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BSE-PES/Data/diatomics/LIF/DZ-FC/lif_lif-34.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 16:46:35 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.91696943 Isotope 1
3 : 0.00000000 0.00000000 -2.48303057 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
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 12.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.4830305652
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9169694348
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.799203
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.586438 0.000000 1.000000 0.000000
IC 16.586438 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30469.41 MHz ( 1.016350 cm-1)
@ Nuclear repulsion energy : 7.941176470588 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 Li px 4
18 Li px 7
19 Li dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 Li py 5
24 Li py 8
25 Li dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 Li dxy 11
30 F dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.80363322 2.04263176 6.81348616
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.05 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: 6 2 2 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
-26.383016 -2.485036 -1.599388 -0.728480 -0.183492
-0.109788
Huckel EWMO eigenvalues for symmetry : 2
-0.734363 -0.125637
Huckel EWMO eigenvalues for symmetry : 3
-0.734363 -0.125637
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:46:35 2019
Host name : nazare066.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 12
@ 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 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -106.842606637 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.977354
@ MULPOP Li 0.78; F -0.78;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.911580469 8.11D-01 -6.90D-02 4 1 1 0
Virial theorem: -V/T = 2.015277
@ MULPOP Li 0.57; F -0.57;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.933234559 1.00D-01 -2.17D-02 4 1 1 0
Virial theorem: -V/T = 2.003363
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.933865694 1.37D-02 -6.31D-04 4 1 1 0
Virial theorem: -V/T = 2.001753
@ MULPOP Li 0.63; F -0.63;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.933904847 3.01D-03 -3.92D-05 4 1 1 0
Virial theorem: -V/T = 2.001774
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 6 -106.933906523 4.43D-04 -1.68D-06 4 1 1 0
Virial theorem: -V/T = 2.001797
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 7 -106.933906560 1.06D-04 -3.62D-08 4 1 1 0
Virial theorem: -V/T = 2.001798
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 8 -106.933906562 1.84D-05 -2.65D-09 4 1 1 0
Virial theorem: -V/T = 2.001798
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 9 -106.933906562 2.19D-06 -1.03D-10 4 1 1 0
Virial theorem: -V/T = 2.001798
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 10 -106.933906562 4.66D-07 -1.41D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.933906562414 4.66D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.09175456 -2.47250783 -1.34041080 -0.45377515 -0.00904494
0.08863040 0.14644305 0.27687998 0.35725169 0.53118284
0.74231284 1.69710071 2.43619784 4.18856289 4.20050110
8.35682123
2 B1 -0.43605636 0.04638610 0.17761315 0.42310259 1.76242000
4.19278332
3 B2 -0.43605636 0.04638610 0.17761315 0.42310259 1.76242000
4.19278332
4 A2 0.35725169 4.18856289
E(LUMO) : -0.00904494 au (symmetry 1)
- E(HOMO) : -0.43605636 au (symmetry 2)
------------------------------------------
gap : 0.42701142 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.031 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.933906562414
@ Nuclear repulsion: 7.941176470588
@ Electronic energy: -114.875083033002
@ Final gradient norm: 0.000000465637
Date and time (Linux) : Wed Oct 9 16:46:35 2019
Host name : nazare066.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 0.0002 1.0011 -0.0224 0.0089 0.1456 -0.0389 0.4619
2 Li :s 0.0007 0.0048 0.0411 -0.2039 0.0436 0.1332 1.3875
3 Li :s -0.0001 -0.0031 0.0033 0.0629 -0.8571 0.3057 -1.6088
4 Li :pz 0.0007 -0.0080 0.0389 -0.1140 0.2214 -0.4151 -0.6301
5 Li :pz -0.0002 0.0035 -0.0024 0.0723 0.3846 1.0826 0.2458
6 Li :dxx -0.0002 -0.0010 -0.0068 0.0121 0.0004 0.0555 0.0113
7 Li :dyy -0.0002 -0.0010 -0.0068 0.0121 0.0004 0.0555 0.0113
8 Li :dzz 0.0002 -0.0026 0.0052 0.0217 -0.0240 -0.0753 0.1741
9 F :s 1.0005 -0.0007 -0.0092 0.0028 0.0005 -0.0034 0.0033
10 F :s 0.0032 0.0075 0.9452 0.0738 0.0230 -0.1037 0.0552
11 F :s -0.0018 0.0045 0.0317 0.0151 0.0067 -0.0091 -0.0272
12 F :pz -0.0005 -0.0065 -0.0212 0.8979 -0.0464 0.0045 0.0143
13 F :pz 0.0006 0.0010 -0.0047 0.0743 -0.0084 -0.0803 0.0415
Orbital 8 9 10 11 12 13 14
1 Li :s 0.2665 0.0000 -0.1737 -0.9149 0.3046 0.3446 -0.0000
2 Li :s 0.8318 0.0000 -0.4859 -3.9221 0.8104 1.0081 -0.0000
3 Li :s -0.8243 0.0000 0.3445 -0.3198 -0.2063 -0.1685 0.0000
4 Li :pz 0.7898 -0.0000 -1.1815 -0.1129 0.2073 0.9588 -0.0000
5 Li :pz -0.5236 0.0000 0.3392 0.0824 -0.1966 -0.2224 -0.0000
6 Li :dxx 0.2421 -0.4999 0.2160 1.0933 -0.1146 -0.2335 -0.0150
7 Li :dyy 0.2421 0.4999 0.2160 1.0933 -0.1146 -0.2335 0.0150
8 Li :dzz -0.2628 0.0000 -0.7849 1.0634 -0.1758 0.2785 0.0000
9 F :s -0.0059 0.0000 -0.0598 0.0097 -0.1079 0.7119 0.0000
10 F :s -0.1060 0.0000 0.1610 0.0840 -0.4936 2.9059 0.0000
11 F :s 0.0359 0.0000 1.0955 -0.1026 0.6049 -4.4713 -0.0000
12 F :pz 0.2307 -0.0000 -0.0969 -0.1273 -1.3522 -0.3532 0.0000
13 F :pz 0.0768 0.0000 -0.3001 -0.1127 1.7351 0.7408 -0.0000
14 F :dxx -0.0006 -0.0024 -0.0242 0.0051 -0.0314 0.1424 0.5002
15 F :dyy -0.0006 0.0024 -0.0242 0.0051 -0.0314 0.1424 -0.5002
16 F :dzz -0.0014 -0.0000 -0.0202 -0.0046 -0.0237 0.1560 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1102 -0.0263 -1.2464 -0.3681 -0.2439 0.0552
2 Li :px -0.0046 -0.9776 0.8256 0.1024 0.0296 -0.0240
3 Li :dxz -0.0681 0.1028 0.2331 -1.0569 -0.3358 0.0688
4 F :px -0.9095 0.1034 0.1087 0.2569 -1.3854 0.0409
5 F :px -0.0559 0.0173 0.0130 0.2320 1.8427 -0.0760
6 F :dxz 0.0061 0.0001 0.0036 0.0053 0.0146 1.0016
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1102 -0.0263 -1.2464 -0.3681 -0.2439 0.0552
2 Li :py -0.0046 -0.9776 0.8256 0.1024 0.0296 -0.0240
3 Li :dyz -0.0681 0.1028 0.2331 -1.0569 -0.3358 0.0688
4 F :py -0.9095 0.1034 0.1087 0.2569 -1.3854 0.0409
5 F :py -0.0559 0.0173 0.0130 0.2320 1.8427 -0.0760
6 F :dyz 0.0061 0.0001 0.0036 0.0053 0.0146 1.0016
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9999 -0.0300
2 F :dxy -0.0048 1.0003
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 16:46:35 2019
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.0918
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4725
In total frozen-core per symmetry-class: 2 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 : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster MP2 energy : -107.1453324986779307
Iter. 1: Coupled cluster CC2 energy : -107.1450280958503072
Iter. 2: Coupled cluster CC2 energy : -107.1486730562919831
Iter. 3: Coupled cluster CC2 energy : -107.1504453735926603
Iter. 4: Coupled cluster CC2 energy : -107.1507005959899175
Iter. 5: Coupled cluster CC2 energy : -107.1507101812208305
Iter. 6: Coupled cluster CC2 energy : -107.1507303652728496
Iter. 7: Coupled cluster CC2 energy : -107.1507425972354639
Iter. 8: Coupled cluster CC2 energy : -107.1507433280119557
Iter. 9: Coupled cluster CC2 energy : -107.1507425869807264
Iter. 10: Coupled cluster CC2 energy : -107.1507420259088263
Iter. 11: Coupled cluster CC2 energy : -107.1507412295854920
Iter. 12: Coupled cluster CC2 energy : -107.1507409682807292
Iter. 13: Coupled cluster CC2 energy : -107.1507409946232201
Iter. 14: Coupled cluster CC2 energy : -107.1507410295533731
Iter. 15: Coupled cluster CC2 energy : -107.1507410683770445
Iter. 16: Coupled cluster CC2 energy : -107.1507410971465646
Iter. 17: Coupled cluster CC2 energy : -107.1507410987487390
CC2 energy converged to within 0.10D-07 is -107.150741098749
Final 2-norm of the CC vector function: 7.94271176D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9339065624
Total MP2 energy: -107.1453324987
Total CC2 energy: -107.1507410987
+--------------------------------------------+
! 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: 1334
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1688124423 4.5936202279
2 0.2189338916 5.9574942407
3 0.2232076155 6.0737881847
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.981928656408286
@@ 1 2 -106.931807207154876
@@ 1 3 -106.927533483223115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0868 %
Double Excitation Contribution : 8.9132 %
||T1||/||T2|| : 3.1968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.900939 |
| 1 1 | 2 2 | 14 | | -0.275566 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.121247 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.073020 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.088649 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.068824 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.090204 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.062072 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.088649 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.068824 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.090204 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.062072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.190879
Printed all double excitations greater than 0.059710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0408 %
Double Excitation Contribution : 7.9592 %
||T1||/||T2|| : 3.4006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.640783 |
| 2 2 | 2 1 | 26 | | -0.211497 |
| 3 3 | 1 1 | 30 | | 0.640783 |
| 3 3 | 2 1 | 31 | | 0.211497 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.070113 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.070113 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.071506 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.072376 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.073981 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061752 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061752 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.071506 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.072376 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.073981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.191876
Printed all double excitations greater than 0.056424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0862 %
Double Excitation Contribution : 9.9138 %
||T1||/||T2|| : 3.0145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.646167 |
| 3 3 | 1 1 | 30 | | 0.646167 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | 0.068775 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.068775 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.073029 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.070161 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.072818 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.125199 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.073029 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.070161 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.072818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.189828
Printed all double excitations greater than 0.062972
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1674125278 4.5555266155
2 0.2151243573 5.8538315399
3 0.2183962391 5.9428639712
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.983328570949666
@@ 1 2 -106.935616741429968
@@ 1 3 -106.932344859682999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5770 %
Double Excitation Contribution (+/-): 1.2645 % / 2.1584 %
||T1||/||T2|| : 5.3117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.918853 |
| 1 1 | 2 2 | 14 | | -0.297027 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.057928 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.037661 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.040505 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.044497 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.043013 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.045897 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.040505 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.044497 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.043013 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.045897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196547
Printed all double excitations greater than 0.037002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1883 %
Double Excitation Contribution (+/-): 1.2982 % / 1.5135 %
||T1||/||T2|| : 5.8793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.648577 |
| 2 2 | 2 1 | 26 | | 0.231519 |
| 3 3 | 1 1 | 30 | | 0.648577 |
| 3 3 | 2 1 | 31 | | 0.231519 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.034494 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | -0.034494 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.035169 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.056237 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.035169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197168
Printed all double excitations greater than 0.033536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0222 %
Double Excitation Contribution (+/-): 0.8504 % / 2.1274 %
||T1||/||T2|| : 5.7081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.655123 |
| 2 2 | 2 1 | 26 | | 0.221482 |
| 3 3 | 1 1 | 30 | | -0.655123 |
| 3 3 | 2 1 | 31 | | -0.221482 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.035755 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.035755 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.036149 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.062454 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.036149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197000
Printed all double excitations greater than 0.034512
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1535105079 4.1772334120
2 0.2349323844 6.3928353744
3 0.2454066512 6.6778546738
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.997230590801635
@@ 2 2 -106.915808714379310
@@ 2 3 -106.905334447536546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7317 %
Double Excitation Contribution : 9.2683 %
||T1||/||T2|| : 3.1288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.897266 |
| 1 2 | 2 1 | 12 | | -0.280041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.104794 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.083301 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.103360 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.068708 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.088533 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.103081 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.069985 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.090302 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.061787 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.065207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.190506
Printed all double excitations greater than 0.060888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4190 %
Double Excitation Contribution : 8.5810 %
||T1||/||T2|| : 3.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.898983 |
| 2 1 | 2 2 | 7 | | 0.310738 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.094201 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.065665 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.089166 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.061279 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.085911 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.062513 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.087350 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.114502 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.072239 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.061273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.191227
Printed all double excitations greater than 0.058587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8261 %
Double Excitation Contribution : 8.1739 %
||T1||/||T2|| : 3.3517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.243845 |
| 1 2 | 2 1 | 12 | | 0.868639 |
| 1 2 | 3 1 | 13 | | -0.282189 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.088370 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.063424 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.092879 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.065233 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.097278 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.067345 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.077997 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.081200 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.060581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.191652
Printed all double excitations greater than 0.057180
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1532876946 4.1711703519
2 0.2340705557 6.3693838240
3 0.2415828336 6.5738033042
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.997453404168638
@@ 2 2 -106.916670543027976
@@ 2 3 -106.909158265127431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6126 %
Double Excitation Contribution (+/-): 1.0786 % / 2.3088 %
||T1||/||T2|| : 5.3405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.920469 |
| 1 2 | 2 1 | 12 | | -0.302339 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.049338 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.038705 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.052879 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.040105 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.045335 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.052519 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.042890 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.046283 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.047921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196583
Printed all double excitations greater than 0.036810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8941 %
Double Excitation Contribution (+/-): 0.9902 % / 2.1157 %
||T1||/||T2|| : 5.5854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.916233 |
| 2 1 | 2 2 | 7 | | 0.327643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.041628 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041617 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.044822 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.039982 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.043654 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041369 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.044419 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.057027 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.036989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196870
Printed all double excitations greater than 0.035247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9909 %
Double Excitation Contribution (+/-): 0.9736 % / 2.0355 %
||T1||/||T2|| : 5.6774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.262231 |
| 1 2 | 2 1 | 12 | | 0.874544 |
| 1 2 | 3 1 | 13 | | -0.300602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | -0.044372 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.042997 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.045018 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.038906 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.035634 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.040617 |
| 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | -0.039938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034694
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1535105079 4.1772334120
2 0.2349323844 6.3928353744
3 0.2454066512 6.6778546738
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.997230590801635
@@ 3 2 -106.915808714379310
@@ 3 3 -106.905334447536546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7317 %
Double Excitation Contribution : 9.2683 %
||T1||/||T2|| : 3.1288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.897266 |
| 1 3 | 2 1 | 14 | | -0.280041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.088533 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.069985 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.090302 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.061787 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.104794 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.083301 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.103360 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.068708 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.103081 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.065207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.190506
Printed all double excitations greater than 0.060888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4190 %
Double Excitation Contribution : 8.5810 %
||T1||/||T2|| : 3.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.898983 |
| 3 1 | 2 2 | 7 | | 0.310738 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.085911 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.062513 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.087350 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.061273 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.094201 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.065665 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.089166 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.061279 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.114502 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.072239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.191227
Printed all double excitations greater than 0.058587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8261 %
Double Excitation Contribution : 8.1739 %
||T1||/||T2|| : 3.3517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.243845 |
| 1 3 | 2 1 | 14 | | 0.868639 |
| 1 3 | 3 1 | 15 | | -0.282189 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.088370 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.063424 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.077997 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.081200 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.060581 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.092879 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.065233 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.097278 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.067345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.191652
Printed all double excitations greater than 0.057180
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1532876946 4.1711703519
2 0.2340705557 6.3693838240
3 0.2415828336 6.5738033042
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.997453404168638
@@ 3 2 -106.916670543027976
@@ 3 3 -106.909158265127431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6126 %
Double Excitation Contribution (+/-): 1.0786 % / 2.3088 %
||T1||/||T2|| : 5.3405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.920469 |
| 1 3 | 2 1 | 14 | | -0.302339 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.045335 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.046283 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.049338 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.038705 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.052879 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.052519 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.047921 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.040105 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.042890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196583
Printed all double excitations greater than 0.036810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8941 %
Double Excitation Contribution (+/-): 0.9902 % / 2.1157 %
||T1||/||T2|| : 5.5854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.916233 |
| 3 1 | 2 2 | 7 | | 0.327643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.043654 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.044419 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.041628 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041617 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.044822 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.057027 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.036989 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.039982 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.041369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196870
Printed all double excitations greater than 0.035247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9909 %
Double Excitation Contribution (+/-): 0.9736 % / 2.0355 %
||T1||/||T2|| : 5.6774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.262231 |
| 1 3 | 2 1 | 14 | | 0.874544 |
| 1 3 | 3 1 | 15 | | -0.300602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | -0.044372 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.038906 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.040617 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.042997 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.045018 |
| 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | -0.039938 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.035634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034694
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 10
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 0.2189346226 5.9575141338
2 0.2206334614 6.0037418883
3 0.3161931975 8.6040545818
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.931806476098927
@@ 4 2 -106.930107637328774
@@ 4 3 -106.834547901246836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0103 %
Double Excitation Contribution : 8.9897 %
||T1||/||T2|| : 3.1818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.637196 |
| 2 3 | 2 1 | 11 | | 0.210314 |
| 3 2 | 1 1 | 5 | | 0.637176 |
| 3 2 | 2 1 | 6 | | 0.210307 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.074658 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.071654 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.067531 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.069724 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.067528 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063327 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.069726 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.063329 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.074660 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190799
Printed all double excitations greater than 0.059966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4555 %
Double Excitation Contribution : 8.5445 %
||T1||/||T2|| : 3.2716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.639495 |
| 2 3 | 2 1 | 11 | | -0.208722 |
| 3 2 | 1 1 | 5 | | 0.639533 |
| 3 2 | 2 1 | 6 | | 0.208734 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.066375 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.071387 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.066371 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.070070 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.066375 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063566 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.070066 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063563 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.066371 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.071383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191265
Printed all double excitations greater than 0.058462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0158 %
Double Excitation Contribution : 8.9842 %
||T1||/||T2|| : 3.1829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.209508 |
| 2 3 | 2 1 | 11 | | 0.637027 |
| 3 2 | 1 1 | 5 | | -0.209483 |
| 3 2 | 2 1 | 6 | | 0.636954 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | 0.070904 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.071647 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.064062 |
| 2 1 3 1 | 4 2 1 2 | 13 14 | 771 | -0.065113 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.064069 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | 0.070911 |
| 3 2 2 2 | 2 3 1 1 | 6 27 | 946 | -0.065121 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.071655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.190804
Printed all double excitations greater than 0.059947
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2183964457 5.9428695947
2 0.2201228972 5.9898487296
3 0.3160860191 8.6011381090
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.932344653025126
@@ 4 2 -106.930618201531516
@@ 4 3 -106.834655079655064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0223 %
Double Excitation Contribution (+/-): 0.8504 % / 2.1273 %
||T1||/||T2|| : 5.7081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.655116 |
| 2 3 | 2 1 | 11 | | 0.221475 |
| 3 2 | 1 1 | 5 | | 0.655133 |
| 3 2 | 2 1 | 6 | | 0.221481 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036395 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.035759 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.035758 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197000
Printed all double excitations greater than 0.034512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8508 %
Double Excitation Contribution (+/-): 0.8738 % / 2.2754 %
||T1||/||T2|| : 5.5456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.657830 |
| 2 3 | 2 1 | 11 | | 0.215371 |
| 3 2 | 1 1 | 5 | | -0.657794 |
| 3 2 | 2 1 | 6 | | -0.215360 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | -0.037795 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036981 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.036014 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.036015 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | 0.037797 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196826
Printed all double excitations greater than 0.035492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6441 %
Double Excitation Contribution (+/-): 1.0659 % / 2.2901 %
||T1||/||T2|| : 5.3664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.220520 |
| 2 3 | 2 1 | 11 | | 0.653607 |
| 3 2 | 1 1 | 5 | | -0.220584 |
| 3 2 | 2 1 | 6 | | 0.653806 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 12 1 1 | 2 12 | (+) 732 | 0.008454 |
| 4 1 1 1 | 2 12 1 1 | 2 12 | (-) 732 | -0.009025 |
| 4 1 1 1 | 1 1 1 2 | 1 13 | (+) 745 | -0.007690 |
| 4 1 1 1 | 1 1 1 2 | 1 13 | (-) 745 | 0.008733 |
| 4 1 1 1 | 1 2 1 2 | 1 14 | (+) 759 | -0.014451 |
| 4 1 1 1 | 1 2 1 2 | 1 14 | (-) 759 | 0.016673 |
| 4 1 1 1 | 2 2 2 2 | 4 14 | (+) 762 | 0.032174 |
| 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | -0.036310 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.036178 |
| 4 1 1 1 | 2 3 1 2 | 2 15 | (-) 774 | -0.024506 |
| 4 1 1 1 | 2 3 2 2 | 4 15 | (-) 776 | 0.030781 |
| 4 1 1 1 | 2 12 2 2 | 4 24 | (+) 902 | 0.008452 |
| 4 1 1 1 | 2 12 2 2 | 4 24 | (-) 902 | -0.009024 |
| 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | -0.013826 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.011646 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.013915 |
| 3 1 2 1 | 4 1 1 2 | 8 13 | (+) 752 | 0.012006 |
| 3 1 2 1 | 4 1 1 2 | 8 13 | (-) 752 | -0.014189 |
| 3 1 2 1 | 2 2 1 2 | 6 14 | (+) 764 | -0.009454 |
| 3 1 2 1 | 2 2 1 2 | 6 14 | (-) 764 | 0.009882 |
| 3 1 2 1 | 3 2 1 2 | 7 14 | (+) 765 | -0.010447 |
| 3 1 2 1 | 3 2 1 2 | 7 14 | (-) 765 | 0.011875 |
| 3 1 2 1 | 4 2 1 2 | 8 14 | (+) 766 | -0.022030 |
| 3 1 2 1 | 4 2 1 2 | 8 14 | (-) 766 | 0.023369 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | (-) 777 | 0.023141 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | (+) 778 | -0.028401 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | (-) 778 | 0.032288 |
| 3 1 2 1 | 3 3 1 2 | 7 15 | (+) 779 | 0.021205 |
| 3 1 2 1 | 3 3 1 2 | 7 15 | (-) 779 | -0.021990 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | (-) 907 | -0.012274 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (+) 728 | -0.012747 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.013068 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | (-) 740 | 0.009547 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | (-) 742 | -0.012274 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.034844 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (-) 743 | -0.009995 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (+) 744 | 0.012171 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.012133 |
| 2 1 3 1 | 2 1 1 2 | 11 13 | (+) 755 | 0.008947 |
| 2 1 3 1 | 2 1 1 2 | 11 13 | (-) 755 | -0.010245 |
| 2 1 3 1 | 4 2 1 2 | 13 14 | (-) 771 | 0.034345 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.025408 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (+) 898 | -0.012739 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.013060 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | (-) 908 | -0.009990 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.012128 |
| 2 1 3 1 | 3 12 1 2 | 12 24 | (-) 910 | 0.008731 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | -0.013827 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.011641 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.013910 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | (-) 915 | 0.009545 |
| 4 2 1 2 | 1 2 2 1 | 3 26 | (+) 929 | -0.014445 |
| 4 2 1 2 | 1 2 2 1 | 3 26 | (-) 929 | 0.016666 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.034831 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (-) 941 | 0.030771 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | (-) 942 | 0.023136 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | (-) 943 | 0.032277 |
| 4 2 1 2 | 2 3 2 1 | 4 27 | (-) 944 | -0.021984 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | (+) 932 | 0.032166 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | -0.036300 |
| 3 2 2 2 | 4 2 1 1 | 8 26 | (+) 934 | -0.009450 |
| 3 2 2 2 | 4 2 1 1 | 8 26 | (-) 934 | 0.009878 |
| 3 2 2 2 | 5 2 1 1 | 9 26 | (+) 935 | -0.010443 |
| 3 2 2 2 | 5 2 1 1 | 9 26 | (-) 935 | 0.011870 |
| 3 2 2 2 | 2 3 1 1 | 6 27 | (-) 946 | 0.034334 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.025402 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.036166 |
| 3 2 2 2 | 5 3 1 1 | 9 27 | (-) 949 | -0.024499 |
| 3 2 2 2 | 3 5 1 1 | 7 29 | (+) 975 | -0.012167 |
| 3 2 2 2 | 4 5 1 1 | 8 29 | (+) 976 | 0.028389 |
| 2 2 3 2 | 1 1 1 1 | 10 25 | (+) 922 | 0.012002 |
| 2 2 3 2 | 1 1 1 1 | 10 25 | (-) 922 | -0.014185 |
| 2 2 3 2 | 4 1 1 1 | 13 25 | (+) 925 | 0.008944 |
| 2 2 3 2 | 4 1 1 1 | 13 25 | (-) 925 | -0.010242 |
| 2 2 3 2 | 1 2 1 1 | 10 26 | (+) 936 | -0.022023 |
| 2 2 3 2 | 1 2 1 1 | 10 26 | (-) 936 | 0.023362 |
| 2 3 3 3 | 4 2 1 1 | 13 31 | (+) 1009 | 0.007689 |
| 2 3 3 3 | 5 2 1 1 | 14 31 | (+) 1010 | -0.021199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196615
Printed all double excitations greater than 0.007328
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -107.1507410987487390
Iter. 1: Coupled cluster CCSD energy : -107.1411524172764018
Iter. 2: Coupled cluster CCSD energy : -107.1436164062914855
Iter. 3: Coupled cluster CCSD energy : -107.1453026068485030
Iter. 4: Coupled cluster CCSD energy : -107.1451022337653995
Iter. 5: Coupled cluster CCSD energy : -107.1449811376940886
Iter. 6: Coupled cluster CCSD energy : -107.1449287117542610
Iter. 7: Coupled cluster CCSD energy : -107.1449065343326907
Iter. 8: Coupled cluster CCSD energy : -107.1449018454584916
Iter. 9: Coupled cluster CCSD energy : -107.1449034882787288
Iter. 10: Coupled cluster CCSD energy : -107.1449039985622989
Iter. 11: Coupled cluster CCSD energy : -107.1449045074590742
Iter. 12: Coupled cluster CCSD energy : -107.1449045018746489
CCSD energy converged to within 0.10D-07 is -107.144904501875
Final 2-norm of the CC vector function: 4.67922781D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9339065624
Total RSTAR energy: -107.1507410987
Total CCSD energy: -107.1449045019
+--------------------------------------------+
! 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: 1334
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 0.2099916805 5.7141642991
2 0.2518125954 6.8521692812
3 0.2706223591 7.3640089885
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.934912821368698
@@ 1 2 -106.893091906515508
@@ 1 3 -106.874282142803239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2548 %
Double Excitation Contribution : 4.7452 %
||T1||/||T2|| : 4.4804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.900163 |
| 1 1 | 2 2 | 14 | | -0.330828 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.083442 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069494 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.062684 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.051629 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.062684 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.051629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195197
Printed all double excitations greater than 0.043567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2736 %
Double Excitation Contribution : 4.7264 %
||T1||/||T2|| : 4.4897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.636373 |
| 2 2 | 2 1 | 26 | | -0.248392 |
| 3 3 | 1 1 | 30 | | 0.636373 |
| 3 3 | 2 1 | 31 | | 0.248392 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.044859 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.044859 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.049089 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.062392 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | -0.047962 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.049089 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.062392 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.047962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195216
Printed all double excitations greater than 0.043481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0261 %
Double Excitation Contribution : 4.9739 %
||T1||/||T2|| : 4.3709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.660001 |
| 3 3 | 1 1 | 30 | | 0.660001 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.044682 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.058895 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.048928 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.063189 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.045027 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.045027 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.044682 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.058895 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.048928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.194963
Printed all double excitations greater than 0.044605
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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 0.2053178201 5.5869820882
2 0.2440144683 6.6399714495
3 0.2490022484 6.7756958507
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.939586681762890
@@ 1 2 -106.900890033583735
@@ 1 3 -106.895902253463589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3965 %
Double Excitation Contribution (+/-): 0.4857 % / 1.1178 %
||T1||/||T2|| : 7.8336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.896723 |
| 1 1 | 2 2 | 14 | | -0.351580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.037062 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.034540 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.026770 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.031444 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025819 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.026770 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.031444 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5542 %
Double Excitation Contribution (+/-): 0.5565 % / 0.8893 %
||T1||/||T2|| : 8.2562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.628907 |
| 2 2 | 2 1 | 26 | | 0.268835 |
| 3 3 | 1 1 | 30 | | 0.628907 |
| 3 3 | 2 1 | 31 | | 0.268835 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.024281 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.026991 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.024281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4718 %
Double Excitation Contribution (+/-): 0.3541 % / 1.1741 %
||T1||/||T2|| : 8.0273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.641411 |
| 2 2 | 2 1 | 26 | | 0.260457 |
| 3 3 | 1 1 | 30 | | -0.641411 |
| 3 3 | 2 1 | 31 | | -0.260457 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.025328 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.031606 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.024911 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.024911 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.025328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024724
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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 0.1923762023 5.2348227540
2 0.2691622937 7.3242785900
3 0.2783899860 7.5753768697
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.952528299561621
@@ 2 2 -106.875742208125729
@@ 2 3 -106.866514515858910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0187 %
Double Excitation Contribution : 4.9813 %
||T1||/||T2|| : 4.3675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.899639 |
| 1 2 | 2 1 | 12 | | -0.331149 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.054741 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.050578 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.080470 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.067714 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.066039 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.063496 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.051952 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.053768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.194955
Printed all double excitations greater than 0.044637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1948 %
Double Excitation Contribution : 4.8052 %
||T1||/||T2|| : 4.4509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.893597 |
| 2 1 | 2 2 | 7 | | 0.366817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.049551 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.064101 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051545 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.061570 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.078304 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068134 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195136
Printed all double excitations greater than 0.043842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3092 %
Double Excitation Contribution : 4.6908 %
||T1||/||T2|| : 4.5076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.297927 |
| 1 2 | 2 1 | 12 | | 0.849325 |
| 1 2 | 3 1 | 13 | | -0.334455 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.055672 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.051539 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.050892 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.075558 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.065855 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.056569 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.050426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195253
Printed all double excitations greater than 0.043316
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.1901003427 5.1728934635
2 0.2666203175 7.2551078965
3 0.2732520392 7.4355662252
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.954804159179261
@@ 2 2 -106.878284184417780
@@ 2 3 -106.871652462659313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3604 %
Double Excitation Contribution (+/-): 0.4217 % / 1.2179 %
||T1||/||T2|| : 7.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.901771 |
| 1 2 | 2 1 | 12 | | -0.362025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.025893 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.039661 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.033857 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.032704 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.026699 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.032045 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | (-) 373 | -0.026120 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | 0.026967 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.026661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4521 %
Double Excitation Contribution (+/-): 0.3952 % / 1.1528 %
||T1||/||T2|| : 7.9751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.888835 |
| 2 1 | 2 2 | 7 | | 0.385252 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.030926 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025404 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.025917 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.030828 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.038097 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.034054 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4610 %
Double Excitation Contribution (+/-): 0.3914 % / 1.1476 %
||T1||/||T2|| : 7.9985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.328027 |
| 1 2 | 2 1 | 12 | | 0.831668 |
| 1 2 | 3 1 | 13 | | -0.347388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | -0.027656 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | 0.025367 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.034242 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.031648 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.028068 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | (-) 407 | -0.024849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024812
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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 0.1923762023 5.2348227540
2 0.2691622937 7.3242785900
3 0.2783899860 7.5753768697
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.952528299561621
@@ 3 2 -106.875742208125729
@@ 3 3 -106.866514515858910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0187 %
Double Excitation Contribution : 4.9813 %
||T1||/||T2|| : 4.3675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.899639 |
| 1 3 | 2 1 | 14 | | -0.331149 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.063496 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.051952 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.054741 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.050578 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.080470 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.067714 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.066039 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.053768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.194955
Printed all double excitations greater than 0.044637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1948 %
Double Excitation Contribution : 4.8052 %
||T1||/||T2|| : 4.4509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.893597 |
| 3 1 | 2 2 | 7 | | 0.366817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.061570 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050852 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.049551 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.064101 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051545 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.078304 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195136
Printed all double excitations greater than 0.043842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3092 %
Double Excitation Contribution : 4.6908 %
||T1||/||T2|| : 4.5076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.297927 |
| 1 3 | 2 1 | 14 | | 0.849325 |
| 1 3 | 3 1 | 15 | | -0.334455 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.055672 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.051539 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.056569 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.050426 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.050892 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.075558 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.065855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195253
Printed all double excitations greater than 0.043316
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.1901003427 5.1728934635
2 0.2666203175 7.2551078965
3 0.2732520392 7.4355662252
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.954804159179261
@@ 3 2 -106.878284184417780
@@ 3 3 -106.871652462659313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3604 %
Double Excitation Contribution (+/-): 0.4217 % / 1.2179 %
||T1||/||T2|| : 7.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.901771 |
| 1 3 | 2 1 | 14 | | -0.362025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.032045 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | (-) 436 | -0.026120 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.025893 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.039661 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.033857 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.032704 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | 0.026967 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.026661 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.026699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4521 %
Double Excitation Contribution (+/-): 0.3952 % / 1.1528 %
||T1||/||T2|| : 7.9751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.888835 |
| 3 1 | 2 2 | 7 | | 0.385252 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.030828 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025364 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.030926 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025404 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.038097 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.034054 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.025917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4610 %
Double Excitation Contribution (+/-): 0.3914 % / 1.1476 %
||T1||/||T2|| : 7.9985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.328027 |
| 1 3 | 2 1 | 14 | | 0.831668 |
| 1 3 | 3 1 | 15 | | -0.347388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | -0.027656 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | 0.025367 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.028068 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | (-) 470 | -0.024849 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.034242 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.031648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024812
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
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 0.2518120910 6.8521555558
2 0.2530466025 6.8857483239
3 0.3537606750 9.6263176446
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.893092410914861
@@ 4 2 -106.891857899364439
@@ 4 3 -106.791143826919694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9230 %
Double Excitation Contribution : 5.0770 %
||T1||/||T2|| : 4.3239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.635204 |
| 2 3 | 2 1 | 11 | | 0.247928 |
| 3 2 | 1 1 | 5 | | 0.635204 |
| 3 2 | 2 1 | 6 | | 0.247928 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.056384 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.047486 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.045942 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.045942 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.056384 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.047486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194857
Printed all double excitations greater than 0.045065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1924 %
Double Excitation Contribution : 4.8076 %
||T1||/||T2|| : 4.4498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.636494 |
| 2 3 | 2 1 | 11 | | -0.247544 |
| 3 2 | 1 1 | 5 | | 0.636495 |
| 3 2 | 2 1 | 6 | | 0.247544 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.055522 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.044920 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.047311 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.045713 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.044920 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.045713 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.055522 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | -0.047311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195133
Printed all double excitations greater than 0.043852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0787 %
Double Excitation Contribution : 4.9213 %
||T1||/||T2|| : 4.3954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.261497 |
| 2 3 | 2 1 | 11 | | 0.631320 |
| 3 2 | 1 1 | 5 | | -0.261487 |
| 3 2 | 2 1 | 6 | | 0.631295 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | 0.046302 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.056376 |
| 4 1 1 1 | 2 3 1 2 | 2 15 | 774 | 0.046799 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.046244 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.046246 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | 0.046304 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.056379 |
| 3 2 2 2 | 5 3 1 1 | 9 27 | 949 | 0.046801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195017
Printed all double excitations greater than 0.044368
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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 0.2489975934 6.7755691815
2 0.2525665944 6.8726866384
3 0.3528766335 9.6022616523
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.895906908471062
@@ 4 2 -106.892337907489193
@@ 4 3 -106.792027868396787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4717 %
Double Excitation Contribution (+/-): 0.3541 % / 1.1742 %
||T1||/||T2|| : 8.0271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.641405 |
| 2 3 | 2 1 | 11 | | 0.260467 |
| 3 2 | 1 1 | 5 | | 0.641405 |
| 3 2 | 2 1 | 6 | | 0.260467 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.027842 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.027842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3957 %
Double Excitation Contribution (+/-): 0.3628 % / 1.2415 %
||T1||/||T2|| : 7.8315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.646665 |
| 2 3 | 2 1 | 11 | | 0.252249 |
| 3 2 | 1 1 | 5 | | -0.646665 |
| 3 2 | 2 1 | 6 | | -0.252249 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.028559 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.028559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3509 %
Double Excitation Contribution (+/-): 0.4214 % / 1.2277 %
||T1||/||T2|| : 7.7227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.276551 |
| 2 3 | 2 1 | 11 | | 0.636144 |
| 3 2 | 1 1 | 5 | | -0.276555 |
| 3 2 | 2 1 | 6 | | 0.636153 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.027755 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.027754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025683
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -107.1449045018746489
Iter. 1: Coupled cluster CC3 energy : -107.1494711591491722
Iter. 2: Coupled cluster CC3 energy : -107.1488534412988258
Iter. 3: Coupled cluster CC3 energy : -107.1490356603831628
Iter. 4: Coupled cluster CC3 energy : -107.1491156233580426
Iter. 5: Coupled cluster CC3 energy : -107.1491399664398898
Iter. 6: Coupled cluster CC3 energy : -107.1491386004608728
Iter. 7: Coupled cluster CC3 energy : -107.1491379599146114
Iter. 8: Coupled cluster CC3 energy : -107.1491379929200747
Iter. 9: Coupled cluster CC3 energy : -107.1491379168078879
Iter. 10: Coupled cluster CC3 energy : -107.1491380167012437
Iter. 11: Coupled cluster CC3 energy : -107.1491380333112744
Iter. 12: Coupled cluster CC3 energy : -107.1491380154851498
Iter. 13: Coupled cluster CC3 energy : -107.1491380144741328
CC3 energy converged to within 0.10D-07 is -107.149138014474
Final 2-norm of the CC vector function: 2.15557186D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9339065624
Total RSTAR energy: -107.1449045019
Total CC3 energy: -107.1491380145
+--------------------------------------------+
! 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: 1334
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= 0.270622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2046749949 5.5694899251
2 0.2505762653 6.8185270291
3 0.2627618621 7.1501139841
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.944463019547698
@@ 1 2 -106.898561749170256
@@ 1 3 -106.886376152420056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4956 %
Double Excitation Contribution : 10.5044 %
||T1||/||T2|| : 2.9189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.876653 |
| 1 1 | 2 2 | 14 | | -0.310594 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.131448 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.068318 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.094514 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.079132 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.102255 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.094514 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.079132 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.102255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.189204
Printed all double excitations greater than 0.064821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2123 %
Double Excitation Contribution : 8.7877 %
||T1||/||T2|| : 3.2217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.620848 |
| 2 2 | 2 1 | 26 | | -0.247878 |
| 3 3 | 1 1 | 30 | | 0.620848 |
| 3 3 | 2 1 | 31 | | 0.247878 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.073445 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.073445 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.065573 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.080627 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.085581 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.062388 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062388 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.065573 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.080627 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.085581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.191010
Printed all double excitations greater than 0.059288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3044 %
Double Excitation Contribution : 11.6956 %
||T1||/||T2|| : 2.7478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.631630 |
| 2 2 | 2 1 | 26 | | 0.190199 |
| 3 3 | 1 1 | 30 | | 0.631630 |
| 3 3 | 2 1 | 31 | | 0.190199 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | 0.072817 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.072817 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.070109 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.080230 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084439 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.133368 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074492 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.072798 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074492 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.072798 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.070109 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.080230 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.187941
Printed all double excitations greater than 0.068398
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= 0.262762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204736 5.571148
2 0.250606 6.819341
3 0.262842 7.152287
Converged root to diff. -0.000080 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.886296305926777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5492 %
Double Excitation Contribution : 10.4508 %
||T1||/||T2|| : 2.9272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.876910 |
| 1 1 | 2 2 | 14 | | -0.310676 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.131129 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.068352 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.094053 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.078826 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.102008 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.094053 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.078826 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.102008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.189261
Printed all double excitations greater than 0.064655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2422 %
Double Excitation Contribution : 8.7578 %
||T1||/||T2|| : 3.2278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.620932 |
| 2 2 | 2 1 | 26 | | -0.247955 |
| 3 3 | 1 1 | 30 | | 0.620932 |
| 3 3 | 2 1 | 31 | | 0.247955 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.073267 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.073267 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.065376 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.080424 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.085459 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.062251 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062251 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.065376 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.080424 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.085459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.191042
Printed all double excitations greater than 0.059187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3675 %
Double Excitation Contribution : 11.6325 %
||T1||/||T2|| : 2.7562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.631856 |
| 2 2 | 2 1 | 26 | | 0.190243 |
| 3 3 | 1 1 | 30 | | 0.631856 |
| 3 3 | 2 1 | 31 | | 0.190243 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | 0.072589 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.072589 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.069859 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.079975 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084286 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.132766 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074194 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.072625 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074194 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.072625 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.069859 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.079975 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.188008
Printed all double excitations greater than 0.068213
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= 0.250606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204839 5.573954
2 0.250651 6.820551
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.898487372966272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6294 %
Double Excitation Contribution : 10.3706 %
||T1||/||T2|| : 2.9398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.877288 |
| 1 1 | 2 2 | 14 | | -0.310882 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.130655 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.068413 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.093370 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.078351 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.101626 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.093370 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.078351 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.101626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.189346
Printed all double excitations greater than 0.064407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2873 %
Double Excitation Contribution : 8.7127 %
||T1||/||T2|| : 3.2369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.621084 |
| 2 2 | 2 1 | 26 | | -0.248020 |
| 3 3 | 1 1 | 30 | | 0.621084 |
| 3 3 | 2 1 | 31 | | 0.248020 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.072992 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.072992 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.065080 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.080121 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.085274 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.062054 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062054 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.065080 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.080121 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.085274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.191089
Printed all double excitations greater than 0.059034
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205187 5.583434
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.205187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205186 5.583392
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.943952125237217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9151 %
Double Excitation Contribution : 10.0849 %
||T1||/||T2|| : 2.9859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.878384 |
| 1 1 | 2 2 | 14 | | -0.312149 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.128906 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.068576 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.090878 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.076643 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.100233 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.090878 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.076643 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.100233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.189647
Printed all double excitations greater than 0.063514
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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= 0.249002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2020143050 5.4970888700
2 0.2448891744 6.6637734133
3 0.2490150228 6.7760434599
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.947123709447823
@@ 1 2 -106.904248840080072
@@ 1 3 -106.900122991659529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0136 %
Double Excitation Contribution (+/-): 1.5189 % / 2.4675 %
||T1||/||T2|| : 4.9077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.894235 |
| 1 1 | 2 2 | 14 | | -0.335669 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.059252 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.046265 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.046723 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047347 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051549 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.046265 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.046723 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047347 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195973
Printed all double excitations greater than 0.039932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9737 %
Double Excitation Contribution (+/-): 1.4797 % / 1.5466 %
||T1||/||T2|| : 5.6607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.626195 |
| 2 2 | 2 1 | 26 | | 0.268867 |
| 3 3 | 1 1 | 30 | | 0.626195 |
| 3 3 | 2 1 | 31 | | 0.268867 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.035754 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | -0.035754 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034906 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.058399 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035329 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035329 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196950
Printed all double excitations greater than 0.034793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8238 %
Double Excitation Contribution (+/-): 0.7803 % / 2.3959 %
||T1||/||T2|| : 5.5212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.635410 |
| 2 2 | 2 1 | 26 | | 0.260790 |
| 3 3 | 1 1 | 30 | | -0.635410 |
| 3 3 | 2 1 | 31 | | -0.260790 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.037276 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.037276 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.036278 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.062403 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | -0.037814 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.037803 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | -0.037814 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.037803 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.036278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.035644
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= 0.249015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202014 5.497092
2 0.244889 6.663776
3 0.249015 6.776046
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 -106.900122887182675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0136 %
Double Excitation Contribution (+/-): 1.5189 % / 2.4675 %
||T1||/||T2|| : 4.9077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.894235 |
| 1 1 | 2 2 | 14 | | -0.335669 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.059252 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.046265 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.046723 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047347 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051549 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.046265 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.046723 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047347 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195973
Printed all double excitations greater than 0.039932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9737 %
Double Excitation Contribution (+/-): 1.4797 % / 1.5466 %
||T1||/||T2|| : 5.6607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.626195 |
| 2 2 | 2 1 | 26 | | 0.268867 |
| 3 3 | 1 1 | 30 | | 0.626195 |
| 3 3 | 2 1 | 31 | | 0.268867 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.035754 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | -0.035754 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034906 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.058399 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035329 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035329 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196950
Printed all double excitations greater than 0.034793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8238 %
Double Excitation Contribution (+/-): 0.7803 % / 2.3959 %
||T1||/||T2|| : 5.5212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.635410 |
| 2 2 | 2 1 | 26 | | 0.260790 |
| 3 3 | 1 1 | 30 | | -0.635410 |
| 3 3 | 2 1 | 31 | | -0.260790 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.037276 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.037276 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.036278 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.062403 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | -0.037814 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.037803 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | -0.037814 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.037803 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.036278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.035644
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= 0.244889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202050 5.498050
2 0.244904 6.664169
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.904234288027510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0251 %
Double Excitation Contribution (+/-): 1.5140 % / 2.4609 %
||T1||/||T2|| : 4.9151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.894295 |
| 1 1 | 2 2 | 14 | | -0.335667 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.059162 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.046155 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.046612 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047284 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051486 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.046155 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.046612 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047284 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195985
Printed all double excitations greater than 0.039874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9801 %
Double Excitation Contribution (+/-): 1.4759 % / 1.5440 %
||T1||/||T2|| : 5.6669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.626223 |
| 2 2 | 2 1 | 26 | | 0.268854 |
| 3 3 | 1 1 | 30 | | 0.626223 |
| 3 3 | 2 1 | 31 | | 0.268854 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.035708 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | -0.035708 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034870 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.058284 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035273 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035273 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196957
Printed all double excitations greater than 0.034756
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202289 5.504560
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202291 5.504620
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.946846928220907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1447 %
Double Excitation Contribution (+/-): 1.4570 % / 2.3983 %
||T1||/||T2|| : 4.9939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.894570 |
| 1 1 | 2 2 | 14 | | -0.336380 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.058392 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.044864 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.045486 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.046560 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.050815 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.044864 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.045486 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.046560 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.050815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196107
Printed all double excitations greater than 0.039270
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.278390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1882595131 5.1228019415
2 0.2672458037 7.2721282431
3 0.2782427744 7.5713710371
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.960878501397417
@@ 2 2 -106.881892210768825
@@ 2 3 -106.870895240099912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4016 %
Double Excitation Contribution : 10.5984 %
||T1||/||T2|| : 2.9044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.874219 |
| 1 2 | 2 1 | 12 | | -0.314051 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.099611 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.086099 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116936 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.066486 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.094637 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.112922 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.079967 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.102493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189105
Printed all double excitations greater than 0.065111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4750 %
Double Excitation Contribution : 9.5250 %
||T1||/||T2|| : 3.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.868410 |
| 2 1 | 2 2 | 7 | | 0.364757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.090907 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.073927 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.097085 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.087353 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.071906 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.095149 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.116499 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.067502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.190237
Printed all double excitations greater than 0.061725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7221 %
Double Excitation Contribution : 9.2779 %
||T1||/||T2|| : 3.1270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.277661 |
| 1 2 | 2 1 | 12 | | 0.832468 |
| 1 2 | 3 1 | 13 | | -0.323224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.091716 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.089144 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.072938 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.105074 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.065160 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.080401 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.065108 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.086825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.190496
Printed all double excitations greater than 0.060919
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= 0.278243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188260 5.122829
2 0.267246 7.272144
3 0.278243 7.571382
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 -106.870894843015492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4016 %
Double Excitation Contribution : 10.5984 %
||T1||/||T2|| : 2.9044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.874218 |
| 1 2 | 2 1 | 12 | | -0.314053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.099611 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.086099 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116936 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.066486 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.094637 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.112922 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.079967 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.102493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189105
Printed all double excitations greater than 0.065111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4750 %
Double Excitation Contribution : 9.5250 %
||T1||/||T2|| : 3.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.868410 |
| 2 1 | 2 2 | 7 | | 0.364757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.090907 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.073927 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.097085 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.087353 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.071906 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.095149 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.116499 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.067502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.190237
Printed all double excitations greater than 0.061725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7221 %
Double Excitation Contribution : 9.2779 %
||T1||/||T2|| : 3.1270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.277662 |
| 1 2 | 2 1 | 12 | | 0.832467 |
| 1 2 | 3 1 | 13 | | -0.323225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.091716 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.089144 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.072938 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.105074 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.065159 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.080401 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.065108 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.086825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.190496
Printed all double excitations greater than 0.060919
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= 0.267246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188334 5.124825
2 0.267292 7.273393
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.881845743738722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4699 %
Double Excitation Contribution : 10.5301 %
||T1||/||T2|| : 2.9149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.874561 |
| 1 2 | 2 1 | 12 | | -0.314165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.099119 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.085750 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116634 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.066532 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.094037 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.112477 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.079552 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.102162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.189177
Printed all double excitations greater than 0.064900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5274 %
Double Excitation Contribution : 9.4726 %
||T1||/||T2|| : 3.0914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.868667 |
| 2 1 | 2 2 | 7 | | 0.364854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.090469 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.073602 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096820 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.086866 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.071565 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.094879 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.116175 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.067526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190292
Printed all double excitations greater than 0.061555
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188835 5.138457
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188832 5.138391
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.960305616840088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9114 %
Double Excitation Contribution : 10.0886 %
||T1||/||T2|| : 2.9853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.876512 |
| 1 2 | 2 1 | 12 | | -0.315595 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.095908 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.083492 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.114650 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.066775 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.090048 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.109538 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.076763 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.099878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.189643
Printed all double excitations greater than 0.063525
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.273252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1870483575 5.0898447231
2 0.2657251436 7.2307489755
3 0.2737082372 7.4479800041
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.962089656925329
@@ 2 2 -106.883412870919614
@@ 2 3 -106.875429777265296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0744 %
Double Excitation Contribution (+/-): 1.1871 % / 2.7385 %
||T1||/||T2|| : 4.9471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.896661 |
| 1 2 | 2 1 | 12 | | -0.344374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.049938 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.043133 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.059144 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.045996 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.048379 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.057366 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.040957 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.047370 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.052489 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.050529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196035
Printed all double excitations greater than 0.039626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6078 %
Double Excitation Contribution (+/-): 0.9965 % / 2.3956 %
||T1||/||T2|| : 5.3366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.884186 |
| 2 1 | 2 2 | 7 | | 0.386492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.042417 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040451 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048269 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.042298 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.044213 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043840 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048333 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.058685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6240 %
Double Excitation Contribution (+/-): 1.0256 % / 2.3504 %
||T1||/||T2|| : 5.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.304917 |
| 1 2 | 2 1 | 12 | | 0.834452 |
| 1 2 | 3 1 | 13 | | -0.341664 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | -0.046217 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.041590 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.049344 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.040348 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.043743 |
| 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | -0.040164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036748
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= 0.273708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187053 5.089962
2 0.265729 7.230855
3 0.273712 7.448090
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.875425734074511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0744 %
Double Excitation Contribution (+/-): 1.1871 % / 2.7385 %
||T1||/||T2|| : 4.9471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.896660 |
| 1 2 | 2 1 | 12 | | -0.344375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.049938 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.043133 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.059144 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.045996 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.048379 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.057366 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.040957 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.047370 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.052489 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.050529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196035
Printed all double excitations greater than 0.039626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6078 %
Double Excitation Contribution (+/-): 0.9965 % / 2.3956 %
||T1||/||T2|| : 5.3366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.884186 |
| 2 1 | 2 2 | 7 | | 0.386492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.042417 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040451 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048269 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.042298 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.044213 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043840 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048333 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.058685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6240 %
Double Excitation Contribution (+/-): 1.0256 % / 2.3504 %
||T1||/||T2|| : 5.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.304920 |
| 1 2 | 2 1 | 12 | | 0.834451 |
| 1 2 | 3 1 | 13 | | -0.341664 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | -0.046217 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.041590 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.049344 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.040348 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.043743 |
| 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | -0.040164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036748
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= 0.265729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187093 5.091060
2 0.265753 7.231495
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.883385460555203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0949 %
Double Excitation Contribution (+/-): 1.1798 % / 2.7253 %
||T1||/||T2|| : 4.9606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.896752 |
| 1 2 | 2 1 | 12 | | -0.344423 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.049751 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.042997 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.059034 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.045759 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.048164 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.057204 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.040807 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.047243 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.052366 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.050362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196056
Printed all double excitations greater than 0.039523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6229 %
Double Excitation Contribution (+/-): 0.9914 % / 2.3857 %
||T1||/||T2|| : 5.3489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.884297 |
| 2 1 | 2 2 | 7 | | 0.386419 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.042244 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040352 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048177 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.042114 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.044044 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043740 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048237 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.058568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196594
Printed all double excitations greater than 0.036754
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187535 5.103084
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187539 5.103192
Converged root to diff. -0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.961599171080735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2912 %
Double Excitation Contribution (+/-): 1.1097 % / 2.5991 %
||T1||/||T2|| : 5.0954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.897304 |
| 1 2 | 2 1 | 12 | | -0.345620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.047934 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.041686 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.057937 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.043441 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.046121 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.055596 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.039374 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.045943 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051154 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.048765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196256
Printed all double excitations greater than 0.038516
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.278390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1882595131 5.1228019415
2 0.2672458037 7.2721282431
3 0.2782427744 7.5713710371
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.960878501397417
@@ 3 2 -106.881892210768825
@@ 3 3 -106.870895240099912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4016 %
Double Excitation Contribution : 10.5984 %
||T1||/||T2|| : 2.9044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.874219 |
| 1 3 | 2 1 | 14 | | -0.314051 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.094637 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.079967 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.102493 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.099611 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.086099 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116936 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.066486 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.112922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189105
Printed all double excitations greater than 0.065111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4750 %
Double Excitation Contribution : 9.5250 %
||T1||/||T2|| : 3.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.868410 |
| 3 1 | 2 2 | 7 | | 0.364757 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.087353 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.071906 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.095149 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.090907 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.073927 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.097085 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.116499 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.067502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.190237
Printed all double excitations greater than 0.061725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7221 %
Double Excitation Contribution : 9.2779 %
||T1||/||T2|| : 3.1270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.277661 |
| 1 3 | 2 1 | 14 | | 0.832468 |
| 1 3 | 3 1 | 15 | | -0.323224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.091716 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.080401 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.065108 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.086825 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.089144 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.072938 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.105074 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.065160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.190496
Printed all double excitations greater than 0.060919
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= 0.278243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188260 5.122829
2 0.267246 7.272144
3 0.278243 7.571382
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 -106.870894843015492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4016 %
Double Excitation Contribution : 10.5984 %
||T1||/||T2|| : 2.9044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.874218 |
| 1 3 | 2 1 | 14 | | -0.314053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.094637 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.079967 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.102493 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.099611 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.086099 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116936 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.066486 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.112922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189105
Printed all double excitations greater than 0.065111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4750 %
Double Excitation Contribution : 9.5250 %
||T1||/||T2|| : 3.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.868410 |
| 3 1 | 2 2 | 7 | | 0.364757 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.087353 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.071906 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.095149 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.090907 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.073927 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.097085 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.116499 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.067502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.190237
Printed all double excitations greater than 0.061725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7221 %
Double Excitation Contribution : 9.2779 %
||T1||/||T2|| : 3.1270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.277662 |
| 1 3 | 2 1 | 14 | | 0.832467 |
| 1 3 | 3 1 | 15 | | -0.323225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.091716 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.080401 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.065108 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.086825 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.089144 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.072938 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.105074 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.065159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.190496
Printed all double excitations greater than 0.060919
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= 0.267246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188334 5.124825
2 0.267292 7.273393
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.881845743738722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4699 %
Double Excitation Contribution : 10.5301 %
||T1||/||T2|| : 2.9149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.874561 |
| 1 3 | 2 1 | 14 | | -0.314165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.094037 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.079552 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.102162 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.099119 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.085750 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116634 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.066532 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.112477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.189177
Printed all double excitations greater than 0.064900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5274 %
Double Excitation Contribution : 9.4726 %
||T1||/||T2|| : 3.0914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.868667 |
| 3 1 | 2 2 | 7 | | 0.364854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.086866 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.071565 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.094879 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.090469 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.073602 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096820 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.116175 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.067526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190292
Printed all double excitations greater than 0.061555
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188835 5.138457
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188832 5.138391
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.960305616840088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9114 %
Double Excitation Contribution : 10.0886 %
||T1||/||T2|| : 2.9853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.876512 |
| 1 3 | 2 1 | 14 | | -0.315595 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.090048 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.076763 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.099878 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.095908 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.083492 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.114650 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.066775 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.109538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.189643
Printed all double excitations greater than 0.063525
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.273252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1870483575 5.0898447231
2 0.2657251436 7.2307489755
3 0.2737082372 7.4479800041
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.962089656925329
@@ 3 2 -106.883412870919614
@@ 3 3 -106.875429777265296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0744 %
Double Excitation Contribution (+/-): 1.1871 % / 2.7385 %
||T1||/||T2|| : 4.9471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.896661 |
| 1 3 | 2 1 | 14 | | -0.344374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.048379 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.040957 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.052489 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.049938 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.043133 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.059144 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.057366 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.050529 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.045996 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.047370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196035
Printed all double excitations greater than 0.039626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6078 %
Double Excitation Contribution (+/-): 0.9965 % / 2.3956 %
||T1||/||T2|| : 5.3366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.884186 |
| 3 1 | 2 2 | 7 | | 0.386492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.044213 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048333 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.042417 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040451 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048269 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.058685 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.042298 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6240 %
Double Excitation Contribution (+/-): 1.0256 % / 2.3504 %
||T1||/||T2|| : 5.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.304917 |
| 1 3 | 2 1 | 14 | | 0.834452 |
| 1 3 | 3 1 | 15 | | -0.341664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | -0.046217 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.040348 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.043743 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.041590 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.049344 |
| 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | -0.040164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036748
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= 0.273708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187053 5.089962
2 0.265729 7.230855
3 0.273712 7.448090
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.875425734074511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0744 %
Double Excitation Contribution (+/-): 1.1871 % / 2.7385 %
||T1||/||T2|| : 4.9471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.896660 |
| 1 3 | 2 1 | 14 | | -0.344375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.048379 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.040957 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.052489 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.049938 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.043133 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.059144 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.057366 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.050529 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.045996 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.047370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196035
Printed all double excitations greater than 0.039626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6078 %
Double Excitation Contribution (+/-): 0.9965 % / 2.3956 %
||T1||/||T2|| : 5.3366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.884186 |
| 3 1 | 2 2 | 7 | | 0.386492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.044213 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048333 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.042417 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040451 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048269 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.058685 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.042298 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6240 %
Double Excitation Contribution (+/-): 1.0256 % / 2.3504 %
||T1||/||T2|| : 5.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.304920 |
| 1 3 | 2 1 | 14 | | 0.834451 |
| 1 3 | 3 1 | 15 | | -0.341664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | -0.046217 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.040348 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.043743 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.041590 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.049344 |
| 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | -0.040164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036748
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= 0.265729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187093 5.091060
2 0.265753 7.231495
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.883385460555203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0949 %
Double Excitation Contribution (+/-): 1.1798 % / 2.7253 %
||T1||/||T2|| : 4.9606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.896752 |
| 1 3 | 2 1 | 14 | | -0.344423 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.048164 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.040807 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.052366 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.049751 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.042997 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.059034 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.057204 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.050362 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.045759 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.047243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196056
Printed all double excitations greater than 0.039523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6229 %
Double Excitation Contribution (+/-): 0.9914 % / 2.3857 %
||T1||/||T2|| : 5.3489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.884297 |
| 3 1 | 2 2 | 7 | | 0.386419 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.044044 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048237 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.042244 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040352 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048177 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.058568 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.042114 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196594
Printed all double excitations greater than 0.036754
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187535 5.103084
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187539 5.103192
Converged root to diff. -0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.961599171080735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2912 %
Double Excitation Contribution (+/-): 1.1097 % / 2.5991 %
||T1||/||T2|| : 5.0954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.897304 |
| 1 3 | 2 1 | 14 | | -0.345620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.046121 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.039374 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051154 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.047934 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.041686 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.057937 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.055596 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.048765 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.043441 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.045943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196256
Printed all double excitations greater than 0.038516
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
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= 0.353761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2502307218 6.8091243123
2 0.2517643248 6.8508557725
3 0.3510932676 9.5537337984
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.898907292664134
@@ 4 2 -106.897373689674353
@@ 4 3 -106.798044746867902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9203 %
Double Excitation Contribution : 10.0797 %
||T1||/||T2|| : 2.9868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.616317 |
| 2 3 | 2 1 | 11 | | 0.246438 |
| 3 2 | 1 1 | 5 | | 0.616317 |
| 3 2 | 2 1 | 6 | | 0.246438 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.068374 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079584 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.066518 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.075105 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.066518 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070385 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.075105 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070385 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.068374 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.189653
Printed all double excitations greater than 0.063497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1158 %
Double Excitation Contribution : 9.8842 %
||T1||/||T2|| : 3.0195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.617823 |
| 2 3 | 2 1 | 11 | | -0.245093 |
| 3 2 | 1 1 | 5 | | 0.617824 |
| 3 2 | 2 1 | 6 | | 0.245094 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.066670 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079108 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.066670 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.075135 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.066670 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070542 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.075135 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.070542 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.066670 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.079108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.189859
Printed all double excitations greater than 0.062878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9887 %
Double Excitation Contribution : 10.0113 %
||T1||/||T2|| : 2.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.255471 |
| 2 3 | 2 1 | 11 | | 0.613982 |
| 3 2 | 1 1 | 5 | | -0.255461 |
| 3 2 | 2 1 | 6 | | 0.613957 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | 0.075438 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078946 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.070046 |
| 2 1 3 1 | 4 2 1 2 | 13 14 | 771 | -0.064332 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.070049 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | 0.075441 |
| 3 2 2 2 | 2 3 1 1 | 6 27 | 946 | -0.064334 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.189725
Printed all double excitations greater than 0.063281
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= 0.351093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250246 6.809543
2 0.251782 6.851331
3 0.351113 9.554266
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.798025194608385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9337 %
Double Excitation Contribution : 10.0663 %
||T1||/||T2|| : 2.9890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.616367 |
| 2 3 | 2 1 | 11 | | 0.246452 |
| 3 2 | 1 1 | 5 | | 0.616367 |
| 3 2 | 2 1 | 6 | | 0.246452 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.068300 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079539 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.066441 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.075044 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.066441 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070341 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.075044 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070341 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.068300 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.189667
Printed all double excitations greater than 0.063455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1297 %
Double Excitation Contribution : 9.8703 %
||T1||/||T2|| : 3.0218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.617872 |
| 2 3 | 2 1 | 11 | | -0.245122 |
| 3 2 | 1 1 | 5 | | 0.617872 |
| 3 2 | 2 1 | 6 | | 0.245122 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.066594 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079062 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.066594 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.075067 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.066594 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070499 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.075067 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.070499 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.066594 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.079062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.189873
Printed all double excitations greater than 0.062834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0027 %
Double Excitation Contribution : 9.9973 %
||T1||/||T2|| : 3.0005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.255507 |
| 2 3 | 2 1 | 11 | | 0.614024 |
| 3 2 | 1 1 | 5 | | -0.255497 |
| 3 2 | 2 1 | 6 | | 0.614000 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | 0.075379 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078907 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.070005 |
| 2 1 3 1 | 4 2 1 2 | 13 14 | 771 | -0.064264 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.070008 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | 0.075382 |
| 3 2 2 2 | 2 3 1 1 | 6 27 | 946 | -0.064267 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.189740
Printed all double excitations greater than 0.063237
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= 0.251782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250652 6.820577
2 0.252161 6.861638
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= 0.252161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250650 6.820536
2 0.252157 6.861531
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.896981392658205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3998 %
Double Excitation Contribution : 9.6002 %
||T1||/||T2|| : 3.0686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.618070 |
| 2 3 | 2 1 | 11 | | 0.246790 |
| 3 2 | 1 1 | 5 | | 0.618070 |
| 3 2 | 2 1 | 6 | | 0.246790 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.065896 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078009 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.063712 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.072664 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.063712 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068647 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.072664 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068647 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.065896 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.190158
Printed all double excitations greater than 0.061968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6092 %
Double Excitation Contribution : 9.3908 %
||T1||/||T2|| : 3.1062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.619572 |
| 2 3 | 2 1 | 11 | | -0.245561 |
| 3 2 | 1 1 | 5 | | 0.619572 |
| 3 2 | 2 1 | 6 | | 0.245561 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.063786 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.077511 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.063786 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.072716 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.063786 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068783 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.072716 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.068783 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.063786 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.190378
Printed all double excitations greater than 0.061289
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250653 6.820618
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.898484899710439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4044 %
Double Excitation Contribution : 9.5956 %
||T1||/||T2|| : 3.0694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.618076 |
| 2 3 | 2 1 | 11 | | 0.246811 |
| 3 2 | 1 1 | 5 | | 0.618076 |
| 3 2 | 2 1 | 6 | | 0.246811 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.065848 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.077993 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.063677 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.072638 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.063677 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068630 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.072638 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068631 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.065848 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.190162
Printed all double excitations greater than 0.061954
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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= 0.352877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2486872964 6.7671255704
2 0.2515245752 6.8443318552
3 0.3506040330 9.5404210472
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.900450718077096
@@ 4 2 -106.897613439230781
@@ 4 3 -106.798533981485548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6268 %
Double Excitation Contribution (+/-): 0.8330 % / 2.5402 %
||T1||/||T2|| : 5.3521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.634860 |
| 2 3 | 2 1 | 11 | | 0.260419 |
| 3 2 | 1 1 | 5 | | 0.634860 |
| 3 2 | 2 1 | 6 | | 0.260418 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040527 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.038579 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.038579 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196598
Printed all double excitations greater than 0.036733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5159 %
Double Excitation Contribution (+/-): 0.8642 % / 2.6199 %
||T1||/||T2|| : 5.2632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.639212 |
| 2 3 | 2 1 | 11 | | 0.253653 |
| 3 2 | 1 1 | 5 | | -0.639212 |
| 3 2 | 2 1 | 6 | | -0.253653 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.041282 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.038986 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.038986 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.041282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196485
Printed all double excitations greater than 0.037332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1984 %
Double Excitation Contribution (+/-): 1.1718 % / 2.6298 %
||T1||/||T2|| : 5.0304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.270391 |
| 2 3 | 2 1 | 11 | | 0.630902 |
| 3 2 | 1 1 | 5 | | -0.270394 |
| 3 2 | 2 1 | 6 | | 0.630910 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | -0.039023 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.040035 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.041592 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.041592 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | -0.039023 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.040034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196162
Printed all double excitations greater than 0.038995
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= 0.350604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248700 6.767478
2 0.251529 6.844456
3 0.350623 9.540945
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.798514710355306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6314 %
Double Excitation Contribution (+/-): 0.8318 % / 2.5368 %
||T1||/||T2|| : 5.3559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.634874 |
| 2 3 | 2 1 | 11 | | 0.260435 |
| 3 2 | 1 1 | 5 | | 0.634874 |
| 3 2 | 2 1 | 6 | | 0.260435 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040505 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.038548 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.038548 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196603
Printed all double excitations greater than 0.036708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5203 %
Double Excitation Contribution (+/-): 0.8629 % / 2.6168 %
||T1||/||T2|| : 5.2667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.639223 |
| 2 3 | 2 1 | 11 | | 0.253677 |
| 3 2 | 1 1 | 5 | | -0.639224 |
| 3 2 | 2 1 | 6 | | -0.253677 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.041257 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.038952 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.038952 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.041257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196489
Printed all double excitations greater than 0.037308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2039 %
Double Excitation Contribution (+/-): 1.1698 % / 2.6263 %
||T1||/||T2|| : 5.0342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.270427 |
| 2 3 | 2 1 | 11 | | 0.630909 |
| 3 2 | 1 1 | 5 | | -0.270430 |
| 3 2 | 2 1 | 6 | | 0.630918 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | -0.038996 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.040016 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.041545 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.041544 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | -0.038995 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.040015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196167
Printed all double excitations greater than 0.038967
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= 0.251529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249012 6.775950
2 0.251902 6.854599
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= 0.251902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249015 6.776033
2 0.251905 6.854681
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.897233117683797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8194 %
Double Excitation Contribution (+/-): 0.7815 % / 2.3991 %
||T1||/||T2|| : 5.5173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.635499 |
| 2 3 | 2 1 | 11 | | 0.260562 |
| 3 2 | 1 1 | 5 | | 0.635499 |
| 3 2 | 2 1 | 6 | | 0.260562 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039639 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.037313 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.037313 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196794
Printed all double excitations greater than 0.035668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7098 %
Double Excitation Contribution (+/-): 0.8099 % / 2.4803 %
||T1||/||T2|| : 5.4215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.639862 |
| 2 3 | 2 1 | 11 | | 0.253822 |
| 3 2 | 1 1 | 5 | | -0.639862 |
| 3 2 | 2 1 | 6 | | -0.253822 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.040384 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.037681 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.037681 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036278
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249016 6.776073
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.900121917860091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8233 %
Double Excitation Contribution (+/-): 0.7805 % / 2.3962 %
||T1||/||T2|| : 5.5208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.635513 |
| 2 3 | 2 1 | 11 | | 0.260566 |
| 3 2 | 1 1 | 5 | | 0.635513 |
| 3 2 | 2 1 | 6 | | 0.260566 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039612 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.037284 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.037284 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.035647
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9339065624
Total MP2 energy: -107.1453324987
Total CC2 energy: -107.1507410987
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1688124 | 4.59362 | 37050.048 | 91.09 |
| ^1A1 | 2 | 0.2189339 | 5.95749 | 48050.435 | 92.04 |
| ^1A1 | 3 | 0.2232076 | 6.07379 | 48988.409 | 90.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1674125 | 4.55553 | 36742.802 | 96.58 |
| ^3A1 | 2 | 0.2151244 | 5.85383 | 47214.339 | 97.19 |
| ^3A1 | 3 | 0.2183962 | 5.94286 | 47932.434 | 97.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1535105 | 4.17723 | 33691.662 | 90.73 |
| ^1B1 | 2 | 0.2349324 | 6.39284 | 51561.698 | 91.42 |
| ^1B1 | 3 | 0.2454067 | 6.67785 | 53860.534 | 91.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1532877 | 4.17117 | 33642.760 | 96.61 |
| ^3B1 | 2 | 0.2340706 | 6.36938 | 51372.548 | 96.89 |
| ^3B1 | 3 | 0.2415828 | 6.57380 | 53021.303 | 96.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1535105 | 4.17723 | 33691.662 | 90.73 |
| ^1B2 | 2 | 0.2349324 | 6.39284 | 51561.698 | 91.42 |
| ^1B2 | 3 | 0.2454067 | 6.67785 | 53860.534 | 91.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1532877 | 4.17117 | 33642.760 | 96.61 |
| ^3B2 | 2 | 0.2340706 | 6.36938 | 51372.548 | 96.89 |
| ^3B2 | 3 | 0.2415828 | 6.57380 | 53021.303 | 96.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2189346 | 5.95751 | 48050.595 | 91.01 |
| ^1A2 | 2 | 0.2206335 | 6.00374 | 48423.447 | 91.46 |
| ^1A2 | 3 | 0.3161932 | 8.60405 | 69396.385 | 91.02 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2183964 | 5.94287 | 47932.479 | 97.02 |
| ^3A2 | 2 | 0.2201229 | 5.98985 | 48311.391 | 96.85 |
| ^3A2 | 3 | 0.3160860 | 8.60114 | 69372.862 | 96.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9819286564
2 ^1A1 -106.9318072072
3 ^1A1 -106.9275334832
1 ^3A1 -106.9833285709
2 ^3A1 -106.9356167414
3 ^3A1 -106.9323448597
1 ^1B1 -106.9972305908
2 ^1B1 -106.9158087144
3 ^1B1 -106.9053344475
1 ^3B1 -106.9974534042
2 ^3B1 -106.9166705430
3 ^3B1 -106.9091582651
1 ^1B2 -106.9972305908
2 ^1B2 -106.9158087144
3 ^1B2 -106.9053344475
1 ^3B2 -106.9974534042
2 ^3B2 -106.9166705430
3 ^3B2 -106.9091582651
1 ^1A2 -106.9318064761
2 ^1A2 -106.9301076373
3 ^1A2 -106.8345479012
1 ^3A2 -106.9323446530
2 ^3A2 -106.9306182015
3 ^3A2 -106.8346550797
Total SCF energy: -106.9339065624
Total RSTAR energy: -107.1507410987
Total CCSD energy: -107.1449045019
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2099917 | 5.71416 | 46087.846 | 95.25 |
| ^1A1 | 2 | 0.2518126 | 6.85217 | 55266.476 | 95.27 |
| ^1A1 | 3 | 0.2706224 | 7.36401 | 59394.742 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2053178 | 5.58698 | 45062.052 | 98.40 |
| ^3A1 | 2 | 0.2440145 | 6.63997 | 53554.985 | 98.55 |
| ^3A1 | 3 | 0.2490022 | 6.77570 | 54649.676 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1923762 | 5.23482 | 42221.696 | 95.02 |
| ^1B1 | 2 | 0.2691623 | 7.32428 | 59074.295 | 95.19 |
| ^1B1 | 3 | 0.2783900 | 7.57538 | 61099.539 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1901003 | 5.17289 | 41722.202 | 98.36 |
| ^3B1 | 2 | 0.2666203 | 7.25511 | 58516.395 | 98.45 |
| ^3B1 | 3 | 0.2732520 | 7.43557 | 59971.890 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1923762 | 5.23482 | 42221.696 | 95.02 |
| ^1B2 | 2 | 0.2691623 | 7.32428 | 59074.295 | 95.19 |
| ^1B2 | 3 | 0.2783900 | 7.57538 | 61099.539 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1901003 | 5.17289 | 41722.202 | 98.36 |
| ^3B2 | 2 | 0.2666203 | 7.25511 | 58516.395 | 98.45 |
| ^3B2 | 3 | 0.2732520 | 7.43557 | 59971.890 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2518121 | 6.85216 | 55266.365 | 94.92 |
| ^1A2 | 2 | 0.2530466 | 6.88575 | 55537.309 | 95.19 |
| ^1A2 | 3 | 0.3537607 | 9.62632 | 77641.493 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2489976 | 6.77557 | 54648.655 | 98.47 |
| ^3A2 | 2 | 0.2525666 | 6.87269 | 55431.960 | 98.40 |
| ^3A2 | 3 | 0.3528766 | 9.60226 | 77447.468 | 98.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9349128214
2 ^1A1 -106.8930919065
3 ^1A1 -106.8742821428
1 ^3A1 -106.9395866818
2 ^3A1 -106.9008900336
3 ^3A1 -106.8959022535
1 ^1B1 -106.9525282996
2 ^1B1 -106.8757422081
3 ^1B1 -106.8665145159
1 ^3B1 -106.9548041592
2 ^3B1 -106.8782841844
3 ^3B1 -106.8716524627
1 ^1B2 -106.9525282996
2 ^1B2 -106.8757422081
3 ^1B2 -106.8665145159
1 ^3B2 -106.9548041592
2 ^3B2 -106.8782841844
3 ^3B2 -106.8716524627
1 ^1A2 -106.8930924109
2 ^1A2 -106.8918578994
3 ^1A2 -106.7911438269
1 ^3A2 -106.8959069085
2 ^3A2 -106.8923379075
3 ^3A2 -106.7920278684
Total SCF energy: -106.9339065624
Total RSTAR energy: -107.1449045019
Total CC3 energy: -107.1491380145
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2051859 | 5.58339 | 45033.097 | 89.92 |
| ^1A1 | 2 | 0.2506506 | 6.82055 | 55011.457 | 91.29 |
| ^1A1 | 3 | 0.2628417 | 7.15229 | 57687.087 | 88.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2022911 | 5.50462 | 44397.761 | 96.14 |
| ^3A1 | 2 | 0.2449037 | 6.66417 | 53750.155 | 96.98 |
| ^3A1 | 3 | 0.2490151 | 6.77605 | 54652.503 | 96.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1888324 | 5.13839 | 41443.920 | 89.91 |
| ^1B1 | 2 | 0.2672923 | 7.27339 | 58663.872 | 90.53 |
| ^1B1 | 3 | 0.2782432 | 7.57138 | 61067.317 | 90.72 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1875388 | 5.10319 | 41160.018 | 96.29 |
| ^3B1 | 2 | 0.2657526 | 7.23149 | 58325.943 | 96.62 |
| ^3B1 | 3 | 0.2737123 | 7.44809 | 60072.901 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1888324 | 5.13839 | 41443.920 | 89.91 |
| ^1B2 | 2 | 0.2672923 | 7.27339 | 58663.872 | 90.53 |
| ^1B2 | 3 | 0.2782432 | 7.57138 | 61067.317 | 90.72 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1875388 | 5.10319 | 41160.018 | 96.29 |
| ^3B2 | 2 | 0.2657526 | 7.23149 | 58325.943 | 96.62 |
| ^3B2 | 3 | 0.2737123 | 7.44809 | 60072.901 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2506531 | 6.82062 | 55011.999 | 90.40 |
| ^1A2 | 2 | 0.2521566 | 6.86153 | 55341.981 | 90.61 |
| ^1A2 | 3 | 0.3511128 | 9.55427 | 77060.356 | 90.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2490161 | 6.77607 | 54652.716 | 96.82 |
| ^3A2 | 2 | 0.2519049 | 6.85468 | 55286.734 | 96.71 |
| ^3A2 | 3 | 0.3506233 | 9.54095 | 76952.920 | 96.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9439521252
2 ^1A1 -106.8984873730
3 ^1A1 -106.8862963059
1 ^3A1 -106.9468469282
2 ^3A1 -106.9042342880
3 ^3A1 -106.9001228872
1 ^1B1 -106.9603056168
2 ^1B1 -106.8818457437
3 ^1B1 -106.8708948430
1 ^3B1 -106.9615991711
2 ^3B1 -106.8833854606
3 ^3B1 -106.8754257341
1 ^1B2 -106.9603056168
2 ^1B2 -106.8818457437
3 ^1B2 -106.8708948430
1 ^3B2 -106.9615991711
2 ^3B2 -106.8833854606
3 ^3B2 -106.8754257341
1 ^1A2 -106.8984848997
2 ^1A2 -106.8969813927
3 ^1A2 -106.7980251946
1 ^3A2 -106.9001219179
2 ^3A2 -106.8972331177
3 ^3A2 -106.7985147104
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 587.144 97.313
Date and time (Linux) : Wed Oct 9 16:48:13 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 minutes 47 seconds
Total wall time used in DALTON: 1 minute 37 seconds
Date and time (Linux) : Wed Oct 9 16:48:13 2019
Host name : nazare066.cluster
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