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BSE-PES/Data/diatomics/LIF/DZ/lif_lif-34.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 16:43:18 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=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: 0.09 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
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 16:43:19 2019
Host name : nazare070.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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
-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 : 0.032 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 16:43:19 2019
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0002 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 16:43:19 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster MP2 energy : -107.1502083771084699
Iter. 1: Coupled cluster CC2 energy : -107.1498999056383354
Iter. 2: Coupled cluster CC2 energy : -107.1535610429288141
Iter. 3: Coupled cluster CC2 energy : -107.1553367117364388
Iter. 4: Coupled cluster CC2 energy : -107.1555940028348317
Iter. 5: Coupled cluster CC2 energy : -107.1556027463971077
Iter. 6: Coupled cluster CC2 energy : -107.1556233659634358
Iter. 7: Coupled cluster CC2 energy : -107.1556357234724572
Iter. 8: Coupled cluster CC2 energy : -107.1556366222940540
Iter. 9: Coupled cluster CC2 energy : -107.1556358617993965
Iter. 10: Coupled cluster CC2 energy : -107.1556353017901415
Iter. 11: Coupled cluster CC2 energy : -107.1556344848771118
Iter. 12: Coupled cluster CC2 energy : -107.1556342221054479
Iter. 13: Coupled cluster CC2 energy : -107.1556342506038817
Iter. 14: Coupled cluster CC2 energy : -107.1556342878001828
Iter. 15: Coupled cluster CC2 energy : -107.1556343267796336
Iter. 16: Coupled cluster CC2 energy : -107.1556343567124543
Iter. 17: Coupled cluster CC2 energy : -107.1556343583269637
CC2 energy converged to within 0.10D-07 is -107.155634358327
Final 2-norm of the CC vector function: 8.15779277D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9339065624
Total MP2 energy: -107.1502083771
Total CC2 energy: -107.1556343583
+--------------------------------------------+
! 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: 3130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1685551011 4.5866176168
2 0.2187894558 5.9535639437
3 0.2230633779 6.0698632791
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.987079257218355
@@ 1 2 -106.936844902495196
@@ 1 3 -106.932570980429873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0801 %
Double Excitation Contribution : 8.9199 %
||T1||/||T2|| : 3.1954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.901070 |
| 1 1 | 2 4 | 38 | | -0.274881 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.121239 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.073034 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.088698 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.068885 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.090197 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.062076 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.088698 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.068885 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.090197 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.062076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.190872
Printed all double excitations greater than 0.059733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0380 %
Double Excitation Contribution : 7.9620 %
||T1||/||T2|| : 3.3999
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 | 49 | | -0.640563 |
| 2 2 | 2 1 | 50 | | -0.212144 |
| 3 3 | 1 1 | 54 | | 0.640563 |
| 3 3 | 2 1 | 55 | | 0.212144 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.070085 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.070085 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | 0.071511 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.072471 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.073936 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061723 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061723 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.071511 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.072471 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.073936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.191873
Printed all double excitations greater than 0.056434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0810 %
Double Excitation Contribution : 9.9190 %
||T1||/||T2|| : 3.0136
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 | 49 | | 0.645965 |
| 3 3 | 1 1 | 54 | | 0.645965 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | 0.068744 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.068744 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.073037 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.070260 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.072775 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.125211 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.073037 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.070260 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.072775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.189822
Printed all double excitations greater than 0.062989
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1671799268 4.5491972204
2 0.2149706673 5.8496494223
3 0.2182513676 5.9389218194
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.988454431524588
@@ 1 2 -106.940663691008609
@@ 1 3 -106.937382990678969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5717 %
Double Excitation Contribution (+/-): 1.2662 % / 2.1621 %
||T1||/||T2|| : 5.3074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.919105 |
| 1 1 | 2 4 | 38 | | -0.296264 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.057958 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.037672 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.040525 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.044539 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.043019 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.045901 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.040525 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.044539 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.043019 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.045901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196542
Printed all double excitations greater than 0.037031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1881 %
Double Excitation Contribution (+/-): 1.2991 % / 1.5128 %
||T1||/||T2|| : 5.8790
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 | 49 | | 0.648343 |
| 2 2 | 2 1 | 50 | | 0.232223 |
| 3 3 | 1 1 | 54 | | 0.648343 |
| 3 3 | 2 1 | 55 | | 0.232223 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.034476 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | -0.034476 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035151 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.056239 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.035151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197168
Printed all double excitations greater than 0.033538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0216 %
Double Excitation Contribution (+/-): 0.8504 % / 2.1280 %
||T1||/||T2|| : 5.7074
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 | 49 | | 0.654899 |
| 2 2 | 2 1 | 50 | | 0.222154 |
| 3 3 | 1 1 | 54 | | -0.654899 |
| 3 3 | 2 1 | 55 | | -0.222154 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.035741 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.035741 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036132 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.062458 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196999
Printed all double excitations greater than 0.034516
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1533923600 4.1740184419
2 0.2346671061 6.3856167843
3 0.2453342126 6.6758835182
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.002241998360205
@@ 2 2 -106.920967252271566
@@ 2 3 -106.910300145751151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7240 %
Double Excitation Contribution : 9.2760 %
||T1||/||T2|| : 3.1274
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 | 21 | | 0.897393 |
| 1 2 | 2 1 | 22 | | -0.279471 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.103092 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.065221 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.104875 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.083382 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.103346 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.068716 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.088603 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.070053 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.090292 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.061794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.190498
Printed all double excitations greater than 0.060913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4164 %
Double Excitation Contribution : 8.5836 %
||T1||/||T2|| : 3.2635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.898601 |
| 2 1 | 2 4 | 17 | | 0.311825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.094191 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.065694 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.089104 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.061244 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.085901 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.062533 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.087289 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.061238 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.114436 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.072205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.191224
Printed all double excitations greater than 0.058596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8238 %
Double Excitation Contribution : 8.1762 %
||T1||/||T2|| : 3.3512
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 | 21 | | 0.243028 |
| 1 2 | 2 1 | 22 | | 0.868696 |
| 1 2 | 3 1 | 23 | | -0.282537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.063427 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.092934 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.065296 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.097280 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.067342 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.078039 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.081198 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.060579 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.088376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.191649
Printed all double excitations greater than 0.057188
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1531789356 4.1682108708
2 0.2338168192 6.3624793015
3 0.2415155574 6.5719726243
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.002455422679432
@@ 2 2 -106.921817539145266
@@ 2 3 -106.914118800957027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6087 %
Double Excitation Contribution (+/-): 1.0800 % / 2.3113 %
||T1||/||T2|| : 5.3373
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 | 21 | | 0.920683 |
| 1 2 | 2 1 | 22 | | -0.301663 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.052536 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.049377 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.038748 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.047946 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.052886 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.040137 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.045371 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.042896 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.046287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8922 %
Double Excitation Contribution (+/-): 0.9912 % / 2.1166 %
||T1||/||T2|| : 5.5837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.916141 |
| 2 1 | 2 4 | 17 | | 0.328604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.041637 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041609 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.044809 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.039990 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.043664 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041356 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.044404 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.057017 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.036983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196868
Printed all double excitations greater than 0.035258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9904 %
Double Excitation Contribution (+/-): 0.9737 % / 2.0359 %
||T1||/||T2|| : 5.6769
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 | 21 | | 0.261347 |
| 1 2 | 2 1 | 22 | | 0.874822 |
| 1 2 | 3 1 | 23 | | -0.301014 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.043032 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.045027 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.038938 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.035641 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.040626 |
| 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | -0.039956 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | -0.044385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034696
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1533923600 4.1740184419
2 0.2346671061 6.3856167843
3 0.2453342126 6.6758835182
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.002241998360205
@@ 3 2 -106.920967252271566
@@ 3 3 -106.910300145751151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7240 %
Double Excitation Contribution : 9.2760 %
||T1||/||T2|| : 3.1274
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 | 23 | | 0.897393 |
| 1 3 | 2 1 | 24 | | -0.279471 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.090292 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.061794 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.104875 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.083382 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.103346 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.068716 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.103092 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.065221 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.088603 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.070053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.190498
Printed all double excitations greater than 0.060913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4164 %
Double Excitation Contribution : 8.5836 %
||T1||/||T2|| : 3.2635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.898601 |
| 3 1 | 2 4 | 17 | | 0.311825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.085901 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.062533 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.087289 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.061238 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.094191 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.065694 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.089104 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.061244 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.114436 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.072205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.191224
Printed all double excitations greater than 0.058596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8238 %
Double Excitation Contribution : 8.1762 %
||T1||/||T2|| : 3.3512
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 | 23 | | 0.243028 |
| 1 3 | 2 1 | 24 | | 0.868696 |
| 1 3 | 3 1 | 25 | | -0.282537 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.088376 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.063427 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.078039 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.081198 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.060579 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.092934 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.065296 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.097280 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.067342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.191649
Printed all double excitations greater than 0.057188
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1531789356 4.1682108708
2 0.2338168192 6.3624793015
3 0.2415155574 6.5719726243
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.002455422679432
@@ 3 2 -106.921817539145266
@@ 3 3 -106.914118800957027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6087 %
Double Excitation Contribution (+/-): 1.0800 % / 2.3113 %
||T1||/||T2|| : 5.3373
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 | 23 | | 0.920683 |
| 1 3 | 2 1 | 24 | | -0.301663 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.046287 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.049377 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.038748 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.052886 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.052536 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.045371 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.047946 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.040137 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.042896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8922 %
Double Excitation Contribution (+/-): 0.9912 % / 2.1166 %
||T1||/||T2|| : 5.5837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.916141 |
| 3 1 | 2 4 | 17 | | 0.328604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.043664 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.044404 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.041637 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041609 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.044809 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.057017 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.036983 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.041356 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.039990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196868
Printed all double excitations greater than 0.035258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9904 %
Double Excitation Contribution (+/-): 0.9737 % / 2.0359 %
||T1||/||T2|| : 5.6769
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 | 23 | | 0.261347 |
| 1 3 | 2 1 | 24 | | 0.874822 |
| 1 3 | 3 1 | 25 | | -0.301014 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | -0.044385 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.038938 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.040626 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.043032 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.045027 |
| 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | -0.039956 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.035641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034696
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2187901785 5.9535836074
2 0.2204918160 5.9998875212
3 0.3159964596 8.5987010716
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.936844179868885
@@ 4 2 -106.935142542294386
@@ 4 3 -106.839637898712695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0069 %
Double Excitation Contribution : 8.9931 %
||T1||/||T2|| : 3.1811
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 | 14 | | 0.636974 |
| 2 3 | 2 1 | 15 | | 0.210957 |
| 3 2 | 1 1 | 9 | | 0.636956 |
| 3 2 | 2 1 | 10 | | 0.210950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.069698 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.074662 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.071616 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.067535 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.063294 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.069696 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.067533 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063292 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.074665 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190795
Printed all double excitations greater than 0.059977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4527 %
Double Excitation Contribution : 8.5473 %
||T1||/||T2|| : 3.2710
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 | 14 | | -0.639279 |
| 2 3 | 2 1 | 15 | | -0.209376 |
| 3 2 | 1 1 | 9 | | 0.639313 |
| 3 2 | 2 1 | 10 | | 0.209387 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.070039 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.066380 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.071349 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.066376 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063529 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.070042 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.066379 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063532 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.066375 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191262
Printed all double excitations greater than 0.058471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0117 %
Double Excitation Contribution : 8.9883 %
||T1||/||T2|| : 3.1821
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 | 14 | | -0.210149 |
| 2 3 | 2 1 | 15 | | 0.636826 |
| 3 2 | 1 1 | 9 | | -0.210122 |
| 3 2 | 2 1 | 10 | | 0.636746 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | 0.070870 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.064025 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | 0.070877 |
| 3 1 2 1 | 5 8 1 3 | 13 32 | 1727 | -0.065113 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.071607 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.064032 |
| 4 2 1 2 | 2 1 1 1 | 2 49 | 2022 | -0.065121 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.071615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.190800
Printed all double excitations greater than 0.059961
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2182515632 5.9389271403
2 0.2199743939 5.9858077487
3 0.3158888208 8.5957720716
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.937382795138674
@@ 4 2 -106.935659964430243
@@ 4 3 -106.839745537485143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0216 %
Double Excitation Contribution (+/-): 0.8505 % / 2.1279 %
||T1||/||T2|| : 5.7075
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 | 14 | | 0.654889 |
| 2 3 | 2 1 | 15 | | 0.222145 |
| 3 2 | 1 1 | 9 | | 0.654912 |
| 3 2 | 2 1 | 10 | | 0.222154 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.035744 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036375 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.035745 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196999
Printed all double excitations greater than 0.034516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8500 %
Double Excitation Contribution (+/-): 0.8739 % / 2.2762 %
||T1||/||T2|| : 5.5449
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 | 14 | | 0.657605 |
| 2 3 | 2 1 | 15 | | 0.216064 |
| 3 2 | 1 1 | 9 | | -0.657565 |
| 3 2 | 2 1 | 10 | | -0.216052 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.036001 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | -0.037797 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036961 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.035999 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | 0.037799 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6418 %
Double Excitation Contribution (+/-): 1.0668 % / 2.2915 %
||T1||/||T2|| : 5.3645
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 | 14 | | -0.221176 |
| 2 3 | 2 1 | 15 | | 0.653371 |
| 3 2 | 1 1 | 9 | | -0.221263 |
| 3 2 | 2 1 | 10 | | 0.653633 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 2 3 | 4 29 | (+) 1664 | 0.008477 |
| 4 1 1 1 | 2 5 2 3 | 4 29 | (-) 1664 | -0.009050 |
| 4 1 1 1 | 1 8 1 3 | 1 32 | (+) 1715 | -0.014388 |
| 4 1 1 1 | 1 8 1 3 | 1 32 | (-) 1715 | 0.016599 |
| 4 1 1 1 | 2 8 2 3 | 4 32 | (+) 1718 | 0.032165 |
| 4 1 1 1 | 2 8 2 3 | 4 32 | (-) 1718 | -0.036294 |
| 4 1 1 1 | 2 8 3 3 | 6 32 | (+) 1720 | -0.009448 |
| 4 1 1 1 | 2 8 3 3 | 6 32 | (-) 1720 | 0.009877 |
| 4 1 1 1 | 1 8 4 3 | 7 32 | (+) 1721 | -0.010427 |
| 4 1 1 1 | 1 8 4 3 | 7 32 | (-) 1721 | 0.011851 |
| 4 1 1 1 | 2 8 4 3 | 8 32 | (+) 1722 | -0.022024 |
| 4 1 1 1 | 2 8 4 3 | 8 32 | (-) 1722 | 0.023362 |
| 4 1 1 1 | 1 9 1 3 | 1 33 | (-) 1733 | 0.023150 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | (+) 1734 | -0.028389 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | (-) 1734 | 0.032272 |
| 4 1 1 1 | 1 9 2 3 | 3 33 | (+) 1735 | 0.021196 |
| 4 1 1 1 | 1 9 2 3 | 3 33 | (-) 1735 | -0.021982 |
| 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | -0.012773 |
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.013099 |
| 4 1 1 1 | 2 9 3 4 | 6 45 | (+) 1954 | 0.008475 |
| 4 1 1 1 | 2 9 3 4 | 6 45 | (-) 1954 | -0.009047 |
| 4 1 1 1 | 1 10 1 4 | 1 46 | (-) 1967 | 0.009570 |
| 4 1 1 1 | 1 12 2 4 | 3 48 | (+) 2005 | -0.014381 |
| 4 1 1 1 | 1 12 2 4 | 3 48 | (-) 2005 | 0.016591 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | (+) 2008 | 0.032153 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | (-) 2008 | -0.036282 |
| 4 1 1 1 | 2 12 4 4 | 8 48 | (+) 2010 | -0.009444 |
| 4 1 1 1 | 2 12 4 4 | 8 48 | (-) 2010 | 0.009872 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | -0.013869 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.011683 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.013953 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | (-) 1672 | 0.009572 |
| 3 1 2 1 | 4 7 1 3 | 12 31 | (+) 1708 | 0.012009 |
| 3 1 2 1 | 4 7 1 3 | 12 31 | (-) 1708 | -0.014193 |
| 3 1 2 1 | 5 8 1 3 | 13 32 | (-) 1727 | 0.034352 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | (-) 1959 | -0.012312 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | (-) 1960 | -0.010022 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.012160 |
| 3 1 2 1 | 1 12 1 4 | 9 48 | (+) 2011 | -0.010421 |
| 3 1 2 1 | 1 12 1 4 | 9 48 | (-) 2011 | 0.011845 |
| 3 1 2 1 | 2 12 1 4 | 10 48 | (+) 2012 | -0.022015 |
| 3 1 2 1 | 2 12 1 4 | 10 48 | (-) 2012 | 0.023353 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | -0.012782 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.013109 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | (-) 1674 | -0.012312 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.034879 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | (-) 1675 | -0.010028 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (+) 1676 | 0.012198 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.012167 |
| 2 1 3 1 | 4 5 1 3 | 17 29 | (+) 1677 | -0.007713 |
| 2 1 3 1 | 4 5 1 3 | 17 29 | (-) 1677 | 0.008756 |
| 2 1 3 1 | 2 7 1 3 | 15 31 | (+) 1711 | 0.008943 |
| 2 1 3 1 | 2 7 1 3 | 15 31 | (-) 1711 | -0.010242 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.025419 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.036161 |
| 2 1 3 1 | 3 8 1 3 | 16 32 | (-) 1730 | -0.024497 |
| 2 1 3 1 | 5 8 1 3 | 18 32 | (-) 1732 | 0.030788 |
| 2 1 3 1 | 1 9 1 4 | 14 45 | (-) 1962 | 0.008753 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | -0.013869 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.011678 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.013946 |
| 2 1 3 1 | 1 11 1 4 | 14 47 | (+) 1998 | 0.012003 |
| 2 1 3 1 | 1 11 1 4 | 14 47 | (-) 1998 | -0.014187 |
| 2 1 3 1 | 4 11 1 4 | 17 47 | (+) 2001 | 0.008940 |
| 2 1 3 1 | 4 11 1 4 | 17 47 | (-) 2001 | -0.010238 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.034862 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (-) 2017 | 0.030775 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | (-) 2018 | 0.023142 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | (-) 2019 | 0.032258 |
| 2 1 3 1 | 5 12 1 4 | 18 48 | (-) 2020 | -0.021974 |
| 4 2 1 2 | 2 1 1 1 | 2 49 | (-) 2022 | 0.034339 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.025410 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.036145 |
| 4 2 1 2 | 1 1 3 1 | 5 49 | (-) 2025 | -0.024487 |
| 4 2 1 2 | 1 4 1 1 | 1 52 | (+) 2075 | -0.012193 |
| 4 2 1 2 | 2 4 1 1 | 2 52 | (+) 2076 | 0.028375 |
| 4 3 1 3 | 1 2 3 1 | 5 55 | (+) 2133 | 0.007710 |
| 4 3 1 3 | 2 2 3 1 | 6 55 | (+) 2134 | -0.021188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196613
Printed all double excitations greater than 0.007330
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -107.1556343583269637
Iter. 1: Coupled cluster CCSD energy : -107.1457751151560984
Iter. 2: Coupled cluster CCSD energy : -107.1482655110551008
Iter. 3: Coupled cluster CCSD energy : -107.1499664569049770
Iter. 4: Coupled cluster CCSD energy : -107.1497643417304602
Iter. 5: Coupled cluster CCSD energy : -107.1496426473359520
Iter. 6: Coupled cluster CCSD energy : -107.1495894003288356
Iter. 7: Coupled cluster CCSD energy : -107.1495669776934818
Iter. 8: Coupled cluster CCSD energy : -107.1495622009878019
Iter. 9: Coupled cluster CCSD energy : -107.1495638958246701
Iter. 10: Coupled cluster CCSD energy : -107.1495644145970658
Iter. 11: Coupled cluster CCSD energy : -107.1495649396060088
Iter. 12: Coupled cluster CCSD energy : -107.1495649379804007
CCSD energy converged to within 0.10D-07 is -107.149564937980
Final 2-norm of the CC vector function: 4.79650088D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9339065624
Total RSTAR energy: -107.1556343583
Total CCSD energy: -107.1495649380
+--------------------------------------------+
! 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: 3130
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 0.2097503665 5.7075978101
2 0.2516595564 6.8480048803
3 0.2704996370 7.3606695504
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.939814571513452
@@ 1 2 -106.897905381543694
@@ 1 3 -106.879065301006122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2488 %
Double Excitation Contribution : 4.7512 %
||T1||/||T2|| : 4.4774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.900408 |
| 1 1 | 2 4 | 38 | | -0.329959 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.083418 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069518 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.062648 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.051622 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.062648 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.051622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195191
Printed all double excitations greater than 0.043595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2727 %
Double Excitation Contribution : 4.7273 %
||T1||/||T2|| : 4.4893
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 | 49 | | -0.636024 |
| 2 2 | 2 1 | 50 | | -0.249291 |
| 3 3 | 1 1 | 54 | | 0.636024 |
| 3 3 | 2 1 | 55 | | 0.249291 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.044812 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.044812 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.049130 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.062332 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | -0.047915 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.049130 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.062332 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.047915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.043485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0255 %
Double Excitation Contribution : 4.9745 %
||T1||/||T2|| : 4.3706
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 | 49 | | 0.659745 |
| 3 3 | 1 1 | 54 | | 0.659745 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.044734 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.058846 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.048890 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.063129 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.044981 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.044981 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.044734 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.058846 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.048890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.194962
Printed all double excitations greater than 0.044607
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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 0.2051142125 5.5814416443
2 0.2438348086 6.6350826609
3 0.2488398138 6.7712757800
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.944450725443474
@@ 1 2 -106.905730129369772
@@ 1 3 -106.900725124181719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3934 %
Double Excitation Contribution (+/-): 0.4861 % / 1.1205 %
||T1||/||T2|| : 7.8258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.897169 |
| 1 1 | 2 4 | 38 | | -0.350681 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.037090 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.034561 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.026750 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.031432 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | (-) 1363 | 0.025820 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.026750 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.031432 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | (-) 1633 | 0.025820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5537 %
Double Excitation Contribution (+/-): 0.5572 % / 0.8891 %
||T1||/||T2|| : 8.2549
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 | 49 | | 0.628543 |
| 2 2 | 2 1 | 50 | | 0.269789 |
| 3 3 | 1 1 | 54 | | 0.628543 |
| 3 3 | 2 1 | 55 | | 0.269789 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.024251 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.026953 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.024251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.024052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4711 %
Double Excitation Contribution (+/-): 0.3548 % / 1.1741 %
||T1||/||T2|| : 8.0254
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 | 49 | | 0.641039 |
| 2 2 | 2 1 | 50 | | 0.261376 |
| 3 3 | 1 1 | 54 | | -0.641039 |
| 3 3 | 2 1 | 55 | | -0.261376 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.025298 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.031569 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.024883 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.024883 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024729
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.1922718267 5.2319825479
2 0.2688987918 7.3171083384
3 0.2783327317 7.5738188995
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.957293111324631
@@ 2 2 -106.880666146140129
@@ 2 3 -106.871232206318780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0155 %
Double Excitation Contribution : 4.9845 %
||T1||/||T2|| : 4.3660
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 | 21 | | 0.899893 |
| 1 2 | 2 1 | 22 | | -0.330431 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.066033 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.053782 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.054722 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.050589 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.080431 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.067706 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.063461 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.051941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.194952
Printed all double excitations greater than 0.044652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1931 %
Double Excitation Contribution : 4.8069 %
||T1||/||T2|| : 4.4501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.893042 |
| 2 1 | 2 4 | 17 | | 0.368178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.049497 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.064021 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051491 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.061487 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050798 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.078215 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195134
Printed all double excitations greater than 0.043849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3098 %
Double Excitation Contribution : 4.6902 %
||T1||/||T2|| : 4.5079
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 | 21 | | 0.296765 |
| 1 2 | 2 1 | 22 | | 0.849433 |
| 1 2 | 3 1 | 23 | | -0.335001 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.051538 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.050886 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.075537 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.065846 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.056547 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.050414 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.055647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195254
Printed all double excitations greater than 0.043314
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.1900112425 5.1704689226
2 0.2663570781 7.2479447890
3 0.2731905502 7.4338930250
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.959553695526509
@@ 2 2 -106.883207859888500
@@ 2 3 -106.876374387742771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3583 %
Double Excitation Contribution (+/-): 0.4225 % / 1.2192 %
||T1||/||T2|| : 7.7404
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 | 21 | | 0.902142 |
| 1 2 | 2 1 | 22 | | -0.361203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.032709 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | 0.026978 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.025890 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.026671 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.039652 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.033858 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.026683 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.032030 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | (-) 1217 | -0.026118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4505 %
Double Excitation Contribution (+/-): 0.3959 % / 1.1536 %
||T1||/||T2|| : 7.9709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.888768 |
| 2 1 | 2 4 | 17 | | 0.386694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.030904 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025390 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.025886 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.030803 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025351 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.038082 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.034052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4611 %
Double Excitation Contribution (+/-): 0.3915 % / 1.1473 %
||T1||/||T2|| : 7.9990
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 | 21 | | 0.327010 |
| 1 2 | 2 1 | 22 | | 0.832167 |
| 1 2 | 3 1 | 23 | | -0.348109 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | 0.025377 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.034249 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.031659 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.028072 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | (-) 1275 | -0.024855 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | -0.027653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024810
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.1922718267 5.2319825479
2 0.2688987918 7.3171083384
3 0.2783327317 7.5738188995
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.957293111324631
@@ 3 2 -106.880666146140129
@@ 3 3 -106.871232206318780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0155 %
Double Excitation Contribution : 4.9845 %
||T1||/||T2|| : 4.3660
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 | 23 | | 0.899893 |
| 1 3 | 2 1 | 24 | | -0.330431 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.063461 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.051941 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.054722 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.050589 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.080431 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.067706 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.066033 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.053782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.194952
Printed all double excitations greater than 0.044652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1931 %
Double Excitation Contribution : 4.8069 %
||T1||/||T2|| : 4.4501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.893042 |
| 3 1 | 2 4 | 17 | | 0.368178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.061487 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050798 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.049497 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.064021 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051491 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.078215 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195134
Printed all double excitations greater than 0.043849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3098 %
Double Excitation Contribution : 4.6902 %
||T1||/||T2|| : 4.5079
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 | 23 | | 0.296765 |
| 1 3 | 2 1 | 24 | | 0.849433 |
| 1 3 | 3 1 | 25 | | -0.335001 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.055647 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.051538 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.056547 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.050414 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.050886 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.075537 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.065846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195254
Printed all double excitations greater than 0.043314
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.1900112425 5.1704689226
2 0.2663570781 7.2479447890
3 0.2731905502 7.4338930250
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.959553695526523
@@ 3 2 -106.883207859888500
@@ 3 3 -106.876374387742771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3583 %
Double Excitation Contribution (+/-): 0.4225 % / 1.2192 %
||T1||/||T2|| : 7.7404
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 | 23 | | 0.902142 |
| 1 3 | 2 1 | 24 | | -0.361203 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.032030 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | (-) 1328 | -0.026118 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.025890 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.039652 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.033858 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.032709 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | 0.026978 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.026671 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.026683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4505 %
Double Excitation Contribution (+/-): 0.3959 % / 1.1536 %
||T1||/||T2|| : 7.9709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.888768 |
| 3 1 | 2 4 | 17 | | 0.386694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.030803 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025351 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.030904 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025390 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.038082 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.034052 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.025886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4611 %
Double Excitation Contribution (+/-): 0.3915 % / 1.1473 %
||T1||/||T2|| : 7.9990
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 | 23 | | 0.327010 |
| 1 3 | 2 1 | 24 | | 0.832167 |
| 1 3 | 3 1 | 25 | | -0.348109 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | -0.027653 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | 0.025377 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.028072 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | (-) 1386 | -0.024855 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.034249 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.031659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024810
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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 0.2516591022 6.8479925186
2 0.2528932881 6.8815764264
3 0.3535642158 9.6209717191
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.897905835826379
@@ 4 2 -106.896671649886599
@@ 4 3 -106.796000722178590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9223 %
Double Excitation Contribution : 5.0777 %
||T1||/||T2|| : 4.3236
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 | 14 | | 0.634856 |
| 2 3 | 2 1 | 15 | | 0.248826 |
| 3 2 | 1 1 | 9 | | 0.634856 |
| 3 2 | 2 1 | 10 | | 0.248826 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.047442 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.056324 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.047442 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.045892 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.045892 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.056324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194856
Printed all double excitations greater than 0.045068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1918 %
Double Excitation Contribution : 4.8082 %
||T1||/||T2|| : 4.4495
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 | 14 | | -0.636144 |
| 2 3 | 2 1 | 15 | | -0.248452 |
| 3 2 | 1 1 | 9 | | 0.636144 |
| 3 2 | 2 1 | 10 | | 0.248453 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.044873 |
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | -0.047266 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.055462 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.047266 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.045662 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.044873 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.045662 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.055462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195133
Printed all double excitations greater than 0.043855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6210 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 | 14 | | -0.262390 |
| 2 3 | 2 1 | 15 | | 0.630998 |
| 3 2 | 1 1 | 9 | | -0.262379 |
| 3 2 | 2 1 | 10 | | 0.630970 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | 0.046245 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.046191 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | 0.046248 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.056312 |
| 2 1 3 1 | 3 8 1 3 | 16 32 | 1730 | 0.046760 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.046193 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.056315 |
| 4 2 1 2 | 1 1 3 1 | 5 49 | 2025 | 0.046762 |
+=============================================================================+
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: 4418
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 0.2488351793 6.7711496683
2 0.2524071180 6.8683470659
3 0.3526808392 9.5969338182
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.900729758701971
@@ 4 2 -106.897157819955780
@@ 4 3 -106.796884098807041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4711 %
Double Excitation Contribution (+/-): 0.3547 % / 1.1742 %
||T1||/||T2|| : 8.0253
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 | 14 | | 0.641033 |
| 2 3 | 2 1 | 15 | | 0.261385 |
| 3 2 | 1 1 | 9 | | 0.641034 |
| 3 2 | 2 1 | 10 | | 0.261385 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.027811 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.027811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3950 %
Double Excitation Contribution (+/-): 0.3634 % / 1.2416 %
||T1||/||T2|| : 7.8299
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 | 14 | | 0.646298 |
| 2 3 | 2 1 | 15 | | 0.253188 |
| 3 2 | 1 1 | 9 | | -0.646298 |
| 3 2 | 2 1 | 10 | | -0.253188 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.028528 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.028528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3497 %
Double Excitation Contribution (+/-): 0.4224 % / 1.2278 %
||T1||/||T2|| : 7.7199
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 | 14 | | -0.277455 |
| 2 3 | 2 1 | 15 | | 0.635802 |
| 3 2 | 1 1 | 9 | | -0.277460 |
| 3 2 | 2 1 | 10 | | 0.635813 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.027720 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.027719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025693
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -107.1495649379804007
Iter. 1: Coupled cluster CC3 energy : -107.1541694734035701
Iter. 2: Coupled cluster CC3 energy : -107.1535475922798639
Iter. 3: Coupled cluster CC3 energy : -107.1537321351763410
Iter. 4: Coupled cluster CC3 energy : -107.1538125642730250
Iter. 5: Coupled cluster CC3 energy : -107.1538369799975072
Iter. 6: Coupled cluster CC3 energy : -107.1538356146219542
Iter. 7: Coupled cluster CC3 energy : -107.1538349776724459
Iter. 8: Coupled cluster CC3 energy : -107.1538349993035268
Iter. 9: Coupled cluster CC3 energy : -107.1538349211128462
Iter. 10: Coupled cluster CC3 energy : -107.1538350229002390
Iter. 11: Coupled cluster CC3 energy : -107.1538350388850489
Iter. 12: Coupled cluster CC3 energy : -107.1538350204374268
Iter. 13: Coupled cluster CC3 energy : -107.1538350194299056
CC3 energy converged to within 0.10D-07 is -107.153835019430
Final 2-norm of the CC vector function: 2.19695300D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9339065624
Total RSTAR energy: -107.1495649380
Total CC3 energy: -107.1538350194
+--------------------------------------------+
! 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: 3130
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= 0.270500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2043973445 5.5619346715
2 0.2504159156 6.8141636915
3 0.2626178082 7.1461940782
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.949437674972216
@@ 1 2 -106.903419103836370
@@ 1 3 -106.891217211270714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4739 %
Double Excitation Contribution : 10.5261 %
||T1||/||T2|| : 2.9155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.876794 |
| 1 1 | 2 4 | 38 | | -0.309697 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.131533 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.068353 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.094649 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.079287 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.102300 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.094649 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.079287 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.102300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.189181
Printed all double excitations greater than 0.064888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2028 %
Double Excitation Contribution : 8.7972 %
||T1||/||T2|| : 3.2198
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 | 49 | | -0.620321 |
| 2 2 | 2 1 | 50 | | -0.249095 |
| 3 3 | 1 1 | 54 | | 0.620321 |
| 3 3 | 2 1 | 55 | | 0.249095 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.073422 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.073422 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | 0.065574 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.080802 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.085538 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062332 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062332 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.065574 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.080802 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.085538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.191000
Printed all double excitations greater than 0.059320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2878 %
Double Excitation Contribution : 11.7122 %
||T1||/||T2|| : 2.7456
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 | 49 | | 0.631189 |
| 2 2 | 2 1 | 50 | | 0.191387 |
| 3 3 | 1 1 | 54 | | 0.631189 |
| 3 3 | 2 1 | 55 | | 0.191387 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | 0.072781 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.072781 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.070124 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.080428 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084402 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.133401 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074679 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.072762 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074679 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.072762 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.070124 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.080428 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.187923
Printed all double excitations greater than 0.068446
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= 0.262618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204459 5.563604
2 0.250443 6.814904
3 0.262698 7.148380
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 -106.891136877925078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5278 %
Double Excitation Contribution : 10.4722 %
||T1||/||T2|| : 2.9239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.877053 |
| 1 1 | 2 4 | 38 | | -0.309780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.131212 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.068387 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.094185 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.078979 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.102052 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.094185 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.078979 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.102052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.189238
Printed all double excitations greater than 0.064722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2327 %
Double Excitation Contribution : 8.7673 %
||T1||/||T2|| : 3.2258
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 | 49 | | -0.620424 |
| 2 2 | 2 1 | 50 | | -0.249131 |
| 3 3 | 1 1 | 54 | | 0.620424 |
| 3 3 | 2 1 | 55 | | 0.249131 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.073241 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.073241 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | 0.065374 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.080604 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.085414 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062201 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062201 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.065374 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.080604 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.085414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.191032
Printed all double excitations greater than 0.059219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3511 %
Double Excitation Contribution : 11.6489 %
||T1||/||T2|| : 2.7540
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 | 49 | | 0.631416 |
| 2 2 | 2 1 | 50 | | 0.191431 |
| 3 3 | 1 1 | 54 | | 0.631416 |
| 3 3 | 2 1 | 55 | | 0.191431 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | 0.072552 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.072552 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.069873 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.080171 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084249 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.132798 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074378 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.072589 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074378 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.072589 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.069873 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.080171 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.187991
Printed all double excitations greater than 0.068261
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= 0.250443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204562 5.566427
2 0.250487 6.816111
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 -106.903347526446595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6083 %
Double Excitation Contribution : 10.3917 %
||T1||/||T2|| : 2.9365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.877433 |
| 1 1 | 2 4 | 38 | | -0.309986 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.130738 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.068448 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.093499 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.078502 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.101669 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.093499 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.078502 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.101669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.189323
Printed all double excitations greater than 0.064472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2781 %
Double Excitation Contribution : 8.7219 %
||T1||/||T2|| : 3.2350
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 | 49 | | -0.620585 |
| 2 2 | 2 1 | 50 | | -0.249174 |
| 3 3 | 1 1 | 54 | | 0.620585 |
| 3 3 | 2 1 | 55 | | 0.249174 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.072967 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.072967 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | 0.065078 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.080298 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.085228 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062004 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062004 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.065078 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.080298 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.085228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.191079
Printed all double excitations greater than 0.059066
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204913 5.575971
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204912 5.575928
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 -106.948923415323605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8953 %
Double Excitation Contribution : 10.1047 %
||T1||/||T2|| : 2.9827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.878537 |
| 1 1 | 2 4 | 38 | | -0.311255 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.128982 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.068612 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.090995 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.076785 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.100271 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.090995 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.076785 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.100271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.189626
Printed all double excitations greater than 0.063576
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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= 0.248840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2017801609 5.4907174842
2 0.2447091611 6.6588750020
3 0.2488478478 6.7714943963
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.952054858528200
@@ 1 2 -106.909125858345092
@@ 1 3 -106.904987171631433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0014 %
Double Excitation Contribution (+/-): 1.5224 % / 2.4761 %
||T1||/||T2|| : 4.8999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.894612 |
| 1 1 | 2 4 | 38 | | -0.334697 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.059366 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.046317 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.046810 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047369 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051586 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.046317 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.046810 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047369 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195961
Printed all double excitations greater than 0.039993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9717 %
Double Excitation Contribution (+/-): 1.4823 % / 1.5460 %
||T1||/||T2|| : 5.6588
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 | 49 | | 0.625711 |
| 2 2 | 2 1 | 50 | | 0.270031 |
| 3 3 | 1 1 | 54 | | 0.625711 |
| 3 3 | 2 1 | 55 | | 0.270031 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.035734 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | -0.035734 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034877 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.058392 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035401 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035401 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196948
Printed all double excitations greater than 0.034804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8208 %
Double Excitation Contribution (+/-): 0.7809 % / 2.3984 %
||T1||/||T2|| : 5.5185
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 | 49 | | 0.634943 |
| 2 2 | 2 1 | 50 | | 0.261898 |
| 3 3 | 1 1 | 54 | | -0.634943 |
| 3 3 | 2 1 | 55 | | -0.261898 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.037266 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.037266 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036253 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.062406 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.037894 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.037784 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.037894 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.037784 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196795
Printed all double excitations greater than 0.035661
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= 0.248848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201780 5.490720
2 0.244709 6.658877
3 0.248848 6.771496
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 -106.904987105948905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0014 %
Double Excitation Contribution (+/-): 1.5224 % / 2.4761 %
||T1||/||T2|| : 4.8999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.894612 |
| 1 1 | 2 4 | 38 | | -0.334697 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.059366 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.046317 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.046810 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047369 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051586 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.046317 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.046810 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047369 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195961
Printed all double excitations greater than 0.039993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9717 %
Double Excitation Contribution (+/-): 1.4823 % / 1.5460 %
||T1||/||T2|| : 5.6588
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 | 49 | | 0.625711 |
| 2 2 | 2 1 | 50 | | 0.270031 |
| 3 3 | 1 1 | 54 | | 0.625711 |
| 3 3 | 2 1 | 55 | | 0.270031 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.035734 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | -0.035734 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034877 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.058392 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035401 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035401 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196948
Printed all double excitations greater than 0.034804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8208 %
Double Excitation Contribution (+/-): 0.7809 % / 2.3984 %
||T1||/||T2|| : 5.5185
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 | 49 | | 0.634943 |
| 2 2 | 2 1 | 50 | | 0.261898 |
| 3 3 | 1 1 | 54 | | -0.634943 |
| 3 3 | 2 1 | 55 | | -0.261898 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.037266 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.037266 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036253 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.062406 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.037894 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.037784 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.037894 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.037784 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196795
Printed all double excitations greater than 0.035661
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= 0.244709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201816 5.491691
2 0.244724 6.659277
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.909111086889340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0130 %
Double Excitation Contribution (+/-): 1.5175 % / 2.4695 %
||T1||/||T2|| : 4.9073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.894673 |
| 1 1 | 2 4 | 38 | | -0.334695 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.059275 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.046206 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.046698 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047306 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051522 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.046206 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.046698 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047306 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195972
Printed all double excitations greater than 0.039935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9781 %
Double Excitation Contribution (+/-): 1.4785 % / 1.5434 %
||T1||/||T2|| : 5.6649
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 | 49 | | 0.625739 |
| 2 2 | 2 1 | 50 | | 0.270018 |
| 3 3 | 1 1 | 54 | | 0.625739 |
| 3 3 | 2 1 | 55 | | 0.270018 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.035687 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | -0.035687 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034841 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.058276 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035344 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035344 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196955
Printed all double excitations greater than 0.034767
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202057 5.498244
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202059 5.498305
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 -106.951776038080652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1332 %
Double Excitation Contribution (+/-): 1.4602 % / 2.4066 %
||T1||/||T2|| : 4.9861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.894953 |
| 1 1 | 2 4 | 38 | | -0.335409 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.058502 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.044910 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.045567 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.046579 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.050849 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.044910 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.045567 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.046579 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.050849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196095
Printed all double excitations greater than 0.039328
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.278333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1881332576 5.1193663546
2 0.2669640298 7.2644607840
3 0.2782025899 7.5702775620
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.965701761854675
@@ 2 2 -106.886870989669646
@@ 2 3 -106.875632429528537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3840 %
Double Excitation Contribution : 10.6160 %
||T1||/||T2|| : 2.9017
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 | 21 | | 0.874382 |
| 1 2 | 2 1 | 22 | | -0.313295 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.113024 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.099718 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.086249 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116974 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.066484 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.094748 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.080119 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.102530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189086
Printed all double excitations greater than 0.065164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4608 %
Double Excitation Contribution : 9.5392 %
||T1||/||T2|| : 3.0795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.867657 |
| 2 1 | 2 4 | 17 | | 0.366379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.090929 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.074013 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.097030 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.087365 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.071975 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.095088 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.116473 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.067457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.190222
Printed all double excitations greater than 0.061771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7132 %
Double Excitation Contribution : 9.2868 %
||T1||/||T2|| : 3.1254
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 | 21 | | 0.276419 |
| 1 2 | 2 1 | 22 | | 0.832458 |
| 1 2 | 3 1 | 23 | | -0.323831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.089230 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.073066 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.105101 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.065149 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.080481 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.065229 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.086845 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.091757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.190487
Printed all double excitations greater than 0.060949
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= 0.278203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188134 5.119390
2 0.266965 7.264475
3 0.278203 7.570287
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 -106.875632076814512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3840 %
Double Excitation Contribution : 10.6160 %
||T1||/||T2|| : 2.9017
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 | 21 | | 0.874381 |
| 1 2 | 2 1 | 22 | | -0.313297 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.113024 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.099718 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.086249 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116974 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.066484 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.094748 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.080119 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.102530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189086
Printed all double excitations greater than 0.065164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4608 %
Double Excitation Contribution : 9.5392 %
||T1||/||T2|| : 3.0795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.867657 |
| 2 1 | 2 4 | 17 | | 0.366379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.090929 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.074013 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.097030 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.087365 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.071975 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.095088 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.116473 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.067457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.190222
Printed all double excitations greater than 0.061771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7132 %
Double Excitation Contribution : 9.2868 %
||T1||/||T2|| : 3.1254
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 | 21 | | 0.276420 |
| 1 2 | 2 1 | 22 | | 0.832458 |
| 1 2 | 3 1 | 23 | | -0.323831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.089230 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.073066 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.105101 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.065149 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.080481 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.065229 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.086845 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.091757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.190487
Printed all double excitations greater than 0.060949
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= 0.266965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188209 5.121438
2 0.267012 7.265755
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.886823433125784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4539 %
Double Excitation Contribution : 10.5461 %
||T1||/||T2|| : 2.9124
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 | 21 | | 0.874732 |
| 1 2 | 2 1 | 22 | | -0.313411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.112570 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.099215 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.085892 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116665 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.066530 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.094134 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.079695 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.102192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.189160
Printed all double excitations greater than 0.064950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5144 %
Double Excitation Contribution : 9.4856 %
||T1||/||T2|| : 3.0891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.867916 |
| 2 1 | 2 4 | 17 | | 0.366484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.090481 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.073680 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.096759 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.086867 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.071625 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.094813 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.116142 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.067481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.190278
Printed all double excitations greater than 0.061598
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188711 5.135098
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188709 5.135032
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 -106.965126076704607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8953 %
Double Excitation Contribution : 10.1047 %
||T1||/||T2|| : 2.9827
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 | 21 | | 0.876683 |
| 1 2 | 2 1 | 22 | | -0.314841 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.109633 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.096004 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.083632 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.114683 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.066773 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.090145 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.076902 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.099910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.189626
Printed all double excitations greater than 0.063576
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.273191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1869376812 5.0868330675
2 0.2654503160 7.2232705386
3 0.2736666168 7.4468474541
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.966897338191657
@@ 2 2 -106.888384703381647
@@ 2 3 -106.880168402671131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0656 %
Double Excitation Contribution (+/-): 1.1903 % / 2.7441 %
||T1||/||T2|| : 4.9413
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 | 21 | | 0.896985 |
| 1 2 | 2 1 | 22 | | -0.343493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.057431 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.050005 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.043222 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.050606 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.059178 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.046058 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.048444 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.041042 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.047389 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196026
Printed all double excitations greater than 0.039671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6018 %
Double Excitation Contribution (+/-): 0.9984 % / 2.3997 %
||T1||/||T2|| : 5.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.883754 |
| 2 1 | 2 4 | 17 | | 0.388130 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.042436 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.040433 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048259 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.042315 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.044235 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043818 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048321 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.058702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196572
Printed all double excitations greater than 0.036868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6216 %
Double Excitation Contribution (+/-): 1.0261 % / 2.3523 %
||T1||/||T2|| : 5.3478
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 | 21 | | 0.303643 |
| 1 2 | 2 1 | 22 | | 0.834734 |
| 1 2 | 3 1 | 23 | | -0.342404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.041645 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.049373 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.040403 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.043769 |
| 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | -0.040191 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | -0.046251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036761
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= 0.273667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186942 5.086956
2 0.265454 7.223381
3 0.273671 7.446962
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 -106.880164183144885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0656 %
Double Excitation Contribution (+/-): 1.1903 % / 2.7441 %
||T1||/||T2|| : 4.9413
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 | 21 | | 0.896984 |
| 1 2 | 2 1 | 22 | | -0.343495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.057431 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.050005 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.043222 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.050606 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.059178 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.046058 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.048444 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.041042 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.047389 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196026
Printed all double excitations greater than 0.039671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6018 %
Double Excitation Contribution (+/-): 0.9984 % / 2.3997 %
||T1||/||T2|| : 5.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.883754 |
| 2 1 | 2 4 | 17 | | 0.388130 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.042436 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.040433 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048259 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.042315 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.044235 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043818 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048321 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.058702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196572
Printed all double excitations greater than 0.036868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6216 %
Double Excitation Contribution (+/-): 1.0261 % / 2.3523 %
||T1||/||T2|| : 5.3478
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 | 21 | | 0.303646 |
| 1 2 | 2 1 | 22 | | 0.834733 |
| 1 2 | 3 1 | 23 | | -0.342404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.041645 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.049372 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.040403 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.043769 |
| 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | -0.040190 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | -0.046251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036761
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= 0.265454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186984 5.088087
2 0.265478 7.224024
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 -106.888357009334882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0867 %
Double Excitation Contribution (+/-): 1.1828 % / 2.7304 %
||T1||/||T2|| : 4.9552
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 | 21 | | 0.897079 |
| 1 2 | 2 1 | 22 | | -0.343544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.057264 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.049812 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.043081 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.050435 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.059065 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.045814 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.048223 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.040887 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.047259 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196048
Printed all double excitations greater than 0.039564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6173 %
Double Excitation Contribution (+/-): 0.9932 % / 2.3896 %
||T1||/||T2|| : 5.3443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.883863 |
| 2 1 | 2 4 | 17 | | 0.388067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.042258 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.040332 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048164 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.042125 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.044062 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043715 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048222 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.058581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196588
Printed all double excitations greater than 0.036784
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187427 5.100145
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187431 5.100252
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 -106.966404185060441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2831 %
Double Excitation Contribution (+/-): 1.1126 % / 2.6043 %
||T1||/||T2|| : 5.0896
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 | 21 | | 0.897634 |
| 1 2 | 2 1 | 22 | | -0.344740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.055657 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.047995 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.041770 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.048837 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.057969 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.043496 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.046180 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.039453 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.045960 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196248
Printed all double excitations greater than 0.038558
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.278333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1881332576 5.1193663546
2 0.2669640298 7.2644607840
3 0.2782025899 7.5702775620
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.965701761854675
@@ 3 2 -106.886870989669646
@@ 3 3 -106.875632429528537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3840 %
Double Excitation Contribution : 10.6160 %
||T1||/||T2|| : 2.9017
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 | 23 | | 0.874382 |
| 1 3 | 2 1 | 24 | | -0.313295 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.102530 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.099718 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.086249 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116974 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.066484 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.113024 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.094748 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.080119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189086
Printed all double excitations greater than 0.065164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4608 %
Double Excitation Contribution : 9.5392 %
||T1||/||T2|| : 3.0795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.867657 |
| 3 1 | 2 4 | 17 | | 0.366379 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.087365 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.071975 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.095088 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.090929 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.074013 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.097030 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.116473 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.067457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.190222
Printed all double excitations greater than 0.061771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7132 %
Double Excitation Contribution : 9.2868 %
||T1||/||T2|| : 3.1254
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 | 23 | | 0.276419 |
| 1 3 | 2 1 | 24 | | 0.832458 |
| 1 3 | 3 1 | 25 | | -0.323831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.091757 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.080481 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.065229 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.086845 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.089230 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.073066 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.105101 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.065149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.190487
Printed all double excitations greater than 0.060949
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= 0.278203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188134 5.119390
2 0.266965 7.264475
3 0.278203 7.570287
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 -106.875632076814512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3840 %
Double Excitation Contribution : 10.6160 %
||T1||/||T2|| : 2.9017
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 | 23 | | 0.874381 |
| 1 3 | 2 1 | 24 | | -0.313297 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.102530 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.099718 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.086249 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116974 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.066484 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.113024 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.094748 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.080119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189086
Printed all double excitations greater than 0.065164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4608 %
Double Excitation Contribution : 9.5392 %
||T1||/||T2|| : 3.0795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.867657 |
| 3 1 | 2 4 | 17 | | 0.366379 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.087365 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.071975 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.095088 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.090929 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.074013 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.097030 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.116473 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.067457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.190222
Printed all double excitations greater than 0.061771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7132 %
Double Excitation Contribution : 9.2868 %
||T1||/||T2|| : 3.1254
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 | 23 | | 0.276420 |
| 1 3 | 2 1 | 24 | | 0.832458 |
| 1 3 | 3 1 | 25 | | -0.323831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.091757 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.080481 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.065229 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.086845 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.089230 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.073066 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.105101 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.065149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.190487
Printed all double excitations greater than 0.060949
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= 0.266965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188209 5.121438
2 0.267012 7.265755
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.886823433125784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4539 %
Double Excitation Contribution : 10.5461 %
||T1||/||T2|| : 2.9124
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 | 23 | | 0.874732 |
| 1 3 | 2 1 | 24 | | -0.313411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.102192 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.099215 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.085892 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116665 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.066530 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.112570 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.094134 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.079695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.189160
Printed all double excitations greater than 0.064950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5144 %
Double Excitation Contribution : 9.4856 %
||T1||/||T2|| : 3.0891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.867916 |
| 3 1 | 2 4 | 17 | | 0.366484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.086867 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.071625 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.094813 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.090481 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.073680 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.096759 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.116142 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.067481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.190278
Printed all double excitations greater than 0.061598
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188711 5.135098
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188709 5.135032
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 -106.965126076704607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8953 %
Double Excitation Contribution : 10.1047 %
||T1||/||T2|| : 2.9827
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 | 23 | | 0.876683 |
| 1 3 | 2 1 | 24 | | -0.314841 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.099910 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.096004 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.083632 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.114683 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.066773 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.109633 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.090145 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.076902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.189626
Printed all double excitations greater than 0.063576
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.273191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1869376812 5.0868330675
2 0.2654503160 7.2232705386
3 0.2736666168 7.4468474541
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.966897338191643
@@ 3 2 -106.888384703381647
@@ 3 3 -106.880168402671131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0656 %
Double Excitation Contribution (+/-): 1.1903 % / 2.7441 %
||T1||/||T2|| : 4.9413
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 | 23 | | 0.896985 |
| 1 3 | 2 1 | 24 | | -0.343493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052517 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.050005 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.043222 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.059178 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.057431 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.048444 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.041042 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.050606 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.046058 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.047389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196026
Printed all double excitations greater than 0.039671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6018 %
Double Excitation Contribution (+/-): 0.9984 % / 2.3997 %
||T1||/||T2|| : 5.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.883754 |
| 3 1 | 2 4 | 17 | | 0.388130 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.044235 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048321 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.042436 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040433 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048259 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.058702 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043818 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.042315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196572
Printed all double excitations greater than 0.036868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6216 %
Double Excitation Contribution (+/-): 1.0261 % / 2.3523 %
||T1||/||T2|| : 5.3478
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 | 23 | | 0.303643 |
| 1 3 | 2 1 | 24 | | 0.834734 |
| 1 3 | 3 1 | 25 | | -0.342404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | -0.046251 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.040403 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.043769 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.041645 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.049373 |
| 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | -0.040191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036761
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= 0.273667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186942 5.086956
2 0.265454 7.223381
3 0.273671 7.446962
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 -106.880164183144885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0656 %
Double Excitation Contribution (+/-): 1.1903 % / 2.7441 %
||T1||/||T2|| : 4.9413
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 | 23 | | 0.896984 |
| 1 3 | 2 1 | 24 | | -0.343495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052516 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.050005 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.043222 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.059178 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.057431 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.048444 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.041042 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.050606 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.046058 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.047389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196026
Printed all double excitations greater than 0.039671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6018 %
Double Excitation Contribution (+/-): 0.9984 % / 2.3997 %
||T1||/||T2|| : 5.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.883754 |
| 3 1 | 2 4 | 17 | | 0.388130 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.044235 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048321 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.042436 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040433 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048259 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.058702 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043818 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.042315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196572
Printed all double excitations greater than 0.036868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6216 %
Double Excitation Contribution (+/-): 1.0261 % / 2.3523 %
||T1||/||T2|| : 5.3478
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 | 23 | | 0.303646 |
| 1 3 | 2 1 | 24 | | 0.834733 |
| 1 3 | 3 1 | 25 | | -0.342404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | -0.046251 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.040403 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.043769 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.041645 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.049372 |
| 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | -0.040190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036761
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= 0.265454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186984 5.088087
2 0.265478 7.224024
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 -106.888357009334882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0867 %
Double Excitation Contribution (+/-): 1.1828 % / 2.7304 %
||T1||/||T2|| : 4.9552
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 | 23 | | 0.897079 |
| 1 3 | 2 1 | 24 | | -0.343544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052390 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.049812 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.043081 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.059065 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.057264 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.048223 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.040887 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.050435 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.045814 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.047259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196048
Printed all double excitations greater than 0.039564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6173 %
Double Excitation Contribution (+/-): 0.9932 % / 2.3896 %
||T1||/||T2|| : 5.3443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.883863 |
| 3 1 | 2 4 | 17 | | 0.388067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.044062 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048222 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.042258 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040332 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048164 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.058581 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043715 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.042125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196588
Printed all double excitations greater than 0.036784
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187427 5.100145
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187431 5.100252
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 -106.966404185060441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2831 %
Double Excitation Contribution (+/-): 1.1126 % / 2.6043 %
||T1||/||T2|| : 5.0896
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 | 23 | | 0.897634 |
| 1 3 | 2 1 | 24 | | -0.344740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051179 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.047995 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.041770 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.057969 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.055657 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.046180 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.039453 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.048837 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.043496 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.045960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196248
Printed all double excitations greater than 0.038558
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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= 0.353564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2500657109 6.8046341368
2 0.2516011317 6.8464150618
3 0.3508686834 9.5476225516
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.903769308538472
@@ 4 2 -106.902233887749830
@@ 4 3 -106.802966336016866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9099 %
Double Excitation Contribution : 10.0901 %
||T1||/||T2|| : 2.9851
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 | 14 | | 0.615833 |
| 2 3 | 2 1 | 15 | | 0.247544 |
| 3 2 | 1 1 | 9 | | 0.615833 |
| 3 2 | 2 1 | 10 | | 0.247544 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.075081 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.068368 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079532 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.066526 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.070342 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.075081 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.066526 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070342 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.068368 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.189642
Printed all double excitations greater than 0.063530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1049 %
Double Excitation Contribution : 9.8951 %
||T1||/||T2|| : 3.0176
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 | 14 | | -0.617346 |
| 2 3 | 2 1 | 15 | | -0.246200 |
| 3 2 | 1 1 | 9 | | 0.617347 |
| 3 2 | 2 1 | 10 | | 0.246201 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.075106 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.066684 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079059 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.066684 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.070504 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.075106 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.066684 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070504 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.066684 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.079059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.189847
Printed all double excitations greater than 0.062913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9780 %
Double Excitation Contribution : 10.0220 %
||T1||/||T2|| : 2.9963
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 | 14 | | -0.256592 |
| 2 3 | 2 1 | 15 | | 0.613522 |
| 3 2 | 1 1 | 9 | | -0.256581 |
| 3 2 | 2 1 | 10 | | 0.613495 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | 0.075401 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.070001 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | 0.075404 |
| 3 1 2 1 | 5 8 1 3 | 13 32 | 1727 | -0.064329 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078890 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.070004 |
| 4 2 1 2 | 2 1 1 1 | 2 49 | 2022 | -0.064332 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.189713
Printed all double excitations greater than 0.063315
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= 0.350869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250081 6.805060
2 0.251618 6.846876
3 0.350888 9.548157
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 -106.802946689204305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9234 %
Double Excitation Contribution : 10.0766 %
||T1||/||T2|| : 2.9873
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 | 14 | | 0.615883 |
| 2 3 | 2 1 | 15 | | 0.247559 |
| 3 2 | 1 1 | 9 | | 0.615883 |
| 3 2 | 2 1 | 10 | | 0.247559 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.075018 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.068293 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079486 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.066449 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.070298 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.075018 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.066449 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070298 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.068293 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.189656
Printed all double excitations greater than 0.063487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1190 %
Double Excitation Contribution : 9.8810 %
||T1||/||T2|| : 3.0200
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 | 14 | | -0.617401 |
| 2 3 | 2 1 | 15 | | -0.246210 |
| 3 2 | 1 1 | 9 | | 0.617401 |
| 3 2 | 2 1 | 10 | | 0.246210 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.075041 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.066603 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079014 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.066603 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.070458 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.075041 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.066603 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070458 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.066603 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.079014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.189862
Printed all double excitations greater than 0.062868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9921 %
Double Excitation Contribution : 10.0079 %
||T1||/||T2|| : 2.9987
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 | 14 | | -0.256627 |
| 2 3 | 2 1 | 15 | | 0.613565 |
| 3 2 | 1 1 | 9 | | -0.256616 |
| 3 2 | 2 1 | 10 | | 0.613539 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | 0.075341 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.069959 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | 0.075344 |
| 3 1 2 1 | 5 8 1 3 | 13 32 | 1727 | -0.064262 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078851 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.069962 |
| 4 2 1 2 | 2 1 1 1 | 2 49 | 2022 | -0.064264 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.189728
Printed all double excitations greater than 0.063270
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= 0.251618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250488 6.816130
2 0.251996 6.857158
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= 0.251996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250487 6.816089
2 0.251995 6.857119
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.901840509346741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3896 %
Double Excitation Contribution : 9.6104 %
||T1||/||T2|| : 3.0668
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 | 14 | | 0.617587 |
| 2 3 | 2 1 | 15 | | 0.247896 |
| 3 2 | 1 1 | 9 | | 0.617587 |
| 3 2 | 2 1 | 10 | | 0.247896 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.072641 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.065889 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.077958 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.063719 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068605 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.072641 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.063719 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068605 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.065889 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.190147
Printed all double excitations greater than 0.062001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6008 %
Double Excitation Contribution : 9.3992 %
||T1||/||T2|| : 3.1047
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 | 14 | | -0.619079 |
| 2 3 | 2 1 | 15 | | -0.246705 |
| 3 2 | 1 1 | 9 | | 0.619079 |
| 3 2 | 2 1 | 10 | | 0.246705 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.072678 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.063776 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.077456 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.063776 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.068736 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.072678 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.063776 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068736 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.063776 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190369
Printed all double excitations greater than 0.061316
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250490 6.816173
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 -106.903345253550626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3941 %
Double Excitation Contribution : 9.6059 %
||T1||/||T2|| : 3.0676
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 | 14 | | 0.617593 |
| 2 3 | 2 1 | 15 | | 0.247917 |
| 3 2 | 1 1 | 9 | | 0.617593 |
| 3 2 | 2 1 | 10 | | 0.247917 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.072614 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.065842 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.077943 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.063684 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068589 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.072614 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.063684 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068589 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.065842 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.190152
Printed all double excitations greater than 0.061987
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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= 0.352681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2485183658 6.7625287350
2 0.2513469964 6.8394996898
3 0.3503816257 9.5343690383
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.905316653629711
@@ 4 2 -106.902488023001922
@@ 4 3 -106.803453393683881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6238 %
Double Excitation Contribution (+/-): 0.8334 % / 2.5428 %
||T1||/||T2|| : 5.3497
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 | 14 | | 0.634376 |
| 2 3 | 2 1 | 15 | | 0.261569 |
| 3 2 | 1 1 | 9 | | 0.634376 |
| 3 2 | 2 1 | 10 | | 0.261569 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.038568 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040501 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.038568 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5128 %
Double Excitation Contribution (+/-): 0.8645 % / 2.6227 %
||T1||/||T2|| : 5.2608
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 | 14 | | 0.638728 |
| 2 3 | 2 1 | 15 | | 0.254843 |
| 3 2 | 1 1 | 9 | | -0.638728 |
| 3 2 | 2 1 | 10 | | -0.254843 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.038969 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.041257 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.038969 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.041257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196482
Printed all double excitations greater than 0.037348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1928 %
Double Excitation Contribution (+/-): 1.1742 % / 2.6330 %
||T1||/||T2|| : 5.0266
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 | 14 | | -0.271548 |
| 2 3 | 2 1 | 15 | | 0.630444 |
| 3 2 | 1 1 | 9 | | -0.271552 |
| 3 2 | 2 1 | 10 | | 0.630455 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.041660 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.040006 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.041659 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.040005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196156
Printed all double excitations greater than 0.039024
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= 0.350382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248531 6.762884
2 0.251366 6.840005
3 0.350401 9.534894
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 -106.803434101291487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6285 %
Double Excitation Contribution (+/-): 0.8322 % / 2.5394 %
||T1||/||T2|| : 5.3535
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 | 14 | | 0.634390 |
| 2 3 | 2 1 | 15 | | 0.261585 |
| 3 2 | 1 1 | 9 | | 0.634390 |
| 3 2 | 2 1 | 10 | | 0.261585 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.038536 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040480 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.038536 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196600
Printed all double excitations greater than 0.036723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5177 %
Double Excitation Contribution (+/-): 0.8631 % / 2.6192 %
||T1||/||T2|| : 5.2647
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 | 14 | | 0.638737 |
| 2 3 | 2 1 | 15 | | 0.254868 |
| 3 2 | 1 1 | 9 | | -0.638737 |
| 3 2 | 2 1 | 10 | | -0.254868 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.038939 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.041233 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.038939 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.041233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196487
Printed all double excitations greater than 0.037322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1984 %
Double Excitation Contribution (+/-): 1.1722 % / 2.6294 %
||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 | 14 | | -0.271583 |
| 2 3 | 2 1 | 15 | | 0.630452 |
| 3 2 | 1 1 | 9 | | -0.271587 |
| 3 2 | 2 1 | 10 | | 0.630463 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.041611 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.039987 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.041611 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.039986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
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
CC3 excitation energies with Omega= 0.251366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248844 6.771387
2 0.251736 6.850076
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= 0.251736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248847 6.771469
2 0.251739 6.850158
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 -106.902096353932478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8165 %
Double Excitation Contribution (+/-): 0.7820 % / 2.4016 %
||T1||/||T2|| : 5.5147
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 | 14 | | 0.635016 |
| 2 3 | 2 1 | 15 | | 0.261710 |
| 3 2 | 1 1 | 9 | | 0.635016 |
| 3 2 | 2 1 | 10 | | 0.261710 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.037301 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039614 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.037301 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.035685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7068 %
Double Excitation Contribution (+/-): 0.8104 % / 2.4828 %
||T1||/||T2|| : 5.4190
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 | 14 | | 0.639381 |
| 2 3 | 2 1 | 15 | | 0.254999 |
| 3 2 | 1 1 | 9 | | -0.639381 |
| 3 2 | 2 1 | 10 | | -0.254999 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.037670 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.040358 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.037670 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196679
Printed all double excitations greater than 0.036294
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248848 6.771512
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.904986520497019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8204 %
Double Excitation Contribution (+/-): 0.7810 % / 2.3987 %
||T1||/||T2|| : 5.5182
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 | 14 | | 0.635030 |
| 2 3 | 2 1 | 15 | | 0.261713 |
| 3 2 | 1 1 | 9 | | 0.635030 |
| 3 2 | 2 1 | 10 | | 0.261713 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.037272 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039587 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.037272 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196795
Printed all double excitations greater than 0.035663
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9339065624
Total MP2 energy: -107.1502083771
Total CC2 energy: -107.1556343583
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1685551 | 4.58662 | 36993.568 | 91.08 |
| ^1A1 | 2 | 0.2187895 | 5.95356 | 48018.735 | 92.04 |
| ^1A1 | 3 | 0.2230634 | 6.06986 | 48956.752 | 90.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1671799 | 4.54920 | 36691.752 | 96.57 |
| ^3A1 | 2 | 0.2149707 | 5.84965 | 47180.608 | 97.19 |
| ^3A1 | 3 | 0.2182514 | 5.93892 | 47900.638 | 97.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1533924 | 4.17402 | 33665.731 | 90.72 |
| ^1B1 | 2 | 0.2346671 | 6.38562 | 51503.476 | 91.42 |
| ^1B1 | 3 | 0.2453342 | 6.67588 | 53844.635 | 91.82 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1531789 | 4.16821 | 33618.890 | 96.61 |
| ^3B1 | 2 | 0.2338168 | 6.36248 | 51316.860 | 96.89 |
| ^3B1 | 3 | 0.2415156 | 6.57197 | 53006.537 | 96.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1533924 | 4.17402 | 33665.731 | 90.72 |
| ^1B2 | 2 | 0.2346671 | 6.38562 | 51503.476 | 91.42 |
| ^1B2 | 3 | 0.2453342 | 6.67588 | 53844.635 | 91.82 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1531789 | 4.16821 | 33618.890 | 96.61 |
| ^3B2 | 2 | 0.2338168 | 6.36248 | 51316.860 | 96.89 |
| ^3B2 | 3 | 0.2415156 | 6.57197 | 53006.537 | 96.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2187902 | 5.95358 | 48018.893 | 91.01 |
| ^1A2 | 2 | 0.2204918 | 5.99989 | 48392.360 | 91.45 |
| ^1A2 | 3 | 0.3159965 | 8.59870 | 69353.206 | 91.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2182516 | 5.93893 | 47900.681 | 97.02 |
| ^3A2 | 2 | 0.2199744 | 5.98581 | 48278.799 | 96.85 |
| ^3A2 | 3 | 0.3158888 | 8.59577 | 69329.582 | 96.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9870792572
2 ^1A1 -106.9368449025
3 ^1A1 -106.9325709804
1 ^3A1 -106.9884544315
2 ^3A1 -106.9406636910
3 ^3A1 -106.9373829907
1 ^1B1 -107.0022419984
2 ^1B1 -106.9209672523
3 ^1B1 -106.9103001458
1 ^3B1 -107.0024554227
2 ^3B1 -106.9218175391
3 ^3B1 -106.9141188010
1 ^1B2 -107.0022419984
2 ^1B2 -106.9209672523
3 ^1B2 -106.9103001458
1 ^3B2 -107.0024554227
2 ^3B2 -106.9218175391
3 ^3B2 -106.9141188010
1 ^1A2 -106.9368441799
2 ^1A2 -106.9351425423
3 ^1A2 -106.8396378987
1 ^3A2 -106.9373827951
2 ^3A2 -106.9356599644
3 ^3A2 -106.8397455375
Total SCF energy: -106.9339065624
Total RSTAR energy: -107.1556343583
Total CCSD energy: -107.1495649380
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2097504 | 5.70760 | 46034.884 | 95.25 |
| ^1A1 | 2 | 0.2516596 | 6.84800 | 55232.888 | 95.27 |
| ^1A1 | 3 | 0.2704996 | 7.36067 | 59367.808 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2051142 | 5.58144 | 45017.366 | 98.39 |
| ^3A1 | 2 | 0.2438348 | 6.63508 | 53515.554 | 98.55 |
| ^3A1 | 3 | 0.2488398 | 6.77128 | 54614.026 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1922718 | 5.23198 | 42198.788 | 95.02 |
| ^1B1 | 2 | 0.2688988 | 7.31711 | 59016.463 | 95.19 |
| ^1B1 | 3 | 0.2783327 | 7.57382 | 61086.973 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1900112 | 5.17047 | 41702.647 | 98.36 |
| ^3B1 | 2 | 0.2663571 | 7.24794 | 58458.621 | 98.45 |
| ^3B1 | 3 | 0.2731906 | 7.43389 | 59958.395 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1922718 | 5.23198 | 42198.788 | 95.02 |
| ^1B2 | 2 | 0.2688988 | 7.31711 | 59016.463 | 95.19 |
| ^1B2 | 3 | 0.2783327 | 7.57382 | 61086.973 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1900112 | 5.17047 | 41702.647 | 98.36 |
| ^3B2 | 2 | 0.2663571 | 7.24794 | 58458.621 | 98.45 |
| ^3B2 | 3 | 0.2731906 | 7.43389 | 59958.395 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2516591 | 6.84799 | 55232.788 | 94.92 |
| ^1A2 | 2 | 0.2528933 | 6.88158 | 55503.661 | 95.19 |
| ^1A2 | 3 | 0.3535642 | 9.62097 | 77598.375 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2488352 | 6.77115 | 54613.009 | 98.47 |
| ^3A2 | 2 | 0.2524071 | 6.86835 | 55396.959 | 98.40 |
| ^3A2 | 3 | 0.3526808 | 9.59693 | 77404.496 | 98.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9398145715
2 ^1A1 -106.8979053815
3 ^1A1 -106.8790653010
1 ^3A1 -106.9444507254
2 ^3A1 -106.9057301294
3 ^3A1 -106.9007251242
1 ^1B1 -106.9572931113
2 ^1B1 -106.8806661461
3 ^1B1 -106.8712322063
1 ^3B1 -106.9595536955
2 ^3B1 -106.8832078599
3 ^3B1 -106.8763743877
1 ^1B2 -106.9572931113
2 ^1B2 -106.8806661461
3 ^1B2 -106.8712322063
1 ^3B2 -106.9595536955
2 ^3B2 -106.8832078599
3 ^3B2 -106.8763743877
1 ^1A2 -106.8979058358
2 ^1A2 -106.8966716499
3 ^1A2 -106.7960007222
1 ^3A2 -106.9007297587
2 ^3A2 -106.8971578200
3 ^3A2 -106.7968840988
Total SCF energy: -106.9339065624
Total RSTAR energy: -107.1495649380
Total CC3 energy: -107.1538350194
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2049116 | 5.57593 | 44972.898 | 89.90 |
| ^1A1 | 2 | 0.2504875 | 6.81611 | 54975.650 | 91.28 |
| ^1A1 | 3 | 0.2626981 | 7.14838 | 57655.577 | 88.35 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2020590 | 5.49830 | 44346.820 | 96.13 |
| ^3A1 | 2 | 0.2447239 | 6.65928 | 53710.694 | 96.98 |
| ^3A1 | 3 | 0.2488479 | 6.77150 | 54615.804 | 96.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1887089 | 5.13503 | 41416.825 | 89.90 |
| ^1B1 | 2 | 0.2670116 | 7.26575 | 58602.269 | 90.51 |
| ^1B1 | 3 | 0.2782029 | 7.57029 | 61058.488 | 90.71 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1874308 | 5.10025 | 41136.313 | 96.28 |
| ^3B1 | 2 | 0.2654780 | 7.22402 | 58265.688 | 96.62 |
| ^3B1 | 3 | 0.2736708 | 7.44696 | 60063.805 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1887089 | 5.13503 | 41416.825 | 89.90 |
| ^1B2 | 2 | 0.2670116 | 7.26575 | 58602.269 | 90.51 |
| ^1B2 | 3 | 0.2782029 | 7.57029 | 61058.488 | 90.71 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1874308 | 5.10025 | 41136.313 | 96.28 |
| ^3B2 | 2 | 0.2654780 | 7.22402 | 58265.688 | 96.62 |
| ^3B2 | 3 | 0.2736708 | 7.44696 | 60063.805 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2504898 | 6.81617 | 54976.149 | 90.39 |
| ^1A2 | 2 | 0.2519945 | 6.85712 | 55306.402 | 90.60 |
| ^1A2 | 3 | 0.3508883 | 9.54816 | 77011.086 | 89.99 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2488485 | 6.77151 | 54615.932 | 96.82 |
| ^3A2 | 2 | 0.2517387 | 6.85016 | 55250.250 | 96.71 |
| ^3A2 | 3 | 0.3504009 | 9.53489 | 76904.112 | 96.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9489234153
2 ^1A1 -106.9033475264
3 ^1A1 -106.8911368779
1 ^3A1 -106.9517760381
2 ^3A1 -106.9091110869
3 ^3A1 -106.9049871059
1 ^1B1 -106.9651260767
2 ^1B1 -106.8868234331
3 ^1B1 -106.8756320768
1 ^3B1 -106.9664041851
2 ^3B1 -106.8883570093
3 ^3B1 -106.8801641831
1 ^1B2 -106.9651260767
2 ^1B2 -106.8868234331
3 ^1B2 -106.8756320768
1 ^3B2 -106.9664041851
2 ^3B2 -106.8883570093
3 ^3B2 -106.8801641831
1 ^1A2 -106.9033452536
2 ^1A2 -106.9018405093
3 ^1A2 -106.8029466892
1 ^3A2 -106.9049865205
2 ^3A2 -106.9020963539
3 ^3A2 -106.8034341013
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 986.185 137.581
Date and time (Linux) : Wed Oct 9 16:45:36 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 minutes 26 seconds
Total wall time used in DALTON: 2 minutes 18 seconds
Date and time (Linux) : Wed Oct 9 16:45:36 2019
Host name : nazare070.cluster
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