953 %
Double Excitation Contribution : 7.8047 %
||T1||/||T2|| : 3.4370
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 | 10 | | 0.332941 |
| 1 1 | 3 2 | 12 | | 0.886376 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.098605 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.143618 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.115342 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.091605 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.109115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.192037
Printed all double excitations greater than 0.055874
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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 0.1266158092 3.4453914312
2 0.2213589340 6.0234830005
3 0.2782996044 7.5729174617
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.797321100578551
@@ 1 2 -7.702577975808495
@@ 1 3 -7.645637305344834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8044 %
Double Excitation Contribution (+/-): 0.0045 % / 1.1911 %
||T1||/||T2|| : 9.0907
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 | 10 | | 0.882843 |
| 1 1 | 2 2 | 11 | | -0.318777 |
| 1 1 | 3 2 | 12 | | -0.287024 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052948 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049242 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.044548 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.049713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4377 %
Double Excitation Contribution (+/-): 0.0021 % / 1.5602 %
||T1||/||T2|| : 7.9378
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 | 10 | | 0.251822 |
| 1 1 | 2 2 | 11 | | 0.915145 |
| 1 1 | 3 2 | 12 | | -0.235247 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073417 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044237 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.049163 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9108 %
Double Excitation Contribution (+/-): 0.0039 % / 2.0854 %
||T1||/||T2|| : 6.8458
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 | 10 | | 0.350953 |
| 1 1 | 3 2 | 12 | | 0.910245 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041322 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.053568 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071727 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.057206 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.047899 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.054627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197900
Printed all double excitations greater than 0.028908
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1800620190 4.8997367807
2 0.2855749855 7.7708906507
3 0.4504293054 12.2568048878
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.743874890774263
@@ 2 2 -7.638361924296932
@@ 2 3 -7.473507604409425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9110 %
Double Excitation Contribution : 9.0890 %
||T1||/||T2|| : 3.1626
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 | 5 | | 0.864100 |
| 2 1 | 2 2 | 6 | | -0.400180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.108813 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151158 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112654 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100316 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112697 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060324 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069115 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190695
Printed all double excitations greater than 0.060296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8059 %
Double Excitation Contribution : 8.1941 %
||T1||/||T2|| : 3.3472
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 | 5 | | 0.404538 |
| 2 1 | 2 2 | 6 | | 0.868242 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077998 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059117 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.106836 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131062 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.122638 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079699 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.191631
Printed all double excitations greater than 0.057251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6652 %
Double Excitation Contribution : 8.3348 %
||T1||/||T2|| : 3.3163
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 | 7 | | 0.955601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096118 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.160220 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.113007 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.120482 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.191484
Printed all double excitations greater than 0.057740
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1599852585 4.3534203363
2 0.2712533996 7.3811804761
3 0.4107288247 11.1764998560
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.763951651302030
@@ 2 2 -7.652683510128432
@@ 2 3 -7.513208085042721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4507 %
Double Excitation Contribution (+/-): 0.0027 % / 1.5466 %
||T1||/||T2|| : 7.9717
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 | 5 | | 0.812619 |
| 2 1 | 2 2 | 6 | | -0.539610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042063 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062274 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044559 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043250 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047880 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031928 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.024953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0509 %
Double Excitation Contribution (+/-): 0.0023 % / 1.9467 %
||T1||/||T2|| : 7.0927
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 | 5 | | 0.552222 |
| 2 1 | 2 2 | 6 | | 0.805399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034692 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051068 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.036885 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038529 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041021 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042779 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061364 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042481 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037334 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198041
Printed all double excitations greater than 0.027922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2200 %
Double Excitation Contribution (+/-): 0.0031 % / 1.7769 %
||T1||/||T2|| : 7.4282
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 | 6 | | 0.218455 |
| 2 1 | 3 2 | 7 | | 0.964022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027029 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057174 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068953 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050540 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.040272 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026684
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1800620190 4.8997367807
2 0.2855749855 7.7708906507
3 0.4504293054 12.2568048878
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.743874890774265
@@ 3 2 -7.638361924296933
@@ 3 3 -7.473507604409425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9110 %
Double Excitation Contribution : 9.0890 %
||T1||/||T2|| : 3.1626
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 | 5 | | 0.864100 |
| 3 1 | 2 2 | 6 | | -0.400180 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.108813 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151158 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112654 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100316 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112697 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060324 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069115 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190695
Printed all double excitations greater than 0.060296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8059 %
Double Excitation Contribution : 8.1941 %
||T1||/||T2|| : 3.3472
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 | 5 | | 0.404538 |
| 3 1 | 2 2 | 6 | | 0.868242 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077998 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059117 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.106836 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131062 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.122638 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079699 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.191631
Printed all double excitations greater than 0.057251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6652 %
Double Excitation Contribution : 8.3348 %
||T1||/||T2|| : 3.3163
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 | 7 | | 0.955601 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096118 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.160220 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.113007 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.120482 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.191484
Printed all double excitations greater than 0.057740
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1599852585 4.3534203363
2 0.2712533996 7.3811804761
3 0.4107288247 11.1764998560
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.763951651302031
@@ 3 2 -7.652683510128434
@@ 3 3 -7.513208085042723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4507 %
Double Excitation Contribution (+/-): 0.0027 % / 1.5466 %
||T1||/||T2|| : 7.9717
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 | 5 | | 0.812619 |
| 3 1 | 2 2 | 6 | | -0.539610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042063 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062274 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044559 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043250 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047880 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031928 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.024953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0509 %
Double Excitation Contribution (+/-): 0.0023 % / 1.9467 %
||T1||/||T2|| : 7.0927
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 | 5 | | 0.552222 |
| 3 1 | 2 2 | 6 | | 0.805399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034692 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051068 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.036885 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038529 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041021 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042779 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061364 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042481 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037334 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198041
Printed all double excitations greater than 0.027922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2200 %
Double Excitation Contribution (+/-): 0.0031 % / 1.7769 %
||T1||/||T2|| : 7.4282
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 | 6 | | 0.218455 |
| 3 1 | 3 2 | 7 | | 0.964022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027029 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057174 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068953 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050540 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.040272 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026684
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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 0.4323772603 11.7655837532
2 0.6023278220 16.3901737841
3 0.7082110551 19.2714031230
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.491559649496772
@@ 4 2 -7.321609087801577
@@ 4 3 -7.215725854644512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9224 %
Double Excitation Contribution : 11.0776 %
||T1||/||T2|| : 2.8332
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 | 2 | | 0.942985 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.075776 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.075776 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.100416 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.068611 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.068611 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104089 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146909 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.115089 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.096134 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.111815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.188597
Printed all double excitations greater than 0.066566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6711 %
Double Excitation Contribution : 98.3289 %
||T1||/||T2|| : 0.1304
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 | 2 | | -0.129263 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.463724 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.461672 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.212767 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.461672 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.356541 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.212767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.025854
Printed all double excitations greater than 0.198322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.643747 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.277239 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.643747 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.277239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
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 0.4337273080 11.8023204210
2 0.5819330880 15.8352048419
3 0.7131766571 19.4065240263
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.490209601753183
@@ 4 2 -7.342003821784238
@@ 4 3 -7.210760252664807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0429 %
Double Excitation Contribution (+/-): 0.0026 % / 1.9546 %
||T1||/||T2|| : 7.0778
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 | 2 | | 0.990165 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.055859 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.077893 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059829 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.049556 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.059207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198033
Printed all double excitations greater than 0.027979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0071 % / 99.9929 %
||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 | 5 5 | (-) 37 | 0.447812 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.463376 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.227666 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.463376 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.405537 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.205760 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.227667 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.205759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
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 : 19.4065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2320 %
Double Excitation Contribution (+/-): 0.0029 % / 99.7651 %
||T1||/||T2|| : 0.0482
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 | 2 | | -0.048167 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.642012 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.273946 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.642014 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.273941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.009633
Printed all double excitations greater than 0.199768
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -7.9239369097778809
Iter. 1: Coupled cluster CC3 energy : -7.9239742973313483
Iter. 2: Coupled cluster CC3 energy : -7.9239811136455067
Iter. 3: Coupled cluster CC3 energy : -7.9239832863871831
Iter. 4: Coupled cluster CC3 energy : -7.9239836218390254
Iter. 5: Coupled cluster CC3 energy : -7.9239835457067880
Iter. 6: Coupled cluster CC3 energy : -7.9239834475750346
Iter. 7: Coupled cluster CC3 energy : -7.9239834257846855
Iter. 8: Coupled cluster CC3 energy : -7.9239834290683362
CC3 energy converged to within 0.10D-07 is -7.923983429068
Final 2-norm of the CC vector function: 1.41819005D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8840454141
Total RSTAR energy: -7.9239369098
Total CC3 energy: -7.9239834291
+--------------------------------------------+
! 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: 264
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= 0.279118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1394627682 3.7949749684
2 0.2454795103 6.6798372696
3 0.2791130328 7.5950519747
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.784520660872221
@@ 1 2 -7.678503918800383
@@ 1 3 -7.644870396226151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7055 %
Double Excitation Contribution : 8.2945 %
||T1||/||T2|| : 3.3251
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 | 10 | | 0.889964 |
| 1 1 | 3 2 | 12 | | -0.310815 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102426 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161442 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.120027 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.088124 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.107518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191526
Printed all double excitations greater than 0.057600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4944 %
Double Excitation Contribution : 7.5056 %
||T1||/||T2|| : 3.5105
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 | 11 | | 0.937783 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086016 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161466 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.096287 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.113706 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.114373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.192348
Printed all double excitations greater than 0.054793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1187 %
Double Excitation Contribution : 7.8813 %
||T1||/||T2|| : 3.4188
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 | 10 | | 0.333280 |
| 1 1 | 3 2 | 12 | | 0.886024 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099364 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.144492 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.116047 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.091803 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.109332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.191957
Printed all double excitations greater than 0.056147
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= 0.279113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139463 3.794975
2 0.245480 6.679837
3 0.279113 7.595052
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 -7.644870396199082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7055 %
Double Excitation Contribution : 8.2945 %
||T1||/||T2|| : 3.3251
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 | 10 | | 0.889964 |
| 1 1 | 3 2 | 12 | | -0.310815 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102426 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161442 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.120027 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.088124 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.107518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191526
Printed all double excitations greater than 0.057600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4944 %
Double Excitation Contribution : 7.5056 %
||T1||/||T2|| : 3.5105
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 | 11 | | 0.937783 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086016 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161466 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.096287 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.113706 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.114373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.192348
Printed all double excitations greater than 0.054793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1187 %
Double Excitation Contribution : 7.8813 %
||T1||/||T2|| : 3.4188
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 | 10 | | 0.333280 |
| 1 1 | 3 2 | 12 | | 0.886024 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099364 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.144492 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.116047 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.091803 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.109332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.191957
Printed all double excitations greater than 0.056147
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= 0.245480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139463 3.794991
2 0.245479 6.679829
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.678504213559846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7055 %
Double Excitation Contribution : 8.2945 %
||T1||/||T2|| : 3.3251
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 | 10 | | 0.889965 |
| 1 1 | 3 2 | 12 | | -0.310816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102426 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161441 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.120027 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.088124 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.107519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.191526
Printed all double excitations greater than 0.057600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4944 %
Double Excitation Contribution : 7.5056 %
||T1||/||T2|| : 3.5105
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 | 11 | | 0.937784 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086016 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161466 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.096287 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.113706 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.114373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.192348
Printed all double excitations greater than 0.054793
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139465 3.795042
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.784518211073727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7055 %
Double Excitation Contribution : 8.2945 %
||T1||/||T2|| : 3.3251
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 | 10 | | 0.889965 |
| 1 1 | 3 2 | 12 | | -0.310816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102426 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161441 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.120027 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.088124 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.107519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.191526
Printed all double excitations greater than 0.057600
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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= 0.278300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1266885799 3.4473716236
2 0.2214260973 6.0253106068
3 0.2782994443 7.5729131053
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.797294849134243
@@ 1 2 -7.702557331802414
@@ 1 3 -7.645683984730259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7918 %
Double Excitation Contribution (+/-): 0.0047 % / 1.2035 %
||T1||/||T2|| : 9.0427
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 | 10 | | 0.882788 |
| 1 1 | 2 2 | 11 | | -0.318451 |
| 1 1 | 3 2 | 12 | | -0.287363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053328 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049572 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.044694 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.049789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4238 %
Double Excitation Contribution (+/-): 0.0022 % / 1.5740 %
||T1||/||T2|| : 7.9020
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 | 10 | | 0.251419 |
| 1 1 | 2 2 | 11 | | 0.915179 |
| 1 1 | 3 2 | 12 | | -0.235141 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073935 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044424 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.049242 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8877 %
Double Excitation Contribution (+/-): 0.0040 % / 2.1082 %
||T1||/||T2|| : 6.8076
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 | 10 | | 0.351087 |
| 1 1 | 3 2 | 12 | | 0.910040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041563 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054056 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072215 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.057578 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.048017 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.054755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029067
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= 0.278299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126689 3.447372
2 0.221426 6.025311
3 0.278299 7.572913
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 -7.645683984735288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7918 %
Double Excitation Contribution (+/-): 0.0047 % / 1.2035 %
||T1||/||T2|| : 9.0427
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 | 10 | | 0.882788 |
| 1 1 | 2 2 | 11 | | -0.318451 |
| 1 1 | 3 2 | 12 | | -0.287363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053328 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049572 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.044694 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.049789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4238 %
Double Excitation Contribution (+/-): 0.0022 % / 1.5740 %
||T1||/||T2|| : 7.9020
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 | 10 | | 0.251419 |
| 1 1 | 2 2 | 11 | | 0.915179 |
| 1 1 | 3 2 | 12 | | -0.235141 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073935 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044424 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.049242 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8877 %
Double Excitation Contribution (+/-): 0.0040 % / 2.1082 %
||T1||/||T2|| : 6.8076
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 | 10 | | 0.351087 |
| 1 1 | 3 2 | 12 | | 0.910040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041563 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054056 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072215 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.057578 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.048017 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.054755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029067
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= 0.221426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126687 3.447320
2 0.221425 6.025269
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.702558876286118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7918 %
Double Excitation Contribution (+/-): 0.0047 % / 1.2035 %
||T1||/||T2|| : 9.0427
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 | 10 | | 0.882789 |
| 1 1 | 2 2 | 11 | | -0.318448 |
| 1 1 | 3 2 | 12 | | -0.287364 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053329 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049572 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.044694 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.049789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4238 %
Double Excitation Contribution (+/-): 0.0022 % / 1.5740 %
||T1||/||T2|| : 7.9021
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 | 10 | | 0.251413 |
| 1 1 | 2 2 | 11 | | 0.915180 |
| 1 1 | 3 2 | 12 | | -0.235139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073935 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044424 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.049242 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025110
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126684 3.447238
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.797299754234745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7918 %
Double Excitation Contribution (+/-): 0.0047 % / 1.2035 %
||T1||/||T2|| : 9.0427
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 | 10 | | 0.882789 |
| 1 1 | 2 2 | 11 | | -0.318448 |
| 1 1 | 3 2 | 12 | | -0.287364 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053329 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049572 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.044694 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.049789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021983
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.450429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1800112304 4.8983547531
2 0.2855218674 7.7694452334
3 0.4504272533 12.2567490480
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.743972198645519
@@ 2 2 -7.638461561695572
@@ 2 3 -7.473556175775783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8285 %
Double Excitation Contribution : 9.1715 %
||T1||/||T2|| : 3.1470
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 | 5 | | 0.863389 |
| 2 1 | 2 2 | 6 | | -0.400674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109598 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151953 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113170 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100441 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112833 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060866 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069656 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190608
Printed all double excitations greater than 0.060569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7334 %
Double Excitation Contribution : 8.2666 %
||T1||/||T2|| : 3.3312
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 | 5 | | 0.405146 |
| 2 1 | 2 2 | 6 | | 0.867539 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.078552 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059363 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107635 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131737 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.123120 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079775 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.191555
Printed all double excitations greater than 0.057504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5903 %
Double Excitation Contribution : 8.4097 %
||T1||/||T2|| : 3.3002
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 | 7 | | 0.955213 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096826 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.161199 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.113603 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.120710 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.191406
Printed all double excitations greater than 0.057999
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= 0.450427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180011 4.898355
2 0.285522 7.769445
3 0.450427 12.256749
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 -7.473556175763573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8285 %
Double Excitation Contribution : 9.1715 %
||T1||/||T2|| : 3.1470
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 | 5 | | 0.863389 |
| 2 1 | 2 2 | 6 | | -0.400674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109598 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151953 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113170 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100441 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112833 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060866 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069656 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190608
Printed all double excitations greater than 0.060569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7334 %
Double Excitation Contribution : 8.2666 %
||T1||/||T2|| : 3.3312
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 | 5 | | 0.405146 |
| 2 1 | 2 2 | 6 | | 0.867539 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.078552 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059363 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107635 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131737 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.123120 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079775 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.191555
Printed all double excitations greater than 0.057504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5903 %
Double Excitation Contribution : 8.4097 %
||T1||/||T2|| : 3.3002
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 | 7 | | 0.955213 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096826 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.161199 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.113603 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.120710 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.191406
Printed all double excitations greater than 0.057999
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= 0.285522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180014 4.898427
2 0.285524 7.769512
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.638459122022961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8285 %
Double Excitation Contribution : 9.1715 %
||T1||/||T2|| : 3.1470
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 | 5 | | 0.863398 |
| 2 1 | 2 2 | 6 | | -0.400655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109599 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151955 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113171 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100442 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112834 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060863 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069654 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190608
Printed all double excitations greater than 0.060569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7334 %
Double Excitation Contribution : 8.2666 %
||T1||/||T2|| : 3.3312
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 | 5 | | 0.405126 |
| 2 1 | 2 2 | 6 | | 0.867548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.078549 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059361 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107637 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131739 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.123122 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079775 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.191555
Printed all double excitations greater than 0.057504
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180015 4.898464
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.743968192057944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8328 %
Double Excitation Contribution : 9.1672 %
||T1||/||T2|| : 3.1478
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 | 5 | | 0.863423 |
| 2 1 | 2 2 | 6 | | -0.400657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109548 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151903 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113142 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100434 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112833 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060844 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069634 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190613
Printed all double excitations greater than 0.060555
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.410729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1599930085 4.3536312239
2 0.2712578170 7.3813006771
3 0.4107254773 11.1764087674
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.763990420617706
@@ 2 2 -7.652725612112663
@@ 2 3 -7.513257951776549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4354 %
Double Excitation Contribution (+/-): 0.0028 % / 1.5619 %
||T1||/||T2|| : 7.9317
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 | 5 | | 0.812288 |
| 2 1 | 2 2 | 6 | | -0.539954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042399 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062633 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044796 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047948 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032179 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0327 %
Double Excitation Contribution (+/-): 0.0024 % / 1.9648 %
||T1||/||T2|| : 7.0591
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 | 5 | | 0.552449 |
| 2 1 | 2 2 | 6 | | 0.805155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034998 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051405 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.037101 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038629 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041100 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043081 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061681 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042693 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037381 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1985 %
Double Excitation Contribution (+/-): 0.0033 % / 1.7983 %
||T1||/||T2|| : 7.3829
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 | 6 | | 0.218201 |
| 2 1 | 3 2 | 7 | | 0.963976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027413 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057659 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069356 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050809 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.040345 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198190
Printed all double excitations greater than 0.026844
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= 0.410725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159993 4.353631
2 0.271258 7.381301
3 0.410725 11.176409
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 -7.513257951862944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4354 %
Double Excitation Contribution (+/-): 0.0028 % / 1.5619 %
||T1||/||T2|| : 7.9317
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 | 5 | | 0.812288 |
| 2 1 | 2 2 | 6 | | -0.539954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042399 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062633 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044796 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047948 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032179 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0327 %
Double Excitation Contribution (+/-): 0.0024 % / 1.9648 %
||T1||/||T2|| : 7.0591
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 | 5 | | 0.552449 |
| 2 1 | 2 2 | 6 | | 0.805155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034998 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051405 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.037101 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038629 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041100 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043081 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061681 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042693 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037381 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1985 %
Double Excitation Contribution (+/-): 0.0033 % / 1.7983 %
||T1||/||T2|| : 7.3829
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 | 6 | | 0.218201 |
| 2 1 | 3 2 | 7 | | 0.963976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027413 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057659 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069356 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050809 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.040345 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198190
Printed all double excitations greater than 0.026844
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= 0.271258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159990 4.353549
2 0.271254 7.381208
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.652729027824310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4353 %
Double Excitation Contribution (+/-): 0.0028 % / 1.5619 %
||T1||/||T2|| : 7.9317
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 | 5 | | 0.812298 |
| 2 1 | 2 2 | 6 | | -0.539941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042400 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062634 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044797 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047949 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032178 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0327 %
Double Excitation Contribution (+/-): 0.0024 % / 1.9648 %
||T1||/||T2|| : 7.0592
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 | 5 | | 0.552435 |
| 2 1 | 2 2 | 6 | | 0.805164 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034997 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051403 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.037100 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038629 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041099 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043081 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061682 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042694 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037382 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028052
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159989 4.353535
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 -7.763993961876224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4356 %
Double Excitation Contribution (+/-): 0.0028 % / 1.5616 %
||T1||/||T2|| : 7.9324
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 | 5 | | 0.812302 |
| 2 1 | 2 2 | 6 | | -0.539939 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042389 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062618 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044792 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047960 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032174 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025015
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.450429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1800112304 4.8983547531
2 0.2855218674 7.7694452334
3 0.4504272533 12.2567490480
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.743972198645518
@@ 3 2 -7.638461561695573
@@ 3 3 -7.473556175775784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8285 %
Double Excitation Contribution : 9.1715 %
||T1||/||T2|| : 3.1470
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 | 5 | | 0.863389 |
| 3 1 | 2 2 | 6 | | -0.400674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109598 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151953 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113170 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100441 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112833 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060866 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069656 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190608
Printed all double excitations greater than 0.060569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7334 %
Double Excitation Contribution : 8.2666 %
||T1||/||T2|| : 3.3312
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 | 5 | | 0.405146 |
| 3 1 | 2 2 | 6 | | 0.867539 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.078552 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059363 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107635 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131737 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.123120 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079775 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.191555
Printed all double excitations greater than 0.057504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5903 %
Double Excitation Contribution : 8.4097 %
||T1||/||T2|| : 3.3002
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 | 7 | | 0.955213 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096826 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.161199 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.113603 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.120710 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.191406
Printed all double excitations greater than 0.057999
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= 0.450427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180011 4.898355
2 0.285522 7.769445
3 0.450427 12.256749
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 -7.473556175763573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8285 %
Double Excitation Contribution : 9.1715 %
||T1||/||T2|| : 3.1470
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 | 5 | | 0.863389 |
| 3 1 | 2 2 | 6 | | -0.400674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109598 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151953 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113170 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100441 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112833 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060866 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069656 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190608
Printed all double excitations greater than 0.060569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7334 %
Double Excitation Contribution : 8.2666 %
||T1||/||T2|| : 3.3312
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 | 5 | | 0.405146 |
| 3 1 | 2 2 | 6 | | 0.867539 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.078552 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059363 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107635 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131737 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.123120 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079775 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.191555
Printed all double excitations greater than 0.057504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5903 %
Double Excitation Contribution : 8.4097 %
||T1||/||T2|| : 3.3002
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 | 7 | | 0.955213 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096826 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.161199 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.113603 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.120710 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.191406
Printed all double excitations greater than 0.057999
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= 0.285522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180014 4.898427
2 0.285524 7.769512
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.638459122022961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8285 %
Double Excitation Contribution : 9.1715 %
||T1||/||T2|| : 3.1470
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 | 5 | | 0.863398 |
| 3 1 | 2 2 | 6 | | -0.400655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109599 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151955 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113171 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100442 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112834 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060863 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069654 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190608
Printed all double excitations greater than 0.060569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7334 %
Double Excitation Contribution : 8.2666 %
||T1||/||T2|| : 3.3312
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 | 5 | | 0.405126 |
| 3 1 | 2 2 | 6 | | 0.867548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.078549 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059361 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107637 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131739 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.123122 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079775 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.191555
Printed all double excitations greater than 0.057504
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180015 4.898464
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.743968192057944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8328 %
Double Excitation Contribution : 9.1672 %
||T1||/||T2|| : 3.1478
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 | 5 | | 0.863423 |
| 3 1 | 2 2 | 6 | | -0.400657 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109548 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151903 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113142 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100434 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112833 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060844 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069634 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190613
Printed all double excitations greater than 0.060555
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.410729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1599930085 4.3536312239
2 0.2712578170 7.3813006771
3 0.4107254773 11.1764087674
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.763990420617706
@@ 3 2 -7.652725612112664
@@ 3 3 -7.513257951776549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4354 %
Double Excitation Contribution (+/-): 0.0028 % / 1.5619 %
||T1||/||T2|| : 7.9317
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 | 5 | | 0.812288 |
| 3 1 | 2 2 | 6 | | -0.539954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042399 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062633 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044796 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047948 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032179 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0327 %
Double Excitation Contribution (+/-): 0.0024 % / 1.9648 %
||T1||/||T2|| : 7.0591
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 | 5 | | 0.552449 |
| 3 1 | 2 2 | 6 | | 0.805155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034998 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051405 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.037101 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038629 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041100 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043081 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061681 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042693 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037381 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1985 %
Double Excitation Contribution (+/-): 0.0033 % / 1.7983 %
||T1||/||T2|| : 7.3829
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 | 6 | | 0.218201 |
| 3 1 | 3 2 | 7 | | 0.963976 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027413 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057659 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069356 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050809 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.040345 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198190
Printed all double excitations greater than 0.026844
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= 0.410725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159993 4.353631
2 0.271258 7.381301
3 0.410725 11.176409
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 -7.513257951862944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4354 %
Double Excitation Contribution (+/-): 0.0028 % / 1.5619 %
||T1||/||T2|| : 7.9317
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 | 5 | | 0.812288 |
| 3 1 | 2 2 | 6 | | -0.539954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042399 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062633 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044796 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047948 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032179 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0327 %
Double Excitation Contribution (+/-): 0.0024 % / 1.9648 %
||T1||/||T2|| : 7.0591
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 | 5 | | 0.552449 |
| 3 1 | 2 2 | 6 | | 0.805155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034998 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051405 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.037101 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038629 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041100 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043081 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061681 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042693 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037381 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1985 %
Double Excitation Contribution (+/-): 0.0033 % / 1.7983 %
||T1||/||T2|| : 7.3829
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 | 6 | | 0.218201 |
| 3 1 | 3 2 | 7 | | 0.963976 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027413 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057659 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069356 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050809 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.040345 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198190
Printed all double excitations greater than 0.026844
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= 0.271258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159990 4.353549
2 0.271254 7.381208
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.652729027824310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4353 %
Double Excitation Contribution (+/-): 0.0028 % / 1.5619 %
||T1||/||T2|| : 7.9317
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 | 5 | | 0.812298 |
| 3 1 | 2 2 | 6 | | -0.539941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042400 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062634 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044797 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047949 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032178 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0327 %
Double Excitation Contribution (+/-): 0.0024 % / 1.9648 %
||T1||/||T2|| : 7.0592
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 | 5 | | 0.552435 |
| 3 1 | 2 2 | 6 | | 0.805164 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034997 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051403 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.037100 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038629 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041099 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043081 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061682 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042694 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037382 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028052
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159989 4.353535
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 -7.763993961876224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4356 %
Double Excitation Contribution (+/-): 0.0028 % / 1.5616 %
||T1||/||T2|| : 7.9324
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 | 5 | | 0.812302 |
| 3 1 | 2 2 | 6 | | -0.539939 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042389 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062618 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044792 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047960 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032174 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025015
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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= 0.708211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4322638052 11.7624964829
2 0.5983831135 16.2828328056
3 0.7041614449 19.1612076234
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.491719623884733
@@ 4 2 -7.325600315591847
@@ 4 3 -7.219821984155949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7718 %
Double Excitation Contribution : 11.2282 %
||T1||/||T2|| : 2.8118
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 | 2 | | 0.942186 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.077226 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.077226 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.101678 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.069301 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.069301 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104528 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.147451 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.115305 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.096151 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.111772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.188438
Printed all double excitations greater than 0.067017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7293 %
Double Excitation Contribution : 98.2707 %
||T1||/||T2|| : 0.1327
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 | 2 | | -0.131497 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.465659 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.462152 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.210899 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.462152 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.355361 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.210899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.026301
Printed all double excitations greater than 0.198263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.644781 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.274949 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.644781 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.274949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 0.704161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432264 11.762500
2 0.598387 16.282944
3 0.704166 19.161323
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.219817752014237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7719 %
Double Excitation Contribution : 11.2281 %
||T1||/||T2|| : 2.8118
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 | 2 | | 0.942186 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.077224 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.077224 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.101677 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.069300 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.069300 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104529 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.147451 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.115305 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.096151 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.111772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.188438
Printed all double excitations greater than 0.067017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7293 %
Double Excitation Contribution : 98.2707 %
||T1||/||T2|| : 0.1327
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 | 2 | | -0.131494 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.465659 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.462152 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.210899 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.462152 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.355361 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.210899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.026300
Printed all double excitations greater than 0.198263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.644781 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.274949 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.644781 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.274949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 0.598387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432267 11.762594
2 0.598491 16.285767
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= 0.598491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432267 11.762594
2 0.598491 16.285765
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.325492570505638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7737 %
Double Excitation Contribution : 11.2263 %
||T1||/||T2|| : 2.8121
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 | 2 | | 0.942196 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.077188 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.077188 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.101648 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.069289 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.069289 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104541 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.147460 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.115315 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.096154 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.111777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.188440
Printed all double excitations greater than 0.067011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7275 %
Double Excitation Contribution : 98.2725 %
||T1||/||T2|| : 0.1326
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 | 2 | | -0.131426 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.465654 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.462154 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.210925 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.462154 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.355356 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.210925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.026287
Printed all double excitations greater than 0.198265
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.432267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432272 11.762727
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.491711148327161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7786 %
Double Excitation Contribution : 11.2214 %
||T1||/||T2|| : 2.8128
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 | 2 | | 0.942222 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.077163 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.077163 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.101627 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.069280 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.069280 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104496 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.147422 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.115276 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.096152 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.111785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.188445
Printed all double excitations greater than 0.066997
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
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= 0.713177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4337328395 11.8024709413
2 0.5780121540 15.7285107998
3 0.7091323202 19.2964720204
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.490250589525528
@@ 4 2 -7.345971275095839
@@ 4 3 -7.214851108879380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0212 %
Double Excitation Contribution (+/-): 0.0027 % / 1.9761 %
||T1||/||T2|| : 7.0381
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 | 2 | | 0.990056 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056380 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078409 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.060170 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.049654 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.059317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198011
Printed all double excitations greater than 0.028134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0069 % / 99.9931 %
||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 | 5 5 | (-) 37 | 0.449980 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.464274 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.226090 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.464274 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.405047 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203837 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.226090 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
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 : 19.2965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2335 %
Double Excitation Contribution (+/-): 0.0028 % / 99.7637 %
||T1||/||T2|| : 0.0484
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 | 2 | | -0.048321 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.643040 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.271634 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.643040 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.271634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.009664
Printed all double excitations greater than 0.199766
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= 0.709132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433733 11.802468
2 0.578016 15.728621
3 0.709137 19.296587
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.214846888042604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0212 %
Double Excitation Contribution (+/-): 0.0027 % / 1.9761 %
||T1||/||T2|| : 7.0381
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 | 2 | | 0.990056 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056380 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078409 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.060170 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.049654 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.059317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198011
Printed all double excitations greater than 0.028134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0069 % / 99.9931 %
||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 | 5 5 | (-) 37 | 0.449980 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.464274 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.226090 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.464274 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.405047 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203837 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.226090 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
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 : 19.2966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2335 %
Double Excitation Contribution (+/-): 0.0028 % / 99.7637 %
||T1||/||T2|| : 0.0484
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 | 2 | | -0.048320 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.643040 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.271634 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.643040 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.271634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.009664
Printed all double excitations greater than 0.199766
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= 0.578016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433729 11.802367
2 0.578143 15.732066
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= 0.578143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433729 11.802367
2 0.578143 15.732063
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.345840744403052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0212 %
Double Excitation Contribution (+/-): 0.0027 % / 1.9761 %
||T1||/||T2|| : 7.0381
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 | 2 | | 0.990056 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056380 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078409 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.060170 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.049654 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.059317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198011
Printed all double excitations greater than 0.028134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0069 % / 99.9931 %
||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 | 5 5 | (-) 37 | 0.449961 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.464265 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.226116 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.464265 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.405034 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203861 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.226116 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
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= 0.433729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433725 11.802263
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.490258225835262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0212 %
Double Excitation Contribution (+/-): 0.0027 % / 1.9761 %
||T1||/||T2|| : 7.0381
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 | 2 | | 0.990056 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056380 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078409 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.060170 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.049654 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.059317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198011
Printed all double excitations greater than 0.028134
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.8840454141
Total MP2 energy: -7.9139268771
Total CC2 energy: -7.9140231873
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1478183 | 4.02234 | 32442.370 | 96.65 |
| ^1A1 | 2 | 0.2549520 | 6.93760 | 55955.486 | 96.99 |
| ^1A1 | 3 | 0.2851029 | 7.75804 | 62572.843 | 96.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1286626 | 3.50109 | 28238.170 | 99.51 |
| ^3A1 | 2 | 0.2250942 | 6.12512 | 49402.467 | 99.35 |
| ^3A1 | 3 | 0.2847127 | 7.74743 | 62487.224 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1888700 | 5.13942 | 41452.183 | 95.79 |
| ^1B1 | 2 | 0.2928514 | 7.96889 | 64273.460 | 96.36 |
| ^1B1 | 3 | 0.4606684 | 12.53542 | 101105.020 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1640343 | 4.46360 | 36001.376 | 99.49 |
| ^3B1 | 2 | 0.2766950 | 7.52926 | 60727.543 | 99.16 |
| ^3B1 | 3 | 0.4167582 | 11.34057 | 91467.843 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1888700 | 5.13942 | 41452.183 | 95.79 |
| ^1B2 | 2 | 0.2928514 | 7.96889 | 64273.460 | 96.36 |
| ^1B2 | 3 | 0.4606684 | 12.53542 | 101105.020 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1640343 | 4.46360 | 36001.376 | 99.49 |
| ^3B2 | 2 | 0.2766950 | 7.52926 | 60727.543 | 99.16 |
| ^3B2 | 3 | 0.4167582 | 11.34057 | 91467.843 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4452790 | 12.11666 | 97727.446 | 95.63 |
| ^1A2 | 2 | 0.7367728 | 20.04861 | 161702.940 | 0.18 |
| ^1A2 | 3 | 0.8743978 | 23.79357 | 191908.133 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4423032 | 12.03568 | 97074.333 | 99.43 |
| ^3A2 | 2 | 0.7362070 | 20.03321 | 161578.764 | 0.00 |
| ^3A2 | 3 | 0.8743996 | 23.79362 | 191908.531 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7662048726
2 ^1A1 -7.6590712301
3 ^1A1 -7.6289203354
1 ^3A1 -7.7853606160
2 ^3A1 -7.6889289820
3 ^3A1 -7.6293104421
1 ^1B1 -7.7251531448
2 ^1B1 -7.6211717540
3 ^1B1 -7.4533548167
1 ^3B1 -7.7499888485
2 ^3B1 -7.6373281415
3 ^3B1 -7.4972650254
1 ^1B2 -7.7251531448
2 ^1B2 -7.6211717540
3 ^1B2 -7.4533548167
1 ^3B2 -7.7499888485
2 ^3B2 -7.6373281415
3 ^3B2 -7.4972650254
1 ^1A2 -7.4687441736
2 ^1A2 -7.1772503751
3 ^1A2 -7.0396253879
1 ^3A2 -7.4717199772
2 ^3A2 -7.1778161612
3 ^3A2 -7.0396235722
Total SCF energy: -7.8840454141
Total RSTAR energy: -7.9140231873
Total CCSD energy: -7.9239369098
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1395744 | 3.79801 | 30633.032 | 91.80 |
| ^1A1 | 2 | 0.2454817 | 6.67990 | 53877.015 | 92.55 |
| ^1A1 | 3 | 0.2791176 | 7.59518 | 61259.230 | 92.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1266158 | 3.44539 | 27788.958 | 98.80 |
| ^3A1 | 2 | 0.2213589 | 6.02348 | 48582.670 | 98.44 |
| ^3A1 | 3 | 0.2782996 | 7.57292 | 61079.703 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1800620 | 4.89974 | 39519.045 | 90.91 |
| ^1B1 | 2 | 0.2855750 | 7.77089 | 62676.464 | 91.81 |
| ^1B1 | 3 | 0.4504293 | 12.25680 | 98857.805 | 91.67 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1599853 | 4.35342 | 35112.705 | 98.45 |
| ^3B1 | 2 | 0.2712534 | 7.38118 | 59533.239 | 98.05 |
| ^3B1 | 3 | 0.4107288 | 11.17650 | 90144.557 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1800620 | 4.89974 | 39519.045 | 90.91 |
| ^1B2 | 2 | 0.2855750 | 7.77089 | 62676.464 | 91.81 |
| ^1B2 | 3 | 0.4504293 | 12.25680 | 98857.805 | 91.67 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1599853 | 4.35342 | 35112.705 | 98.45 |
| ^3B2 | 2 | 0.2712534 | 7.38118 | 59533.239 | 98.05 |
| ^3B2 | 3 | 0.4107288 | 11.17650 | 90144.557 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4323773 | 11.76558 | 94895.839 | 88.92 |
| ^1A2 | 2 | 0.6023278 | 16.39017 | 132195.675 | 1.67 |
| ^1A2 | 3 | 0.7082111 | 19.27140 | 155434.359 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4337273 | 11.80232 | 95192.140 | 98.04 |
| ^3A2 | 2 | 0.5819331 | 15.83520 | 127719.549 | 0.00 |
| ^3A2 | 3 | 0.7131767 | 19.40652 | 156524.182 | 0.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7843625454
2 ^1A1 -7.6784551634
3 ^1A1 -7.6448193196
1 ^3A1 -7.7973211006
2 ^3A1 -7.7025779758
3 ^3A1 -7.6456373053
1 ^1B1 -7.7438748908
2 ^1B1 -7.6383619243
3 ^1B1 -7.4735076044
1 ^3B1 -7.7639516513
2 ^3B1 -7.6526835101
3 ^3B1 -7.5132080850
1 ^1B2 -7.7438748908
2 ^1B2 -7.6383619243
3 ^1B2 -7.4735076044
1 ^3B2 -7.7639516513
2 ^3B2 -7.6526835101
3 ^3B2 -7.5132080850
1 ^1A2 -7.4915596495
2 ^1A2 -7.3216090878
3 ^1A2 -7.2157258546
1 ^3A2 -7.4902096018
2 ^3A2 -7.3420038218
3 ^3A2 -7.2107602527
Total SCF energy: -7.8840454141
Total RSTAR energy: -7.9239369098
Total CC3 energy: -7.9239834291
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1394652 | 3.79504 | 30609.077 | 91.71 |
| ^1A1 | 2 | 0.2454792 | 6.67983 | 53876.460 | 92.49 |
| ^1A1 | 3 | 0.2791130 | 7.59505 | 61258.229 | 92.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1266837 | 3.44724 | 27803.853 | 98.79 |
| ^3A1 | 2 | 0.2214246 | 6.02527 | 48597.072 | 98.42 |
| ^3A1 | 3 | 0.2782994 | 7.57291 | 61079.667 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1800152 | 4.89846 | 39508.777 | 90.83 |
| ^1B1 | 2 | 0.2855243 | 7.76951 | 62665.341 | 91.73 |
| ^1B1 | 3 | 0.4504273 | 12.25675 | 98857.354 | 91.59 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1599895 | 4.35353 | 35113.629 | 98.44 |
| ^3B1 | 2 | 0.2712544 | 7.38121 | 59533.459 | 98.03 |
| ^3B1 | 3 | 0.4107255 | 11.17641 | 90143.822 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1800152 | 4.89846 | 39508.777 | 90.83 |
| ^1B2 | 2 | 0.2855243 | 7.76951 | 62665.341 | 91.73 |
| ^1B2 | 3 | 0.4504273 | 12.25675 | 98857.354 | 91.59 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1599895 | 4.35353 | 35113.629 | 98.44 |
| ^3B2 | 2 | 0.2712544 | 7.38121 | 59533.459 | 98.03 |
| ^3B2 | 3 | 0.4107255 | 11.17641 | 90143.822 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4322723 | 11.76273 | 94872.799 | 88.78 |
| ^1A2 | 2 | 0.5984909 | 16.28576 | 131353.559 | 1.73 |
| ^1A2 | 3 | 0.7041657 | 19.16132 | 154546.501 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4337252 | 11.80226 | 95191.678 | 98.02 |
| ^3A2 | 2 | 0.5781427 | 15.73206 | 126887.651 | 0.00 |
| ^3A2 | 3 | 0.7091365 | 19.29659 | 155637.479 | 0.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7845182111
2 ^1A1 -7.6785042136
3 ^1A1 -7.6448703962
1 ^3A1 -7.7972997542
2 ^3A1 -7.7025588763
3 ^3A1 -7.6456839847
1 ^1B1 -7.7439681921
2 ^1B1 -7.6384591220
3 ^1B1 -7.4735561758
1 ^3B1 -7.7639939619
2 ^3B1 -7.6527290278
3 ^3B1 -7.5132579519
1 ^1B2 -7.7439681921
2 ^1B2 -7.6384591220
3 ^1B2 -7.4735561758
1 ^3B2 -7.7639939619
2 ^3B2 -7.6527290278
3 ^3B2 -7.5132579519
1 ^1A2 -7.4917111483
2 ^1A2 -7.3254925705
3 ^1A2 -7.2198177520
1 ^3A2 -7.4902582258
2 ^3A2 -7.3458407444
3 ^3A2 -7.2148468880
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 203.494 31.557
Date and time (Linux) : Wed Oct 9 17:20:05 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 minutes 24 seconds
Total wall time used in DALTON: 31.62 seconds
Date and time (Linux) : Wed Oct 9 17:20:05 2019
Host name : nazare086.cluster
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