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BSE-PES/Data/diatomics/LIH/TZ-FC/lih_lih-28.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 17:25:59 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.35169115 Isotope 1
1 : 0.00000000 0.00000000 2.44830885 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 4.0000 65 50
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3516911500
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.4483088500
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 : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.934691 0.000000 1.000000 0.000000
IC 1.934691 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 261219.49 MHz ( 8.713344 cm-1)
@ Nuclear repulsion energy : 1.071428571429 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.39323540 3.54125093 11.81234164
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.30 seconds
Total CPU time used in HERMIT: 0.32 seconds
Total wall time used in HERMIT: 0.07 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.486334 -0.581332 -0.168115 -0.068219
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 17:25:59 2019
Host name : nazare070.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-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 )
CPU time used in FORMSUP is 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.94187207380 6.99D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.960031
@ MULPOP Li 0.64; H -0.64;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98149345668 1.49D-01 -3.96D-02 2 0 0 0
Virial theorem: -V/T = 1.988282
@ MULPOP Li 0.44; H -0.44;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98448652482 2.27D-02 -2.99D-03 2 0 0 0
Virial theorem: -V/T = 1.993100
@ MULPOP Li 0.35; H -0.35;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98459357346 2.96D-03 -1.07D-04 2 0 0 0
Virial theorem: -V/T = 1.993479
@ MULPOP Li 0.32; H -0.32;
-----------------------------------------------------------------------------
@ 5 -7.98459645484 3.96D-04 -2.88D-06 2 0 0 0
Virial theorem: -V/T = 1.993441
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 6 -7.98459650449 4.33D-05 -4.96D-08 2 0 0 0
Virial theorem: -V/T = 1.993439
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 7 -7.98459650541 1.52D-05 -9.21D-10 2 0 0 0
Virial theorem: -V/T = 1.993440
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 8 -7.98459650556 2.45D-06 -1.51D-10 2 0 0 0
Virial theorem: -V/T = 1.993440
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 9 -7.98459650556 2.88D-07 -3.36D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.984596505563 2.88D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.43580912 -0.30739495 0.00102131 0.07159418 0.10454998
0.19505280 0.23039089 0.29034504 0.38818572 0.43139248
0.59144664 0.72520752 0.78061546 0.83729450 0.92829376
1.12614084 1.33927822 1.68267334 2.74444290 3.71004273
3.93879098 4.64377804
2 B1 0.03506837 0.12341647 0.23543926 0.37223221 0.72233609
0.75311456 0.75743724 0.94898813 1.38328327 3.75378873
4.43126543
3 B2 0.03506837 0.12341647 0.23543926 0.37223221 0.72233609
0.75311456 0.75743724 0.94898813 1.38328327 3.75378873
4.43126543
4 A2 0.23039089 0.72520752 0.78061546 3.71004273
E(LUMO) : 0.00102131 au (symmetry 1)
- E(HOMO) : -0.30739495 au (symmetry 1)
------------------------------------------
gap : 0.30841626 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.192 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.984596505563
@ Nuclear repulsion: 1.071428571429
@ Electronic energy: -9.056025076992
@ Final gradient norm: 0.000000287621
Date and time (Linux) : Wed Oct 9 17:25:59 2019
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9947 -0.0081 0.0258 -0.0066 -0.0625 0.0647 -0.0000
2 Li :s -0.0204 0.7156 -0.2012 0.0922 -0.9683 0.6705 -0.0000
3 Li :s -0.0076 -0.1129 0.3916 -0.4100 -1.1929 0.5616 0.0000
4 Li :s 0.0106 -0.2718 -1.0383 0.6135 2.9932 -0.9854 0.0000
5 Li :pz -0.1122 0.6965 0.3642 -0.1141 0.4607 -0.2577 0.0000
6 Li :pz 0.0550 -0.2804 -0.0902 -1.2094 0.4365 1.2146 0.0000
7 Li :pz 0.0437 -0.2537 0.3693 1.4564 -0.4612 -0.3918 -0.0000
8 Li :dxx 0.0032 -0.0134 -0.0228 -0.0062 0.0662 -0.0929 0.1205
9 Li :dyy 0.0032 -0.0134 -0.0228 -0.0062 0.0662 -0.0929 -0.1205
10 Li :dzz -0.0061 0.0124 -0.0189 0.0473 0.1060 0.0562 -0.0000
11 Li :dxx 0.0013 -0.0142 0.0704 0.0241 -0.2649 0.3559 -0.5813
12 Li :dyy 0.0013 -0.0142 0.0704 0.0241 -0.2649 0.3559 0.5813
13 Li :dzz 0.0012 -0.0064 0.0194 -0.1788 -0.3705 -0.4172 0.0000
14 Li :fxxz 0.0032 -0.0062 0.0027 0.0337 -0.0114 -0.0580 0.0235
15 Li :fyyz 0.0032 -0.0062 0.0027 0.0337 -0.0114 -0.0580 -0.0235
16 Li :fzzz 0.0001 -0.0005 0.0009 0.0307 -0.0029 -0.0475 0.0000
17 H :s -0.0026 0.7306 0.1154 -0.1629 -0.0455 -0.3029 -0.0000
18 H :s 0.0286 -0.0854 -0.0049 -0.0610 0.0002 0.1948 -0.0000
19 H :s 0.0072 0.0273 0.0540 0.3616 -0.1411 -0.2221 -0.0000
21 H :pz -0.0092 -0.0103 -0.0023 0.0256 0.0496 0.0588 0.0000
24 H :dzz -0.0004 0.0020 -0.0000 0.0017 -0.0027 -0.0161 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0066 0.1373 -0.0506 0.1150 0.0000
2 Li :s 0.1462 -0.3522 0.3546 0.1307 0.0000
3 Li :s 2.8500 1.7210 3.0631 1.4060 -0.0000
4 Li :s -0.1666 -1.7890 0.6870 -0.3014 -0.0000
5 Li :pz -1.2243 1.4955 3.3421 -0.0320 -0.0000
6 Li :pz 4.9464 -0.1489 -0.1003 1.5176 -0.0000
7 Li :pz -0.4769 -0.5322 -1.1665 -0.1763 0.0000
8 Li :dxx 0.0664 -0.1634 0.1227 -0.3823 -0.6135
9 Li :dyy 0.0664 -0.1634 0.1227 -0.3823 0.6135
10 Li :dzz -0.1400 -0.4469 0.0477 0.4253 0.0000
11 Li :dxx -0.3359 0.5194 -0.5562 0.2587 0.3955
12 Li :dyy -0.3359 0.5194 -0.5562 0.2587 -0.3955
13 Li :dzz 1.3438 1.3019 0.8259 0.1005 -0.0000
14 Li :fxxz -0.0672 0.1173 0.1861 -0.0362 0.2726
15 Li :fyyz -0.0672 0.1173 0.1861 -0.0362 -0.2726
16 Li :fzzz -0.0464 0.0751 0.1952 -0.0421 -0.0000
17 H :s -0.4919 -0.2984 -0.3180 0.0111 -0.0000
18 H :s 0.6849 0.4956 0.8192 1.1976 0.0000
19 H :s -4.8771 -2.2410 -5.8450 -2.9724 0.0000
20 H :pz 0.0021 0.0090 -0.0321 -0.0250 0.0000
21 H :pz -0.0022 -0.1248 0.0621 0.2452 -0.0000
22 H :dxx -0.0219 -0.0139 -0.0394 -0.0517 -0.0032
23 H :dyy -0.0219 -0.0139 -0.0394 -0.0517 0.0032
24 H :dzz -0.0231 -0.0083 -0.0265 -0.0603 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3509 0.3202 0.3391 -3.6320 -0.1942 0.2053 -0.0000
2 Li :px -0.4512 1.5922 0.0029 4.0786 0.2121 -0.1845 -0.0000
3 Li :px 0.9897 -1.2719 -0.1994 0.6276 0.0422 -0.0586 0.0000
4 Li :dxz 0.0190 0.0076 -0.2344 0.1063 -1.0439 0.9545 -0.0000
5 Li :dxz -0.0958 -0.1821 1.1343 -0.0130 0.7449 -0.5531 0.0000
6 Li :fxxx 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 -0.2041
7 Li :fxyy 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 0.6124
8 Li :fxzz 0.0172 -0.0532 -0.0342 -0.2101 0.4478 0.5162 0.0000
9 H :px 0.0005 0.0016 0.0091 -0.0029 0.0139 0.0154 -0.0000
10 H :px 0.0052 0.0146 0.0123 0.0015 -0.1661 -0.0613 0.0000
11 H :dxz 0.0006 0.0002 -0.0093 0.0028 0.0065 0.0362 0.0000
Orbital 8 9 10
1 Li :px -5.8490 -1.3305 0.9105
2 Li :px 1.5820 0.8113 -0.5211
3 Li :px 2.6662 0.4856 -0.3349
4 Li :dxz 0.0444 -0.9795 0.3383
5 Li :dxz 0.0075 0.0197 -0.1894
6 Li :fxxx 0.4296 0.0716 -0.0322
7 Li :fxyy 0.4296 0.0716 -0.0322
8 Li :fxzz 0.4554 -0.6143 0.0654
9 H :px 0.0065 -0.1357 -0.3867
10 H :px -0.0761 1.8314 0.0010
11 H :dxz 0.0066 -0.0064 0.9783
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3509 0.3202 0.3391 -3.6320 -0.1942 0.2053 -0.0000
2 Li :py -0.4512 1.5922 0.0029 4.0786 0.2121 -0.1845 -0.0000
3 Li :py 0.9897 -1.2719 -0.1994 0.6276 0.0422 -0.0586 0.0000
4 Li :dyz 0.0190 0.0076 -0.2344 0.1063 -1.0439 0.9545 -0.0000
5 Li :dyz -0.0958 -0.1821 1.1343 -0.0130 0.7449 -0.5531 0.0000
6 Li :fxxy 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 0.6124
7 Li :fyyy 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 -0.2041
8 Li :fyzz 0.0172 -0.0532 -0.0342 -0.2101 0.4478 0.5162 0.0000
9 H :py 0.0005 0.0016 0.0091 -0.0029 0.0139 0.0154 -0.0000
10 H :py 0.0052 0.0146 0.0123 0.0015 -0.1661 -0.0613 0.0000
11 H :dyz 0.0006 0.0002 -0.0093 0.0028 0.0065 0.0362 0.0000
Orbital 8 9 10
1 Li :py -5.8490 -1.3305 0.9105
2 Li :py 1.5820 0.8113 -0.5211
3 Li :py 2.6662 0.4856 -0.3349
4 Li :dyz 0.0444 -0.9795 0.3383
5 Li :dyz 0.0075 0.0197 -0.1894
6 Li :fxxy 0.4296 0.0716 -0.0322
7 Li :fyyy 0.4296 0.0716 -0.0322
8 Li :fyzz 0.4554 -0.6143 0.0654
9 H :py 0.0065 -0.1357 -0.3867
10 H :py -0.0761 1.8314 0.0010
11 H :dyz 0.0066 -0.0064 0.9783
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2409 -1.2269 -0.7851 -0.1095
2 Li :dxy 1.1626 0.7911 0.4495 0.0247
3 Li :fxyz -0.0469 0.5452 -0.8395 -0.1725
4 H :dxy 0.0019 -0.0064 0.0103 1.0210
Total CPU time used in SIRIUS : 0.26 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:25:59 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4358
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster MP2 energy : -8.0123350766074495
Iter. 1: Coupled cluster CC2 energy : -8.0123320651310426
Iter. 2: Coupled cluster CC2 energy : -8.0124188892525368
Iter. 3: Coupled cluster CC2 energy : -8.0124233615361664
Iter. 4: Coupled cluster CC2 energy : -8.0124218661469619
Iter. 5: Coupled cluster CC2 energy : -8.0124224201060379
Iter. 6: Coupled cluster CC2 energy : -8.0124224859626931
Iter. 7: Coupled cluster CC2 energy : -8.0124224715182635
Iter. 8: Coupled cluster CC2 energy : -8.0124224726369455
CC2 energy converged to within 0.10D-07 is -8.012422472637
Final 2-norm of the CC vector function: 1.66011088D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9845965056
Total MP2 energy: -8.0123350766
Total CC2 energy: -8.0124224726
+--------------------------------------------+
! 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: 417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1476846091 4.0187026410
2 0.2434336684 6.6241670818
3 0.2630949408 7.1591775174
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.864737863505880
@@ 1 2 -7.768988804187207
@@ 1 3 -7.749327531853230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0037 %
Double Excitation Contribution : 3.9963 %
||T1||/||T2|| : 4.9013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.908121 |
| 1 1 | 2 1 | 2 | | -0.201897 |
| 1 1 | 3 1 | 3 | | 0.283241 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.086698 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.106627 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.076889 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.053046 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.068674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195963
Printed all double excitations greater than 0.039982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4551 %
Double Excitation Contribution : 3.5449 %
||T1||/||T2|| : 5.2163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.875716 |
| 1 1 | 3 1 | 3 | | 0.428158 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.055796 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.091960 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.066723 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.053884 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.061327 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.058484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.037656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8497 %
Double Excitation Contribution : 4.1503 %
||T1||/||T2|| : 4.8057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.354869 |
| 1 1 | 2 1 | 2 | | -0.369581 |
| 1 1 | 3 1 | 3 | | 0.816892 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.041888 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.092780 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.041256 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.082302 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.069365 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.055488 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.066622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195806
Printed all double excitations greater than 0.040745
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1289848630 3.5098566651
2 0.2186274161 5.9491546175
3 0.2609744105 7.1014749531
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.883437609610594
@@ 1 2 -7.793795056565805
@@ 1 3 -7.751448062135055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4921 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5079 %
||T1||/||T2|| : 13.9958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.861584 |
| 1 1 | 2 1 | 2 | | -0.358939 |
| 1 1 | 3 1 | 3 | | 0.211899 |
| 1 1 | 4 1 | 4 | | -0.229366 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.028695 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.030642 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.022847 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.014254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3269 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6731 %
||T1||/||T2|| : 12.1473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.280984 |
| 1 1 | 2 1 | 2 | | 0.784301 |
| 1 1 | 3 1 | 3 | | 0.452669 |
| 1 1 | 6 1 | 6 | | 0.208441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046638 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.017959 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.018707 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.019879 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.021815 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.028235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9843 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0157 %
||T1||/||T2|| : 9.8719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.397206 |
| 1 1 | 2 1 | 2 | | -0.286965 |
| 1 1 | 3 1 | 3 | | 0.808325 |
| 1 1 | 4 1 | 4 | | -0.263423 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044329 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.029806 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026970 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.042674 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.033306 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.024264 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020156
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1833739360 4.9898586260
2 0.2684499941 7.3048959305
3 0.3468382424 9.4379486736
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.829048536659911
@@ 2 2 -7.743972478540412
@@ 2 3 -7.665584230201467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3934 %
Double Excitation Contribution : 4.6066 %
||T1||/||T2|| : 4.5506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.835143 |
| 2 1 | 2 1 | 2 | | 0.480528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084754 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.092060 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.076828 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.054632 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067499 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.050748 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044581 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.052755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195339
Printed all double excitations greater than 0.042926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6208 %
Double Excitation Contribution : 4.3792 %
||T1||/||T2|| : 4.6728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.499892 |
| 2 1 | 2 1 | 2 | | 0.815867 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050056 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068088 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075172 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.081090 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075244 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.049824 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195572
Printed all double excitations greater than 0.041853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1789 %
Double Excitation Contribution : 3.8211 %
||T1||/||T2|| : 5.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.966712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.064413 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.084907 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.068781 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.073517 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.041621 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.071970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039096
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1656992083 4.5089048212
2 0.2605682387 7.0904224554
3 0.3239830610 8.8160275501
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.846723264306489
@@ 2 2 -7.751854233967111
@@ 2 3 -7.688439411648099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4228 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5772 %
||T1||/||T2|| : 13.1247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.760651 |
| 2 1 | 2 1 | 2 | | 0.558196 |
| 2 1 | 3 1 | 3 | | 0.280383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.026581 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033117 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.025222 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.022288 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027713 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016113 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199422
Printed all double excitations greater than 0.015194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0141 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9859 %
||T1||/||T2|| : 10.0216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.631362 |
| 2 1 | 2 1 | 2 | | 0.705309 |
| 2 1 | 3 1 | 3 | | 0.225307 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032754 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040364 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028837 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.025975 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027563 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028412 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033588 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.023657 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020290 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.024452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2602 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7398 %
||T1||/||T2|| : 11.5830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.352609 |
| 2 1 | 3 1 | 3 | | 0.916604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021882 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.019600 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017340 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.034484 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.036469 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.029034 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.019728 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.030279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.017203
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1833739360 4.9898586260
2 0.2684499941 7.3048959305
3 0.3468382424 9.4379486736
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.829048536659912
@@ 3 2 -7.743972478540413
@@ 3 3 -7.665584230201468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3934 %
Double Excitation Contribution : 4.6066 %
||T1||/||T2|| : 4.5506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.835143 |
| 3 1 | 2 1 | 2 | | 0.480528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084754 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.092060 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.076828 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.054632 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067499 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.050748 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044581 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.052755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195339
Printed all double excitations greater than 0.042926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6208 %
Double Excitation Contribution : 4.3792 %
||T1||/||T2|| : 4.6728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.499892 |
| 3 1 | 2 1 | 2 | | 0.815867 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050056 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068088 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075172 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.081090 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075244 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.049824 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195572
Printed all double excitations greater than 0.041853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1789 %
Double Excitation Contribution : 3.8211 %
||T1||/||T2|| : 5.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.966712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.064413 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.084907 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.068781 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.073517 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.041621 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.071970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039096
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1656992083 4.5089048212
2 0.2605682387 7.0904224554
3 0.3239830610 8.8160275501
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.846723264306488
@@ 3 2 -7.751854233967110
@@ 3 3 -7.688439411648100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4228 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5772 %
||T1||/||T2|| : 13.1247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.760651 |
| 3 1 | 2 1 | 2 | | 0.558196 |
| 3 1 | 3 1 | 3 | | 0.280383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.026581 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033117 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.025222 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.022288 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027713 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016113 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199422
Printed all double excitations greater than 0.015194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0141 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9859 %
||T1||/||T2|| : 10.0216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.631362 |
| 3 1 | 2 1 | 2 | | 0.705309 |
| 3 1 | 3 1 | 3 | | 0.225307 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032754 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040364 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028837 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.025975 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027563 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028412 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033588 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.023657 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020290 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.024452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2602 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7398 %
||T1||/||T2|| : 11.5830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.352609 |
| 3 1 | 3 1 | 3 | | 0.916604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021882 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.019600 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017340 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.034484 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.036469 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.029034 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.019728 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.030279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.017203
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3417876813 9.3005159150
2 0.6851723863 18.6444890531
3 0.7710143348 20.9803672965
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.670634791301981
@@ 4 2 -7.327250086358829
@@ 4 3 -7.241408137806004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4873 %
Double Excitation Contribution : 4.5127 %
||T1||/||T2|| : 4.6000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.974090 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.088298 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.096458 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.089510 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.059472 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.075160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0688 %
Double Excitation Contribution : 99.9312 %
||T1||/||T2|| : 0.0262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.025862 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005245
Printed all double excitations greater than 0.199931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0880 %
Double Excitation Contribution : 84.9120 %
||T1||/||T2|| : 0.4215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.279501 |
| 4 1 | 3 1 | 3 | | 0.262633 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.646248 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.646245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.077687
Printed all double excitations greater than 0.184295
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.215
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3424370087 9.3181850107
2 0.6849266528 18.6378023044
3 0.7727624925 21.0279370878
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.669985463964778
@@ 4 2 -7.327495819859266
@@ 4 3 -7.239659980087869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2081 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7919 %
||T1||/||T2|| : 11.1928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.992060 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.037436 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.043737 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.036252 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.029399 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.037753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.017798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6378 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 1 1 | 1 1 | (-) 1 | 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 : 21.0279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2532 %
Double Excitation Contribution (+/-): 0.0000 % / 88.7468 %
||T1||/||T2|| : 0.3561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.245463 |
| 4 1 | 3 1 | 3 | | 0.228033 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.665831 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.665803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.067092
Printed all double excitations greater than 0.188411
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -8.0124224726369455
Iter. 1: Coupled cluster CCSD energy : -8.0178247501797042
Iter. 2: Coupled cluster CCSD energy : -8.0204737949031433
Iter. 3: Coupled cluster CCSD energy : -8.0205472605974464
Iter. 4: Coupled cluster CCSD energy : -8.0205896267235577
Iter. 5: Coupled cluster CCSD energy : -8.0205898003557152
Iter. 6: Coupled cluster CCSD energy : -8.0205898765437595
Iter. 7: Coupled cluster CCSD energy : -8.0205913931688890
Iter. 8: Coupled cluster CCSD energy : -8.0205918993902205
Iter. 9: Coupled cluster CCSD energy : -8.0205917922633390
Iter. 10: Coupled cluster CCSD energy : -8.0205917479505704
Iter. 11: Coupled cluster CCSD energy : -8.0205917408333498
CCSD energy converged to within 0.10D-07 is -8.020591740833
Final 2-norm of the CC vector function: 6.54770141D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9845965056
Total RSTAR energy: -8.0124224726
Total CCSD energy: -8.0205917408
+--------------------------------------------+
! 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: 417
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 0.1390358345 3.7833575102
2 0.2355485918 6.4096032319
3 0.2572717714 7.0007210167
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.881555906381609
@@ 1 2 -7.785043149021121
@@ 1 3 -7.763319969480605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9347 %
Double Excitation Contribution : 9.0653 %
||T1||/||T2|| : 3.1672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.878784 |
| 1 1 | 2 1 | 2 | | -0.208664 |
| 1 1 | 3 1 | 3 | | 0.279084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102609 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.145355 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.123815 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093515 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.124836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.190719
Printed all double excitations greater than 0.060217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9166 %
Double Excitation Contribution : 8.0834 %
||T1||/||T2|| : 3.3721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.845148 |
| 1 1 | 3 1 | 3 | | 0.433354 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081260 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118689 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.075437 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090938 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.105209 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.109073 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.059177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.191746
Printed all double excitations greater than 0.056863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8868 %
Double Excitation Contribution : 8.1132 %
||T1||/||T2|| : 3.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.363426 |
| 1 1 | 2 1 | 2 | | -0.370287 |
| 1 1 | 3 1 | 3 | | 0.787489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.099415 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106165 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.061377 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.099209 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.084547 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.113617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056967
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
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 0.1260003764 3.4286446533
2 0.2153471632 5.8598943951
3 0.2553475748 6.9483609641
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.894591364414336
@@ 1 2 -7.805244577678367
@@ 1 3 -7.765244166066852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7211 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2789 %
||T1||/||T2|| : 8.7861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.868469 |
| 1 1 | 2 1 | 2 | | -0.336321 |
| 1 1 | 3 1 | 3 | | 0.229286 |
| 1 1 | 4 1 | 4 | | -0.213507 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040192 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043836 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038816 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.057576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4457 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5543 %
||T1||/||T2|| : 7.9584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.225680 |
| 1 1 | 2 1 | 2 | | 0.797349 |
| 1 1 | 3 1 | 3 | | 0.456356 |
| 1 1 | 6 1 | 6 | | 0.204134 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060112 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026639 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034367 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031873 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047446 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.025246 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.029901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8615 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1385 %
||T1||/||T2|| : 6.7648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.400019 |
| 1 1 | 2 1 | 2 | | -0.310205 |
| 1 1 | 3 1 | 3 | | 0.798889 |
| 1 1 | 4 1 | 4 | | -0.243245 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048588 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041893 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036334 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031882 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056099 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.049973 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.041617 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029247
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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 0.1749644359 4.7610244881
2 0.2618479609 7.1252454673
3 0.3378065758 9.1921845220
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.845627304941852
@@ 2 2 -7.758743779981125
@@ 2 3 -7.682785165061432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5592 %
Double Excitation Contribution : 9.4408 %
||T1||/||T2|| : 3.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.802684 |
| 2 1 | 2 1 | 2 | | 0.482477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190325
Printed all double excitations greater than 0.061452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3093 %
Double Excitation Contribution : 8.6907 %
||T1||/||T2|| : 3.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.510859 |
| 2 1 | 2 1 | 2 | | 0.781833 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191112
Printed all double excitations greater than 0.058960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1666 %
Double Excitation Contribution : 8.8334 %
||T1||/||T2|| : 3.2126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.937535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.098486 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.132240 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.112123 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.117892 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.130999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.190962
Printed all double excitations greater than 0.059442
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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 0.1603131490 4.3623426921
2 0.2553301388 6.9478865083
3 0.3177815186 8.6472749987
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.860278591806076
@@ 2 2 -7.765261601993958
@@ 2 3 -7.702810222188288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2980 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
||T1||/||T2|| : 7.5995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.760577 |
| 2 1 | 2 1 | 2 | | 0.555911 |
| 2 1 | 3 1 | 3 | | 0.267468 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9234 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0766 %
||T1||/||T2|| : 6.8669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.621378 |
| 2 1 | 2 1 | 2 | | 0.710683 |
| 2 1 | 3 1 | 3 | | 0.209546 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0833 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9167 %
||T1||/||T2|| : 7.1536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.322040 |
| 2 1 | 3 1 | 3 | | 0.921745 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029434 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.052879 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.057576 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.048467 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.038804 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.055751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198074
Printed all double excitations greater than 0.027689
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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 0.1749644359 4.7610244881
2 0.2618479609 7.1252454673
3 0.3378065758 9.1921845220
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.845627304941852
@@ 3 2 -7.758743779981128
@@ 3 3 -7.682785165061434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5592 %
Double Excitation Contribution : 9.4408 %
||T1||/||T2|| : 3.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.802684 |
| 3 1 | 2 1 | 2 | | 0.482477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190325
Printed all double excitations greater than 0.061452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3093 %
Double Excitation Contribution : 8.6907 %
||T1||/||T2|| : 3.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.510859 |
| 3 1 | 2 1 | 2 | | 0.781833 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191112
Printed all double excitations greater than 0.058960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1666 %
Double Excitation Contribution : 8.8334 %
||T1||/||T2|| : 3.2126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.937535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.098486 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.132240 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.112123 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.117892 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.130999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.190962
Printed all double excitations greater than 0.059442
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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 0.1603131490 4.3623426921
2 0.2553301388 6.9478865083
3 0.3177815186 8.6472749987
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.860278591806076
@@ 3 2 -7.765261601993959
@@ 3 3 -7.702810222188289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2980 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
||T1||/||T2|| : 7.5995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.760577 |
| 3 1 | 2 1 | 2 | | 0.555911 |
| 3 1 | 3 1 | 3 | | 0.267468 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9234 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0766 %
||T1||/||T2|| : 6.8669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.621378 |
| 3 1 | 2 1 | 2 | | 0.710683 |
| 3 1 | 3 1 | 3 | | 0.209546 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0833 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9167 %
||T1||/||T2|| : 7.1536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.322040 |
| 3 1 | 3 1 | 3 | | 0.921745 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029434 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.052879 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.057576 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.048467 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.038804 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.055751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198074
Printed all double excitations greater than 0.027689
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
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 0.3339747522 9.0879152979
2 0.5780729193 15.7301643077
3 0.6984607751 19.0060845065
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.686616988656972
@@ 4 2 -7.442518821561147
@@ 4 3 -7.322130965744996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8963 %
Double Excitation Contribution : 9.1037 %
||T1||/||T2|| : 3.1598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.950027 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.110527 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.131526 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119326 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.101290 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.133326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.190679
Printed all double excitations greater than 0.060345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5614 %
Double Excitation Contribution : 98.4386 %
||T1||/||T2|| : 0.1259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.035898 |
| 4 1 | 3 1 | 3 | | -0.118287 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.378293 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372851 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.280251 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372851 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.311983 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.247809 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.280251 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.247809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9020
Printed all single excitations greater than 0.024992
Printed all double excitations greater than 0.198432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4458 %
Double Excitation Contribution : 95.5542 %
||T1||/||T2|| : 0.2157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.068745 |
| 4 1 | 3 1 | 3 | | -0.197033 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.514295 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.493753 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.289203 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.289204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8480
Printed all single excitations greater than 0.042170
Printed all double excitations greater than 0.195504
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
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 0.3338609171 9.0848176875
2 0.5705510431 15.5254836439
3 0.6811647005 18.5354343752
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.686730823747019
@@ 4 2 -7.450040697779827
@@ 4 3 -7.339427040347567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8343 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1657 %
||T1||/||T2|| : 6.7212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985216 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.056310 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.067277 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060141 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.051986 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.068992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197822
Printed all double excitations greater than 0.029432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5255 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 1 1 | 1 1 | (-) 1 | -0.380944 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377699 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.292362 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377699 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.325542 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.264834 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.292362 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.264834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
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 : 18.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6172 %
Double Excitation Contribution (+/-): 0.0000 % / 99.3828 %
||T1||/||T2|| : 0.0788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.018558 |
| 4 1 | 2 1 | 2 | | 0.054220 |
| 4 1 | 3 1 | 3 | | 0.053726 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.516755 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.354645 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.244049 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.516755 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.354645 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.244049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.015713
Printed all double excitations greater than 0.199382
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -8.0205917408333498
Iter. 1: Coupled cluster CC3 energy : -8.0205917480739206
CC3 energy converged to within 0.10D-07 is -8.020591748074
Final 2-norm of the CC vector function: 2.29158651D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9845965056
Total RSTAR energy: -8.0205917408
Total CC3 energy: -8.0205917481
+--------------------------------------------+
! 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: 417
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= 0.257272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1390358468 3.7833578460
2 0.2355485910 6.4096032103
3 0.2572717747 7.0007211088
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.881555901283539
@@ 1 2 -7.785043157054576
@@ 1 3 -7.763319973336693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9347 %
Double Excitation Contribution : 9.0653 %
||T1||/||T2|| : 3.1672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.878784 |
| 1 1 | 2 1 | 2 | | -0.208664 |
| 1 1 | 3 1 | 3 | | 0.279084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102609 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.145355 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.123815 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093515 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.124836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.190719
Printed all double excitations greater than 0.060217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9166 %
Double Excitation Contribution : 8.0834 %
||T1||/||T2|| : 3.3721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.845148 |
| 1 1 | 3 1 | 3 | | 0.433354 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081260 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118689 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.075437 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090938 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.105209 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.109073 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.059177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.191746
Printed all double excitations greater than 0.056863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8868 %
Double Excitation Contribution : 8.1132 %
||T1||/||T2|| : 3.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.363426 |
| 1 1 | 2 1 | 2 | | -0.370287 |
| 1 1 | 3 1 | 3 | | 0.787489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.099415 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106165 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.061377 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.099209 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.084547 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.113617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056967
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= 0.257272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139036 3.783358
2 0.235549 6.409603
3 0.257272 7.000721
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 -7.763319973336693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9347 %
Double Excitation Contribution : 9.0653 %
||T1||/||T2|| : 3.1672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.878784 |
| 1 1 | 2 1 | 2 | | -0.208664 |
| 1 1 | 3 1 | 3 | | 0.279084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102609 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.145355 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.123815 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093515 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.124836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.190719
Printed all double excitations greater than 0.060217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9166 %
Double Excitation Contribution : 8.0834 %
||T1||/||T2|| : 3.3721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.845148 |
| 1 1 | 3 1 | 3 | | 0.433354 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081260 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118689 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.075437 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090938 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.105209 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.109073 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.059177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.191746
Printed all double excitations greater than 0.056863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8868 %
Double Excitation Contribution : 8.1132 %
||T1||/||T2|| : 3.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.363426 |
| 1 1 | 2 1 | 2 | | -0.370287 |
| 1 1 | 3 1 | 3 | | 0.787489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.099415 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106165 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.061377 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.099209 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.084547 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.113617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056967
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= 0.235549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139036 3.783358
2 0.235549 6.409603
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 -7.785043157054576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9347 %
Double Excitation Contribution : 9.0653 %
||T1||/||T2|| : 3.1672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.878784 |
| 1 1 | 2 1 | 2 | | -0.208664 |
| 1 1 | 3 1 | 3 | | 0.279084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102609 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.145355 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.123815 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093515 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.124836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.190719
Printed all double excitations greater than 0.060217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9166 %
Double Excitation Contribution : 8.0834 %
||T1||/||T2|| : 3.3721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.845148 |
| 1 1 | 3 1 | 3 | | 0.433354 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081260 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118689 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.075437 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090938 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.105209 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.109073 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.059177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.191746
Printed all double excitations greater than 0.056863
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139036 3.783358
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.881555901283540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9347 %
Double Excitation Contribution : 9.0653 %
||T1||/||T2|| : 3.1672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.878784 |
| 1 1 | 2 1 | 2 | | -0.208664 |
| 1 1 | 3 1 | 3 | | 0.279084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102609 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.145355 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.123815 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093515 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.124836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.190719
Printed all double excitations greater than 0.060217
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
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= 0.255348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1260003719 3.4286445299
2 0.2153471737 5.8598946823
3 0.2553475791 6.9483610833
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.894591376190035
@@ 1 2 -7.805244574367507
@@ 1 3 -7.765244168925745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7211 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2789 %
||T1||/||T2|| : 8.7861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.868469 |
| 1 1 | 2 1 | 2 | | -0.336321 |
| 1 1 | 3 1 | 3 | | 0.229286 |
| 1 1 | 4 1 | 4 | | -0.213507 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040192 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043836 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038816 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.057576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4457 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5543 %
||T1||/||T2|| : 7.9584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.225680 |
| 1 1 | 2 1 | 2 | | 0.797349 |
| 1 1 | 3 1 | 3 | | 0.456356 |
| 1 1 | 6 1 | 6 | | 0.204134 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060112 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026639 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034367 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031873 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047446 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.025246 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.029901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8615 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1385 %
||T1||/||T2|| : 6.7648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.400019 |
| 1 1 | 2 1 | 2 | | -0.310205 |
| 1 1 | 3 1 | 3 | | 0.798889 |
| 1 1 | 4 1 | 4 | | -0.243245 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048588 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041893 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036334 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031882 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056099 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.049973 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.041617 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029247
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= 0.255348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126000 3.428645
2 0.215347 5.859895
3 0.255348 6.948361
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 -7.765244168925746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7211 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2789 %
||T1||/||T2|| : 8.7861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.868469 |
| 1 1 | 2 1 | 2 | | -0.336321 |
| 1 1 | 3 1 | 3 | | 0.229286 |
| 1 1 | 4 1 | 4 | | -0.213507 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040192 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043836 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038816 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.057576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4457 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5543 %
||T1||/||T2|| : 7.9584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.225680 |
| 1 1 | 2 1 | 2 | | 0.797349 |
| 1 1 | 3 1 | 3 | | 0.456356 |
| 1 1 | 6 1 | 6 | | 0.204134 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060112 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026639 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034367 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031873 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047446 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.025246 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.029901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8615 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1385 %
||T1||/||T2|| : 6.7648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.400019 |
| 1 1 | 2 1 | 2 | | -0.310205 |
| 1 1 | 3 1 | 3 | | 0.798889 |
| 1 1 | 4 1 | 4 | | -0.243245 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048588 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041893 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036334 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031882 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056099 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.049973 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.041617 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029247
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= 0.215347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126000 3.428645
2 0.215347 5.859895
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.805244574367507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7211 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2789 %
||T1||/||T2|| : 8.7861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.868469 |
| 1 1 | 2 1 | 2 | | -0.336321 |
| 1 1 | 3 1 | 3 | | 0.229286 |
| 1 1 | 4 1 | 4 | | -0.213507 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040192 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043836 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038816 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.057576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4457 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5543 %
||T1||/||T2|| : 7.9584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.225680 |
| 1 1 | 2 1 | 2 | | 0.797349 |
| 1 1 | 3 1 | 3 | | 0.456356 |
| 1 1 | 6 1 | 6 | | 0.204134 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060112 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026639 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034367 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031873 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047446 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.025246 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.029901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024934
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126000 3.428645
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.894591376190035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7211 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2789 %
||T1||/||T2|| : 8.7861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.868469 |
| 1 1 | 2 1 | 2 | | -0.336321 |
| 1 1 | 3 1 | 3 | | 0.229286 |
| 1 1 | 4 1 | 4 | | -0.213507 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040192 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043836 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038816 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.057576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022617
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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= 0.337807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1749644387 4.7610245655
2 0.2618479636 7.1252455409
3 0.3378065776 9.1921845704
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.845627309340444
@@ 2 2 -7.758743784518717
@@ 2 3 -7.682785170521282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5592 %
Double Excitation Contribution : 9.4408 %
||T1||/||T2|| : 3.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.802684 |
| 2 1 | 2 1 | 2 | | 0.482477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190325
Printed all double excitations greater than 0.061452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3093 %
Double Excitation Contribution : 8.6907 %
||T1||/||T2|| : 3.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.510859 |
| 2 1 | 2 1 | 2 | | 0.781833 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191112
Printed all double excitations greater than 0.058960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1666 %
Double Excitation Contribution : 8.8334 %
||T1||/||T2|| : 3.2126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.937535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.098486 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.132240 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.112123 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.117892 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.130999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.190962
Printed all double excitations greater than 0.059442
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= 0.337807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174964 4.761025
2 0.261848 7.125246
3 0.337807 9.192185
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 -7.682785170521282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5592 %
Double Excitation Contribution : 9.4408 %
||T1||/||T2|| : 3.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.802684 |
| 2 1 | 2 1 | 2 | | 0.482477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190325
Printed all double excitations greater than 0.061452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3093 %
Double Excitation Contribution : 8.6907 %
||T1||/||T2|| : 3.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.510859 |
| 2 1 | 2 1 | 2 | | 0.781833 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191112
Printed all double excitations greater than 0.058960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1666 %
Double Excitation Contribution : 8.8334 %
||T1||/||T2|| : 3.2126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.937535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.098486 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.132240 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.112123 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.117892 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.130999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.190962
Printed all double excitations greater than 0.059442
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= 0.261848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174964 4.761025
2 0.261848 7.125246
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.758743784518717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5592 %
Double Excitation Contribution : 9.4408 %
||T1||/||T2|| : 3.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.802684 |
| 2 1 | 2 1 | 2 | | 0.482477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190325
Printed all double excitations greater than 0.061452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3093 %
Double Excitation Contribution : 8.6907 %
||T1||/||T2|| : 3.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.510859 |
| 2 1 | 2 1 | 2 | | 0.781833 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191112
Printed all double excitations greater than 0.058960
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174964 4.761025
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.845627309340444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5592 %
Double Excitation Contribution : 9.4408 %
||T1||/||T2|| : 3.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.802684 |
| 2 1 | 2 1 | 2 | | 0.482477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190325
Printed all double excitations greater than 0.061452
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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= 0.317782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1603131537 4.3623428201
2 0.2553301432 6.9478866267
3 0.3177815250 8.6472751709
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.860278594343408
@@ 2 2 -7.765261604886432
@@ 2 3 -7.702810223098296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2980 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
||T1||/||T2|| : 7.5995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.760577 |
| 2 1 | 2 1 | 2 | | 0.555911 |
| 2 1 | 3 1 | 3 | | 0.267468 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9234 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0766 %
||T1||/||T2|| : 6.8669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.621378 |
| 2 1 | 2 1 | 2 | | 0.710683 |
| 2 1 | 3 1 | 3 | | 0.209546 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0833 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9167 %
||T1||/||T2|| : 7.1536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.322040 |
| 2 1 | 3 1 | 3 | | 0.921745 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029434 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.052879 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.057576 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.048467 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.038804 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.055751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198074
Printed all double excitations greater than 0.027689
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= 0.317782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160313 4.362343
2 0.255330 6.947887
3 0.317782 8.647275
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 -7.702810223098296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2980 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
||T1||/||T2|| : 7.5995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.760577 |
| 2 1 | 2 1 | 2 | | 0.555911 |
| 2 1 | 3 1 | 3 | | 0.267468 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9234 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0766 %
||T1||/||T2|| : 6.8669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.621378 |
| 2 1 | 2 1 | 2 | | 0.710683 |
| 2 1 | 3 1 | 3 | | 0.209546 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0833 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9167 %
||T1||/||T2|| : 7.1536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.322040 |
| 2 1 | 3 1 | 3 | | 0.921745 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029434 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.052879 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.057576 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.048467 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.038804 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.055751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198074
Printed all double excitations greater than 0.027689
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= 0.255330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160313 4.362343
2 0.255330 6.947887
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.765261604886432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2980 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
||T1||/||T2|| : 7.5995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.760577 |
| 2 1 | 2 1 | 2 | | 0.555911 |
| 2 1 | 3 1 | 3 | | 0.267468 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9234 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0766 %
||T1||/||T2|| : 6.8669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.621378 |
| 2 1 | 2 1 | 2 | | 0.710683 |
| 2 1 | 3 1 | 3 | | 0.209546 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028821
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160313 4.362343
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.860278594343408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2980 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
||T1||/||T2|| : 7.5995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.760577 |
| 2 1 | 2 1 | 2 | | 0.555911 |
| 2 1 | 3 1 | 3 | | 0.267468 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026092
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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= 0.337807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1749644387 4.7610245655
2 0.2618479636 7.1252455409
3 0.3378065776 9.1921845704
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.845627309340445
@@ 3 2 -7.758743784518716
@@ 3 3 -7.682785170521282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5592 %
Double Excitation Contribution : 9.4408 %
||T1||/||T2|| : 3.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.802684 |
| 3 1 | 2 1 | 2 | | 0.482477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190325
Printed all double excitations greater than 0.061452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3093 %
Double Excitation Contribution : 8.6907 %
||T1||/||T2|| : 3.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.510859 |
| 3 1 | 2 1 | 2 | | 0.781833 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191112
Printed all double excitations greater than 0.058960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1666 %
Double Excitation Contribution : 8.8334 %
||T1||/||T2|| : 3.2126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.937535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.098486 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.132240 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.112123 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.117892 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.130999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.190962
Printed all double excitations greater than 0.059442
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= 0.337807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174964 4.761025
2 0.261848 7.125246
3 0.337807 9.192185
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 -7.682785170521282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5592 %
Double Excitation Contribution : 9.4408 %
||T1||/||T2|| : 3.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.802684 |
| 3 1 | 2 1 | 2 | | 0.482477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190325
Printed all double excitations greater than 0.061452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3093 %
Double Excitation Contribution : 8.6907 %
||T1||/||T2|| : 3.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.510859 |
| 3 1 | 2 1 | 2 | | 0.781833 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191112
Printed all double excitations greater than 0.058960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1666 %
Double Excitation Contribution : 8.8334 %
||T1||/||T2|| : 3.2126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.937535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.098486 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.132240 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.112123 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.117892 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.130999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.190962
Printed all double excitations greater than 0.059442
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= 0.261848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174964 4.761025
2 0.261848 7.125246
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.758743784518716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5592 %
Double Excitation Contribution : 9.4408 %
||T1||/||T2|| : 3.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.802684 |
| 3 1 | 2 1 | 2 | | 0.482477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190325
Printed all double excitations greater than 0.061452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3093 %
Double Excitation Contribution : 8.6907 %
||T1||/||T2|| : 3.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.510859 |
| 3 1 | 2 1 | 2 | | 0.781833 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191112
Printed all double excitations greater than 0.058960
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174964 4.761025
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.845627309340445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5592 %
Double Excitation Contribution : 9.4408 %
||T1||/||T2|| : 3.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.802684 |
| 3 1 | 2 1 | 2 | | 0.482477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190325
Printed all double excitations greater than 0.061452
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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= 0.317782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1603131537 4.3623428201
2 0.2553301432 6.9478866267
3 0.3177815250 8.6472751709
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.860278594343408
@@ 3 2 -7.765261604886430
@@ 3 3 -7.702810223098296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2980 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
||T1||/||T2|| : 7.5995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.760577 |
| 3 1 | 2 1 | 2 | | 0.555911 |
| 3 1 | 3 1 | 3 | | 0.267468 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9234 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0766 %
||T1||/||T2|| : 6.8669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.621378 |
| 3 1 | 2 1 | 2 | | 0.710683 |
| 3 1 | 3 1 | 3 | | 0.209546 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0833 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9167 %
||T1||/||T2|| : 7.1536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.322040 |
| 3 1 | 3 1 | 3 | | 0.921745 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029434 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.052879 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.057576 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.048467 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.038804 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.055751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198074
Printed all double excitations greater than 0.027689
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= 0.317782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160313 4.362343
2 0.255330 6.947887
3 0.317782 8.647275
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 -7.702810223098296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2980 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
||T1||/||T2|| : 7.5995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.760577 |
| 3 1 | 2 1 | 2 | | 0.555911 |
| 3 1 | 3 1 | 3 | | 0.267468 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9234 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0766 %
||T1||/||T2|| : 6.8669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.621378 |
| 3 1 | 2 1 | 2 | | 0.710683 |
| 3 1 | 3 1 | 3 | | 0.209546 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0833 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9167 %
||T1||/||T2|| : 7.1536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.322040 |
| 3 1 | 3 1 | 3 | | 0.921745 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029434 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.052879 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.057576 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.048467 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.038804 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.055751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198074
Printed all double excitations greater than 0.027689
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= 0.255330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160313 4.362343
2 0.255330 6.947887
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.765261604886430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2980 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
||T1||/||T2|| : 7.5995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.760577 |
| 3 1 | 2 1 | 2 | | 0.555911 |
| 3 1 | 3 1 | 3 | | 0.267468 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9234 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0766 %
||T1||/||T2|| : 6.8669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.621378 |
| 3 1 | 2 1 | 2 | | 0.710683 |
| 3 1 | 3 1 | 3 | | 0.209546 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028821
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160313 4.362343
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.860278594343408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2980 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
||T1||/||T2|| : 7.5995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.760577 |
| 3 1 | 2 1 | 2 | | 0.555911 |
| 3 1 | 3 1 | 3 | | 0.267468 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026092
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
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= 0.698461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3339747548 9.0879153691
2 0.5780729265 15.7301645030
3 0.6984607821 19.0060846976
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.686616993279798
@@ 4 2 -7.442518821623516
@@ 4 3 -7.322130965964944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8963 %
Double Excitation Contribution : 9.1037 %
||T1||/||T2|| : 3.1598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.950027 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.110527 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.131526 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119326 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.101290 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.133326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.190679
Printed all double excitations greater than 0.060345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5614 %
Double Excitation Contribution : 98.4386 %
||T1||/||T2|| : 0.1259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.035898 |
| 4 1 | 3 1 | 3 | | -0.118287 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.378293 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372851 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.280251 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372851 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.311983 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.247809 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.280251 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.247809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9020
Printed all single excitations greater than 0.024992
Printed all double excitations greater than 0.198432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4458 %
Double Excitation Contribution : 95.5542 %
||T1||/||T2|| : 0.2157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.068745 |
| 4 1 | 3 1 | 3 | | -0.197033 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.514295 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.493753 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.289203 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.289204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8480
Printed all single excitations greater than 0.042170
Printed all double excitations greater than 0.195504
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= 0.698461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333975 9.087915
2 0.578073 15.730165
3 0.698461 19.006085
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.322130965964943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8963 %
Double Excitation Contribution : 9.1037 %
||T1||/||T2|| : 3.1598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.950027 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.110527 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.131526 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119326 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.101290 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.133326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.190679
Printed all double excitations greater than 0.060345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5614 %
Double Excitation Contribution : 98.4386 %
||T1||/||T2|| : 0.1259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.035898 |
| 4 1 | 3 1 | 3 | | -0.118287 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.378293 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372851 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.280251 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372851 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.311983 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.247809 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.280251 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.247809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9020
Printed all single excitations greater than 0.024992
Printed all double excitations greater than 0.198432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4458 %
Double Excitation Contribution : 95.5542 %
||T1||/||T2|| : 0.2157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.068745 |
| 4 1 | 3 1 | 3 | | -0.197033 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.514295 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.493753 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.289203 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.289204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8480
Printed all single excitations greater than 0.042170
Printed all double excitations greater than 0.195504
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= 0.578073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333975 9.087915
2 0.578073 15.730165
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.442518821623516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8963 %
Double Excitation Contribution : 9.1037 %
||T1||/||T2|| : 3.1598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.950027 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.110527 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.131526 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119326 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.101290 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.133326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.190679
Printed all double excitations greater than 0.060345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5614 %
Double Excitation Contribution : 98.4386 %
||T1||/||T2|| : 0.1259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.035898 |
| 4 1 | 3 1 | 3 | | -0.118287 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.378293 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372851 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.280251 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372851 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.311983 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.247809 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.280251 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.247809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9020
Printed all single excitations greater than 0.024992
Printed all double excitations greater than 0.198432
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333975 9.087915
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.686616993279799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8963 %
Double Excitation Contribution : 9.1037 %
||T1||/||T2|| : 3.1598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.950027 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.110527 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.131526 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119326 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.101290 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.133326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.190679
Printed all double excitations greater than 0.060345
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
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= 0.681165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3338609222 9.0848178279
2 0.5705510503 15.5254838409
3 0.6811647077 18.5354345725
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.686730825830483
@@ 4 2 -7.450040697779862
@@ 4 3 -7.339427040336869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8343 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1657 %
||T1||/||T2|| : 6.7212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985216 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.056310 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.067277 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060141 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.051986 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.068992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197822
Printed all double excitations greater than 0.029432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5255 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 1 1 | 1 1 | (-) 1 | -0.380944 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377699 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.292362 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377699 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.325542 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.264834 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.292362 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.264834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
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 : 18.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6172 %
Double Excitation Contribution (+/-): 0.0000 % / 99.3828 %
||T1||/||T2|| : 0.0788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.018558 |
| 4 1 | 2 1 | 2 | | 0.054220 |
| 4 1 | 3 1 | 3 | | 0.053726 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.516755 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.354645 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.244049 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.516755 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.354645 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.244049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.015713
Printed all double excitations greater than 0.199382
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= 0.681165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333861 9.084818
2 0.570551 15.525484
3 0.681165 18.535435
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.339427040336869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8343 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1657 %
||T1||/||T2|| : 6.7212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985216 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.056310 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.067277 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060141 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.051986 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.068992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197822
Printed all double excitations greater than 0.029432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5255 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 1 1 | 1 1 | (-) 1 | -0.380944 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377699 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.292362 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377699 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.325542 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.264834 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.292362 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.264834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
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 : 18.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6172 %
Double Excitation Contribution (+/-): 0.0000 % / 99.3828 %
||T1||/||T2|| : 0.0788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.018558 |
| 4 1 | 2 1 | 2 | | 0.054220 |
| 4 1 | 3 1 | 3 | | 0.053726 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.516755 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.354645 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.244049 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.516755 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.354645 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.244049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.015713
Printed all double excitations greater than 0.199382
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= 0.570551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333861 9.084818
2 0.570551 15.525484
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.450040697779862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8343 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1657 %
||T1||/||T2|| : 6.7212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985216 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.056310 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.067277 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060141 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.051986 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.068992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197822
Printed all double excitations greater than 0.029432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5255 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 1 1 | 1 1 | (-) 1 | -0.380944 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377699 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.292362 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377699 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.325542 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.264834 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.292362 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.264834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
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= 0.333861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333861 9.084818
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.686730825830483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8343 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1657 %
||T1||/||T2|| : 6.7212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985216 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.056310 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.067277 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060141 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.051986 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.068992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197822
Printed all double excitations greater than 0.029432
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9845965056
Total MP2 energy: -8.0123350766
Total CC2 energy: -8.0124224726
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1476846 | 4.01870 | 32413.025 | 96.00 |
| ^1A1 | 2 | 0.2434337 | 6.62417 | 53427.514 | 96.46 |
| ^1A1 | 3 | 0.2630949 | 7.15918 | 57742.665 | 95.85 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1289849 | 3.50986 | 28308.905 | 99.49 |
| ^3A1 | 2 | 0.2186274 | 5.94915 | 47983.171 | 99.33 |
| ^3A1 | 3 | 0.2609744 | 7.10147 | 57277.262 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1833739 | 4.98986 | 40245.927 | 95.39 |
| ^1B1 | 2 | 0.2684500 | 7.30490 | 58917.963 | 95.62 |
| ^1B1 | 3 | 0.3468382 | 9.43795 | 76122.195 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1656992 | 4.50890 | 36366.772 | 99.42 |
| ^3B1 | 2 | 0.2605682 | 7.09042 | 57188.118 | 99.01 |
| ^3B1 | 3 | 0.3239831 | 8.81603 | 71106.062 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1833739 | 4.98986 | 40245.927 | 95.39 |
| ^1B2 | 2 | 0.2684500 | 7.30490 | 58917.963 | 95.62 |
| ^1B2 | 3 | 0.3468382 | 9.43795 | 76122.195 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1656992 | 4.50890 | 36366.772 | 99.42 |
| ^3B2 | 2 | 0.2605682 | 7.09042 | 57188.118 | 99.01 |
| ^3B2 | 3 | 0.3239831 | 8.81603 | 71106.062 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3417877 | 9.30052 | 75013.725 | 95.49 |
| ^1A2 | 2 | 0.6851724 | 18.64449 | 150377.956 | 0.07 |
| ^1A2 | 3 | 0.7710143 | 20.98037 | 169218.085 | 15.09 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3424370 | 9.31819 | 75156.236 | 99.21 |
| ^3A2 | 2 | 0.6849267 | 18.63780 | 150324.023 | 0.00 |
| ^3A2 | 3 | 0.7727625 | 21.02794 | 169601.762 | 11.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8647378635
2 ^1A1 -7.7689888042
3 ^1A1 -7.7493275319
1 ^3A1 -7.8834376096
2 ^3A1 -7.7937950566
3 ^3A1 -7.7514480621
1 ^1B1 -7.8290485367
2 ^1B1 -7.7439724785
3 ^1B1 -7.6655842302
1 ^3B1 -7.8467232643
2 ^3B1 -7.7518542340
3 ^3B1 -7.6884394116
1 ^1B2 -7.8290485367
2 ^1B2 -7.7439724785
3 ^1B2 -7.6655842302
1 ^3B2 -7.8467232643
2 ^3B2 -7.7518542340
3 ^3B2 -7.6884394116
1 ^1A2 -7.6706347913
2 ^1A2 -7.3272500864
3 ^1A2 -7.2414081378
1 ^3A2 -7.6699854640
2 ^3A2 -7.3274958199
3 ^3A2 -7.2396599801
Total SCF energy: -7.9845965056
Total RSTAR energy: -8.0124224726
Total CCSD energy: -8.0205917408
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1390358 | 3.78336 | 30514.838 | 90.93 |
| ^1A1 | 2 | 0.2355486 | 6.40960 | 51696.940 | 91.92 |
| ^1A1 | 3 | 0.2572718 | 7.00072 | 56464.627 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1260004 | 3.42864 | 27653.886 | 98.72 |
| ^3A1 | 2 | 0.2153472 | 5.85989 | 47263.239 | 98.45 |
| ^3A1 | 3 | 0.2553476 | 6.94836 | 56042.314 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1749644 | 4.76102 | 38400.255 | 90.56 |
| ^1B1 | 2 | 0.2618480 | 7.12525 | 57468.984 | 91.31 |
| ^1B1 | 3 | 0.3378066 | 9.19218 | 74139.973 | 91.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1603131 | 4.36234 | 35184.669 | 98.30 |
| ^3B1 | 2 | 0.2553301 | 6.94789 | 56038.488 | 97.92 |
| ^3B1 | 3 | 0.3177815 | 8.64727 | 69744.981 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1749644 | 4.76102 | 38400.255 | 90.56 |
| ^1B2 | 2 | 0.2618480 | 7.12525 | 57468.984 | 91.31 |
| ^1B2 | 3 | 0.3378066 | 9.19218 | 74139.973 | 91.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1603131 | 4.36234 | 35184.669 | 98.30 |
| ^3B2 | 2 | 0.2553301 | 6.94789 | 56038.488 | 97.92 |
| ^3B2 | 3 | 0.3177815 | 8.64727 | 69744.981 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3339748 | 9.08792 | 73298.985 | 90.90 |
| ^1A2 | 2 | 0.5780729 | 15.73016 | 126872.340 | 1.56 |
| ^1A2 | 3 | 0.6984608 | 19.00608 | 153294.420 | 4.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3338609 | 9.08482 | 73274.001 | 97.83 |
| ^3A2 | 2 | 0.5705510 | 15.52548 | 125221.479 | 0.00 |
| ^3A2 | 3 | 0.6811647 | 18.53543 | 149498.370 | 0.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8815559064
2 ^1A1 -7.7850431490
3 ^1A1 -7.7633199695
1 ^3A1 -7.8945913644
2 ^3A1 -7.8052445777
3 ^3A1 -7.7652441661
1 ^1B1 -7.8456273049
2 ^1B1 -7.7587437800
3 ^1B1 -7.6827851651
1 ^3B1 -7.8602785918
2 ^3B1 -7.7652616020
3 ^3B1 -7.7028102222
1 ^1B2 -7.8456273049
2 ^1B2 -7.7587437800
3 ^1B2 -7.6827851651
1 ^3B2 -7.8602785918
2 ^3B2 -7.7652616020
3 ^3B2 -7.7028102222
1 ^1A2 -7.6866169887
2 ^1A2 -7.4425188216
3 ^1A2 -7.3221309657
1 ^3A2 -7.6867308237
2 ^3A2 -7.4500406978
3 ^3A2 -7.3394270403
Total SCF energy: -7.9845965056
Total RSTAR energy: -8.0205917408
Total CC3 energy: -8.0205917481
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1390358 | 3.78336 | 30514.841 | 90.93 |
| ^1A1 | 2 | 0.2355486 | 6.40960 | 51696.940 | 91.92 |
| ^1A1 | 3 | 0.2572718 | 7.00072 | 56464.627 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1260004 | 3.42864 | 27653.885 | 98.72 |
| ^3A1 | 2 | 0.2153472 | 5.85989 | 47263.241 | 98.45 |
| ^3A1 | 3 | 0.2553476 | 6.94836 | 56042.315 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1749644 | 4.76102 | 38400.255 | 90.56 |
| ^1B1 | 2 | 0.2618480 | 7.12525 | 57468.985 | 91.31 |
| ^1B1 | 3 | 0.3378066 | 9.19218 | 74139.973 | 91.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1603132 | 4.36234 | 35184.670 | 98.30 |
| ^3B1 | 2 | 0.2553301 | 6.94789 | 56038.489 | 97.92 |
| ^3B1 | 3 | 0.3177815 | 8.64728 | 69744.982 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1749644 | 4.76102 | 38400.255 | 90.56 |
| ^1B2 | 2 | 0.2618480 | 7.12525 | 57468.985 | 91.31 |
| ^1B2 | 3 | 0.3378066 | 9.19218 | 74139.973 | 91.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1603132 | 4.36234 | 35184.670 | 98.30 |
| ^3B2 | 2 | 0.2553301 | 6.94789 | 56038.489 | 97.92 |
| ^3B2 | 3 | 0.3177815 | 8.64728 | 69744.982 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3339748 | 9.08792 | 73298.986 | 90.90 |
| ^1A2 | 2 | 0.5780729 | 15.73016 | 126872.341 | 1.56 |
| ^1A2 | 3 | 0.6984608 | 19.00608 | 153294.421 | 4.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3338609 | 9.08482 | 73274.002 | 97.83 |
| ^3A2 | 2 | 0.5705511 | 15.52548 | 125221.480 | 0.00 |
| ^3A2 | 3 | 0.6811647 | 18.53543 | 149498.372 | 0.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8815559013
2 ^1A1 -7.7850431571
3 ^1A1 -7.7633199733
1 ^3A1 -7.8945913762
2 ^3A1 -7.8052445744
3 ^3A1 -7.7652441689
1 ^1B1 -7.8456273093
2 ^1B1 -7.7587437845
3 ^1B1 -7.6827851705
1 ^3B1 -7.8602785943
2 ^3B1 -7.7652616049
3 ^3B1 -7.7028102231
1 ^1B2 -7.8456273093
2 ^1B2 -7.7587437845
3 ^1B2 -7.6827851705
1 ^3B2 -7.8602785943
2 ^3B2 -7.7652616049
3 ^3B2 -7.7028102231
1 ^1A2 -7.6866169933
2 ^1A2 -7.4425188216
3 ^1A2 -7.3221309660
1 ^3A2 -7.6867308258
2 ^3A2 -7.4500406978
3 ^3A2 -7.3394270403
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 276.516 44.427
Date and time (Linux) : Wed Oct 9 17:26:43 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 37 seconds
Total wall time used in DALTON: 44.55 seconds
Date and time (Linux) : Wed Oct 9 17:26:43 2019
Host name : nazare070.cluster
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