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BSE-PES/Data/diatomics/LIF/DZ/lif_lif-18.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:39:12 2019
Host name : nazare065.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 1.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.48545441 Isotope 1
3 : 0.00000000 0.00000000 -1.31454559 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 -1.3145455933
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4854544067
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 : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.648794 0.000000 1.000000 0.000000
IC 4.648794 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 108711.85 MHz ( 3.626237 cm-1)
@ Nuclear repulsion energy : 15.000000000000 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 0.42545288 1.08139329 3.60713973
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 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
-26.383914 -2.750428 -1.457488 -0.612589 -0.179786
-0.104995
Huckel EWMO eigenvalues for symmetry : 2
-0.743120 -0.116880
Huckel EWMO eigenvalues for symmetry : 3
-0.743120 -0.116880
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:39:12 2019
Host name : nazare065.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 -106.312291778 1.59D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.954421
@ MULPOP Li 0.58; F -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.421320635 5.29D-01 -1.09D-01 4 1 1 0
Virial theorem: -V/T = 1.978639
@ MULPOP Li 0.55; F -0.55;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.439942362 1.82D-01 -1.86D-02 4 1 1 0
Virial theorem: -V/T = 1.970767
@ MULPOP Li 0.61; F -0.61;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.444726874 6.26D-02 -4.78D-03 4 1 1 0
Virial theorem: -V/T = 1.973430
@ MULPOP Li 0.60; F -0.60;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.445715296 1.62D-02 -9.88D-04 4 1 1 0
Virial theorem: -V/T = 1.973262
@ MULPOP Li 0.60; F -0.60;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -106.445801372 3.91D-03 -8.61D-05 4 1 1 0
Virial theorem: -V/T = 1.973242
@ MULPOP Li 0.60; F -0.60;
-----------------------------------------------------------------------------
@ 7 -106.445804847 9.62D-04 -3.47D-06 4 1 1 0
Virial theorem: -V/T = 1.973290
@ MULPOP Li 0.60; F -0.60;
-----------------------------------------------------------------------------
@ 8 -106.445805003 1.36D-04 -1.56D-07 4 1 1 0
Virial theorem: -V/T = 1.973283
@ MULPOP Li 0.60; F -0.60;
-----------------------------------------------------------------------------
@ 9 -106.445805007 1.54D-05 -4.34D-09 4 1 1 0
Virial theorem: -V/T = 1.973283
@ MULPOP Li 0.60; F -0.60;
-----------------------------------------------------------------------------
@ 10 -106.445805007 3.77D-06 -3.71D-11 4 1 1 0
Virial theorem: -V/T = 1.973283
@ MULPOP Li 0.60; F -0.60;
-----------------------------------------------------------------------------
@ 11 -106.445805007 8.14D-07 -1.85D-12 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.445805006943 8.14D-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 -26.10824083 -2.51915587 -1.38119557 -0.46908277 0.01437499
0.08164193 0.15427687 0.33846215 0.37965109 0.49481867
0.78825114 1.99310866 2.48665538 4.06805056 4.20782487
8.27979612
2 B1 -0.57109158 0.05450643 0.24425864 0.44416473 1.83727095
3.99549246
3 B2 -0.57109158 0.05450643 0.24425864 0.44416473 1.83727095
3.99549246
4 A2 0.37965109 4.06805056
E(LUMO) : 0.01437499 au (symmetry 1)
- E(HOMO) : -0.46908277 au (symmetry 1)
------------------------------------------
gap : 0.48345776 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.033 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.445805006943
@ Nuclear repulsion: 15.000000000000
@ Electronic energy: -121.445805006943
@ Final gradient norm: 0.000000813793
Date and time (Linux) : Wed Oct 9 16:39:12 2019
Host name : nazare065.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 0.0006 0.9169 0.4208 -0.5344 0.1398 -0.2250 0.1544
2 Li :s 0.0019 -0.0188 0.0864 -0.3773 0.0385 -0.3084 0.7660
3 Li :s -0.0002 -0.0038 0.0133 -0.1035 -0.9467 0.6886 -1.4448
4 Li :pz 0.0006 0.0019 -0.0623 0.1212 0.0576 -0.3570 -0.7705
5 Li :pz -0.0002 -0.0011 0.0193 -0.0932 0.5371 1.0059 0.4031
6 Li :dxx -0.0003 0.0042 -0.0275 0.1035 0.0269 0.0692 0.1928
7 Li :dyy -0.0003 0.0042 -0.0275 0.1035 0.0269 0.0692 0.1928
8 Li :dzz -0.0002 0.0051 -0.0340 0.0685 0.0184 -0.0516 0.2529
9 F :s 1.0009 -0.0046 0.0049 0.0147 -0.0073 -0.0070 -0.0194
10 F :s 0.0063 0.2156 -0.9468 0.0874 0.0071 -0.0883 -0.0586
11 F :s -0.0034 -0.0547 -0.0292 -0.0325 0.0874 0.0971 0.2547
12 F :pz -0.0006 -0.1386 0.0124 -1.0487 0.0692 -0.1286 0.0146
13 F :pz 0.0005 0.0470 0.0124 -0.0111 -0.0286 -0.0033 -0.1734
16 F :dzz -0.0007 0.0103 -0.0059 0.0134 0.0016 -0.0027 -0.0031
Orbital 8 9 10 11 12 13 14
1 Li :s -0.4175 0.0000 0.4248 -1.6307 0.9299 -1.6180 0.0000
2 Li :s -0.7720 0.0000 0.9376 -5.3328 1.7959 -3.3542 0.0000
3 Li :s 0.6734 -0.0000 -0.5749 -0.0918 -0.0593 0.4356 -0.0000
4 Li :pz -0.8089 -0.0000 1.3335 -0.5561 -0.4631 -0.9445 0.0000
5 Li :pz 0.4604 0.0000 -0.4660 0.2301 0.0590 0.3288 -0.0000
6 Li :dxx -0.2515 -0.4996 -0.2246 1.3483 -0.3173 0.6026 0.0387
7 Li :dyy -0.2515 0.4996 -0.2246 1.3483 -0.3173 0.6026 -0.0387
8 Li :dzz 0.3369 -0.0000 0.6839 1.2223 -0.7683 0.4334 -0.0000
9 F :s 0.0111 0.0000 0.0558 -0.0137 -0.1305 -0.7455 0.0000
10 F :s 0.2201 0.0000 -0.1158 0.0844 -0.5799 -2.9842 0.0000
11 F :s 0.1152 0.0000 -1.2032 0.8143 0.8468 4.9590 -0.0000
12 F :pz -0.1848 -0.0000 -0.1375 -0.1140 -1.3301 0.2300 -0.0000
13 F :pz -0.0745 0.0000 -0.2340 -0.2195 2.2399 -0.6788 0.0000
14 F :dxx 0.0008 -0.0058 0.0179 -0.0055 -0.0529 -0.1169 -0.5010
15 F :dyy 0.0008 0.0058 0.0179 -0.0055 -0.0529 -0.1169 0.5010
16 F :dzz 0.0071 -0.0000 0.0183 0.0054 0.0148 -0.2052 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1602 0.1554 1.2417 0.7839 -0.6896 0.1282
2 Li :px 0.0395 -1.0839 -0.6915 -0.2959 0.2256 -0.0672
3 Li :dxz -0.0244 0.0899 -0.3412 1.1300 -0.4666 0.0094
4 F :px -0.8942 0.0897 -0.2298 -0.2786 -1.4207 0.0719
5 F :px -0.0507 -0.0299 -0.1072 -0.4918 2.1620 -0.1054
6 F :dxz 0.0231 -0.0012 -0.0016 0.0100 0.0175 1.0023
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1602 0.1554 1.2417 0.7839 -0.6896 0.1282
2 Li :py 0.0395 -1.0839 -0.6915 -0.2959 0.2256 -0.0672
3 Li :dyz -0.0244 0.0899 -0.3412 1.1300 -0.4666 0.0094
4 F :py -0.8942 0.0897 -0.2298 -0.2786 -1.4207 0.0719
5 F :py -0.0507 -0.0299 -0.1072 -0.4918 2.1620 -0.1054
6 F :dyz 0.0231 -0.0012 -0.0016 0.0100 0.0175 1.0023
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9992 -0.0774
2 F :dxy -0.0116 1.0021
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 16:39:12 2019
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 : -106.6561383896497546
Iter. 1: Coupled cluster CC2 energy : -106.6557967772832995
Iter. 2: Coupled cluster CC2 energy : -106.6595297060094936
Iter. 3: Coupled cluster CC2 energy : -106.6609653953482990
Iter. 4: Coupled cluster CC2 energy : -106.6613456295156652
Iter. 5: Coupled cluster CC2 energy : -106.6614359870614237
Iter. 6: Coupled cluster CC2 energy : -106.6615238603185958
Iter. 7: Coupled cluster CC2 energy : -106.6615548052381968
Iter. 8: Coupled cluster CC2 energy : -106.6615534862323500
Iter. 9: Coupled cluster CC2 energy : -106.6615524293538755
Iter. 10: Coupled cluster CC2 energy : -106.6615521210923418
Iter. 11: Coupled cluster CC2 energy : -106.6615510670249449
Iter. 12: Coupled cluster CC2 energy : -106.6615507578174658
Iter. 13: Coupled cluster CC2 energy : -106.6615507126808353
Iter. 14: Coupled cluster CC2 energy : -106.6615506272936358
Iter. 15: Coupled cluster CC2 energy : -106.6615506009376730
Iter. 16: Coupled cluster CC2 energy : -106.6615506021371118
CC2 energy converged to within 0.10D-07 is -106.661550602137
Final 2-norm of the CC vector function: 2.96266757D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.4458050069
Total MP2 energy: -106.6561383896
Total CC2 energy: -106.6615506021
+--------------------------------------------+
! 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. 38
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1441935720 3.9237066877
2 0.2347382139 6.3875517285
3 0.2925759250 7.9613959060
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.517357030157967
@@ 1 2 -106.426812388187969
@@ 1 3 -106.368974677130112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8639 %
Double Excitation Contribution : 9.1361 %
||T1||/||T2|| : 3.1537
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 | | 0.855193 |
| 1 1 | 2 4 | 38 | | -0.266337 |
| 1 1 | 3 4 | 39 | | -0.305706 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.091892 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.115018 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.082636 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.082781 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.073403 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.082781 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.073403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190645
Printed all double excitations greater than 0.060452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7483 %
Double Excitation Contribution : 8.2517 %
||T1||/||T2|| : 3.3345
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 | | 0.221530 |
| 1 1 | 2 4 | 38 | | 0.899443 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.109752 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.075335 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.061777 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.076772 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.080589 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.060511 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.076772 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.080589 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.060511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.191571
Printed all double excitations greater than 0.057452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4497 %
Double Excitation Contribution : 9.5503 %
||T1||/||T2|| : 3.0775
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 | | 0.339267 |
| 1 1 | 3 4 | 39 | | 0.880355 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.093349 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.107362 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.091134 |
| 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | 0.062795 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.086380 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.076899 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.086380 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.076899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190210
Printed all double excitations greater than 0.061807
--------------------------
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. 38
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1449263957 3.9436478353
2 0.2326874610 6.3317479028
3 0.2919572180 7.9445600320
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.516624206446451
@@ 1 2 -106.428863141111691
@@ 1 3 -106.369593384133495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2241 %
Double Excitation Contribution (+/-): 0.9156 % / 1.8603 %
||T1||/||T2|| : 5.9181
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 | | 0.876592 |
| 1 1 | 2 4 | 38 | | -0.300964 |
| 1 1 | 3 4 | 39 | | -0.314300 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.037012 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042185 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.036328 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.043068 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.033993 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.037650 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.036328 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.043068 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.033993 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.037650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197205
Printed all double excitations greater than 0.033322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9241 %
Double Excitation Contribution (+/-): 0.9659 % / 2.1100 %
||T1||/||T2|| : 5.6135
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 | | 0.247699 |
| 1 1 | 2 4 | 38 | | 0.915746 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.061302 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.045512 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.035530 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.039232 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.035999 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.040979 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.035530 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.039232 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.035999 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.040979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4721 %
Double Excitation Contribution (+/-): 1.0785 % / 2.4493 %
||T1||/||T2|| : 5.2293
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 | | 0.350131 |
| 1 1 | 3 4 | 39 | | 0.907359 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.050387 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.048960 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.042289 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (+) 1264 | 0.039016 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.044659 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.039532 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (+) 1524 | 0.039016 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.044659 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.039532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196440
Printed all double excitations greater than 0.037565
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 21
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 0.2217311566 6.0336116932
2 0.2949831826 8.0269007171
3 0.3370892818 9.1726659598
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.439819445550967
@@ 2 2 -106.366567419540402
@@ 2 3 -106.324461320347595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7618 %
Double Excitation Contribution : 9.2382 %
||T1||/||T2|| : 3.1344
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 | | 0.914593 |
| 2 1 | 2 4 | 17 | | -0.252283 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.088276 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.084477 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.061587 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.086084 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.083045 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.061507 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.101664 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.115793 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.087494 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.064531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.190538
Printed all double excitations greater than 0.060789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1531 %
Double Excitation Contribution : 7.8469 %
||T1||/||T2|| : 3.4269
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 | | 0.862247 |
| 1 2 | 2 1 | 22 | | -0.287842 |
| 1 2 | 3 1 | 23 | | -0.287746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.085964 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.081028 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.069857 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.098533 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.078918 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.081244 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.068165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191993
Printed all double excitations greater than 0.056025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8400 %
Double Excitation Contribution : 8.1600 %
||T1||/||T2|| : 3.3548
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 | | 0.240498 |
| 2 1 | 2 4 | 17 | | 0.923581 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.089359 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.092538 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.079259 |
| 2 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.059919 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.092381 |
| 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.073201 |
| 1 1 2 1 | 8 5 1 3 | 28 29 | 980 | 0.057485 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.081827 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.072069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.191666
Printed all double excitations greater than 0.057131
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 21
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 0.2210058373 6.0138747520
2 0.2931122779 7.9759908107
3 0.3342171381 9.0945109557
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.440544764815343
@@ 2 2 -106.368438324232557
@@ 2 3 -106.327333463987955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7266 %
Double Excitation Contribution (+/-): 0.9459 % / 2.3274 %
||T1||/||T2|| : 5.4360
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 | | 0.938212 |
| 2 1 | 2 4 | 17 | | -0.276454 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | 0.036456 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044366 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.039064 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.043003 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.040160 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044084 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038685 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.042521 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.047686 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.056285 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.045405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4237 %
Double Excitation Contribution (+/-): 0.7563 % / 1.8201 %
||T1||/||T2|| : 6.1494
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 | | 0.873517 |
| 1 2 | 2 1 | 22 | | -0.319703 |
| 1 2 | 3 1 | 23 | | -0.294193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.037819 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.039077 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.035531 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.043912 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.032799 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.039328 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.035063 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.040973 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.034429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197407
Printed all double excitations greater than 0.032102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1456 %
Double Excitation Contribution (+/-): 0.8164 % / 2.0380 %
||T1||/||T2|| : 5.8339
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 | | 0.263828 |
| 2 1 | 2 4 | 17 | | 0.942380 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.041700 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.045884 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.039822 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.039639 |
| 1 1 2 1 | 7 5 1 3 | 27 29 | (+) 979 | 0.034350 |
| 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.036827 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | (+) 983 | 0.037111 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.041511 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.036597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197125
Printed all double excitations greater than 0.033790
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 23
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 0.2217311566 6.0336116932
2 0.2949831826 8.0269007171
3 0.3370892818 9.1726659598
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.439819445550967
@@ 3 2 -106.366567419540388
@@ 3 3 -106.324461320347595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7618 %
Double Excitation Contribution : 9.2382 %
||T1||/||T2|| : 3.1344
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 | | 0.914593 |
| 3 1 | 2 4 | 17 | | -0.252283 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.086084 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.083045 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.061507 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.088276 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.084477 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.061587 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.101664 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.115793 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.087494 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.064531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.190538
Printed all double excitations greater than 0.060789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1531 %
Double Excitation Contribution : 7.8469 %
||T1||/||T2|| : 3.4269
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 | | 0.862247 |
| 1 3 | 2 1 | 24 | | -0.287842 |
| 1 3 | 3 1 | 25 | | -0.287746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.068165 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.098533 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.078918 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.085964 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.081028 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.069857 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.081244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191993
Printed all double excitations greater than 0.056025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8400 %
Double Excitation Contribution : 8.1600 %
||T1||/||T2|| : 3.3548
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 | | 0.240498 |
| 3 1 | 2 4 | 17 | | 0.923581 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.089359 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.092538 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.079259 |
| 3 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.059919 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.081827 |
| 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.072069 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.092381 |
| 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.073201 |
| 1 1 3 1 | 11 5 1 3 | 33 29 | 985 | 0.057485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.191666
Printed all double excitations greater than 0.057131
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 23
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 0.2210058373 6.0138747520
2 0.2931122779 7.9759908107
3 0.3342171381 9.0945109557
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.440544764815343
@@ 3 2 -106.368438324232557
@@ 3 3 -106.327333463987955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7266 %
Double Excitation Contribution (+/-): 0.9459 % / 2.3274 %
||T1||/||T2|| : 5.4360
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 | | 0.938212 |
| 3 1 | 2 4 | 17 | | -0.276454 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044084 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.042521 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.036456 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044366 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.039064 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.043003 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.047686 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.056285 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.045405 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.040160 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.038685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4237 %
Double Excitation Contribution (+/-): 0.7563 % / 1.8201 %
||T1||/||T2|| : 6.1494
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 | | 0.873517 |
| 1 3 | 2 1 | 24 | | -0.319703 |
| 1 3 | 3 1 | 25 | | -0.294193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.034429 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.043912 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.039328 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.037819 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.039077 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.035531 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.040973 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.032799 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.035063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197407
Printed all double excitations greater than 0.032102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1456 %
Double Excitation Contribution (+/-): 0.8164 % / 2.0380 %
||T1||/||T2|| : 5.8339
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 | | 0.263828 |
| 3 1 | 2 4 | 17 | | 0.942380 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.041700 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.045884 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.039822 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.041511 |
| 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.036597 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.039639 |
| 1 1 3 1 | 10 5 1 3 | 32 29 | (+) 984 | 0.034350 |
| 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.036827 |
| 2 2 3 1 | 4 3 1 4 | 17 18 | (+) 2295 | -0.037111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197125
Printed all double excitations greater than 0.033790
*******************************************************************************
--------------------------
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 0.3685754197 10.0294473568
2 0.3700703609 10.0701267748
3 0.4584611291 12.4753619289
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.292975182398763
@@ 4 2 -106.291480241250056
@@ 4 3 -106.203089473051989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0779 %
Double Excitation Contribution : 7.9221 %
||T1||/||T2|| : 3.4092
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 | | 0.651889 |
| 3 2 | 1 1 | 9 | | 0.651842 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068183 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.062550 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060215 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.059480 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.067745 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060211 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.059487 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.067749 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.068187 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.062555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.191914
Printed all double excitations greater than 0.056293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2590 %
Double Excitation Contribution : 7.7410 %
||T1||/||T2|| : 3.4523
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 | | 0.653077 |
| 3 2 | 1 1 | 9 | | -0.653037 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067376 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.062427 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060007 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.059715 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.067999 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.060004 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.059717 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.068006 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067379 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.062431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.192103
Printed all double excitations greater than 0.055645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9664 %
Double Excitation Contribution : 8.0336 %
||T1||/||T2|| : 3.3834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | -0.956199 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.087359 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.096879 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | -0.086665 |
| 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | -0.081595 |
| 4 1 1 1 | 2 11 2 2 | 4 23 | 1556 | -0.063583 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | -0.086665 |
| 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | -0.081595 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.080021 |
| 3 1 2 1 | 1 11 1 2 | 9 23 | 1561 | -0.063583 |
| 2 1 3 1 | 1 10 1 2 | 14 22 | 1548 | -0.064765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.191798
Printed all double excitations greater than 0.056687
*******************************************************************************
--------------------------
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 0.3665053123 9.9731168678
2 0.3696822648 10.0595661427
3 0.4594171889 12.5013776397
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.295045289842250
@@ 4 2 -106.291868337350635
@@ 4 3 -106.202133413241100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0588 %
Double Excitation Contribution (+/-): 0.9987 % / 1.9425 %
||T1||/||T2|| : 5.7445
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 | | 0.662013 |
| 2 3 | 2 1 | 15 | | -0.200626 |
| 3 2 | 1 1 | 9 | | 0.662022 |
| 3 2 | 2 1 | 10 | | -0.200629 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 360 | 0.007194 |
| 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 657 | -0.007194 |
| 1 2 3 1 | 12 1 1 3 | 34 11 | (-) 374 | 0.006912 |
| 3 1 1 2 | 1 2 3 1 | 11 22 | (-) 725 | -0.006912 |
| 4 1 1 1 | 2 4 3 3 | 6 28 | (+) 1648 | -0.008979 |
| 4 1 1 1 | 2 4 3 3 | 6 28 | (-) 1648 | 0.009752 |
| 4 1 1 1 | 2 4 4 3 | 8 28 | (+) 1650 | 0.010322 |
| 4 1 1 1 | 2 4 4 3 | 8 28 | (-) 1650 | -0.011941 |
| 4 1 1 1 | 2 5 1 3 | 2 29 | (+) 1662 | 0.013750 |
| 4 1 1 1 | 2 5 1 3 | 2 29 | (-) 1662 | -0.014230 |
| 4 1 1 1 | 2 5 2 3 | 4 29 | (+) 1664 | 0.017525 |
| 4 1 1 1 | 2 5 2 3 | 4 29 | (-) 1664 | -0.018248 |
| 4 1 1 1 | 1 9 1 3 | 1 33 | (-) 1733 | 0.007266 |
| 4 1 1 1 | 2 8 4 4 | 8 44 | (+) 1938 | -0.008979 |
| 4 1 1 1 | 2 8 4 4 | 8 44 | (-) 1938 | 0.009752 |
| 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | 0.025016 |
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.026595 |
| 4 1 1 1 | 2 9 2 4 | 4 45 | (+) 1952 | 0.013749 |
| 4 1 1 1 | 2 9 2 4 | 4 45 | (-) 1952 | -0.014230 |
| 4 1 1 1 | 2 9 3 4 | 6 45 | (+) 1954 | 0.017525 |
| 4 1 1 1 | 2 9 3 4 | 6 45 | (-) 1954 | -0.018248 |
| 4 1 1 1 | 1 10 1 4 | 1 46 | (-) 1967 | -0.021219 |
| 3 1 2 1 | 3 4 1 3 | 11 28 | (+) 1653 | 0.008573 |
| 3 1 2 1 | 3 4 1 3 | 11 28 | (-) 1653 | -0.009012 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | 0.016795 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033760 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.031445 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | (-) 1672 | -0.021219 |
| 3 1 2 1 | 2 8 1 4 | 10 44 | (+) 1940 | 0.010323 |
| 3 1 2 1 | 2 8 1 4 | 10 44 | (-) 1940 | -0.011941 |
| 3 1 2 1 | 5 8 1 4 | 13 44 | (+) 1943 | 0.008573 |
| 3 1 2 1 | 5 8 1 4 | 13 44 | (-) 1943 | -0.009012 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | (-) 1959 | 0.014924 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | (-) 1960 | -0.029721 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.027852 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.026199 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.030058 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | 0.030662 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.034213 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | 0.025017 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.026595 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | (-) 1674 | 0.014924 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.024572 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | (-) 1675 | -0.029722 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (+) 1676 | 0.025502 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.027853 |
| 2 1 3 1 | 4 5 1 3 | 17 29 | (+) 1677 | 0.018782 |
| 2 1 3 1 | 4 5 1 3 | 17 29 | (-) 1677 | -0.019216 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.007810 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.026200 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.030058 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.030662 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.034213 |
| 2 1 3 1 | 1 9 1 4 | 14 45 | (-) 1962 | -0.019216 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | 0.016795 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033759 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.031445 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.024571 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | (-) 2018 | 0.007266 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.007810 |
| 4 2 1 2 | 1 4 1 1 | 1 52 | (+) 2075 | -0.025502 |
| 4 3 1 3 | 1 2 3 1 | 5 55 | (+) 2133 | -0.018782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197037
Printed all double excitations greater than 0.006860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9283 %
Double Excitation Contribution (+/-): 1.0364 % / 2.0353 %
||T1||/||T2|| : 5.6174
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 | | -0.668442 |
| 3 2 | 1 1 | 9 | | 0.668451 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 360 | 0.007276 |
| 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 657 | 0.007275 |
| 4 1 1 1 | 2 4 3 3 | 6 28 | (+) 1648 | -0.009096 |
| 4 1 1 1 | 2 4 3 3 | 6 28 | (-) 1648 | 0.009883 |
| 4 1 1 1 | 2 4 4 3 | 8 28 | (+) 1650 | 0.010457 |
| 4 1 1 1 | 2 4 4 3 | 8 28 | (-) 1650 | -0.012098 |
| 4 1 1 1 | 2 5 1 3 | 2 29 | (+) 1662 | 0.013947 |
| 4 1 1 1 | 2 5 1 3 | 2 29 | (-) 1662 | -0.014438 |
| 4 1 1 1 | 2 5 2 3 | 4 29 | (+) 1664 | 0.017753 |
| 4 1 1 1 | 2 5 2 3 | 4 29 | (-) 1664 | -0.018488 |
| 4 1 1 1 | 1 9 1 3 | 1 33 | (-) 1733 | 0.007319 |
| 4 1 1 1 | 2 8 4 4 | 8 44 | (+) 1938 | 0.009096 |
| 4 1 1 1 | 2 8 4 4 | 8 44 | (-) 1938 | -0.009883 |
| 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | -0.025381 |
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.027004 |
| 4 1 1 1 | 2 9 2 4 | 4 45 | (+) 1952 | -0.013946 |
| 4 1 1 1 | 2 9 2 4 | 4 45 | (-) 1952 | 0.014437 |
| 4 1 1 1 | 2 9 3 4 | 6 45 | (+) 1954 | -0.017753 |
| 4 1 1 1 | 2 9 3 4 | 6 45 | (-) 1954 | 0.018488 |
| 4 1 1 1 | 1 10 1 4 | 1 46 | (-) 1967 | 0.021501 |
| 3 1 2 1 | 3 4 1 3 | 11 28 | (+) 1653 | 0.008675 |
| 3 1 2 1 | 3 4 1 3 | 11 28 | (-) 1653 | -0.009124 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | 0.019381 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034793 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.032062 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | (-) 1672 | -0.021502 |
| 3 1 2 1 | 2 8 1 4 | 10 44 | (+) 1940 | -0.010457 |
| 3 1 2 1 | 2 8 1 4 | 10 44 | (-) 1940 | 0.012099 |
| 3 1 2 1 | 5 8 1 4 | 13 44 | (+) 1943 | -0.008675 |
| 3 1 2 1 | 5 8 1 4 | 13 44 | (-) 1943 | 0.009123 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | (-) 1959 | -0.015585 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | (-) 1960 | 0.030369 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.028291 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.026641 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.030539 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | 0.031183 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.034773 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | 0.025381 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.027005 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | (-) 1674 | 0.015584 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.025556 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | (-) 1675 | -0.030369 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (+) 1676 | 0.026442 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.028291 |
| 2 1 3 1 | 4 5 1 3 | 17 29 | (+) 1677 | 0.019135 |
| 2 1 3 1 | 4 5 1 3 | 17 29 | (-) 1677 | -0.019337 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.008247 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.026639 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.030538 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.031184 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.034774 |
| 2 1 3 1 | 1 9 1 4 | 14 45 | (-) 1962 | 0.019337 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | -0.019382 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034793 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.032062 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | 0.025556 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | (-) 2018 | -0.007319 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | -0.008247 |
| 4 2 1 2 | 1 4 1 1 | 1 52 | (+) 2075 | 0.026442 |
| 4 3 1 3 | 1 2 3 1 | 5 55 | (+) 2133 | 0.019135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.007010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0705 %
Double Excitation Contribution (+/-): 0.8550 % / 2.0745 %
||T1||/||T2|| : 5.7563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | -0.978059 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 4 | 33 17 | (+) 577 | 0.036467 |
| 1 2 3 1 | 11 3 1 4 | 33 18 | (+) 611 | 0.035116 |
| 3 1 1 2 | 2 1 4 1 | 17 21 | (+) 697 | 0.036467 |
| 3 1 1 2 | 3 1 4 1 | 18 21 | (+) 698 | 0.035116 |
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.043601 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.049069 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | 0.044420 |
| 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | 0.041737 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | 0.044420 |
| 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | 0.041737 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.041167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034232
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 : -106.6615506021371118
Iter. 1: Coupled cluster CCSD energy : -106.6532387165307512
Iter. 2: Coupled cluster CCSD energy : -106.6555304878200019
Iter. 3: Coupled cluster CCSD energy : -106.6569318400212865
Iter. 4: Coupled cluster CCSD energy : -106.6566771769494295
Iter. 5: Coupled cluster CCSD energy : -106.6565227498492732
Iter. 6: Coupled cluster CCSD energy : -106.6564853577547609
Iter. 7: Coupled cluster CCSD energy : -106.6564705765619010
Iter. 8: Coupled cluster CCSD energy : -106.6564817516876502
Iter. 9: Coupled cluster CCSD energy : -106.6564853661979129
Iter. 10: Coupled cluster CCSD energy : -106.6564855943540806
Iter. 11: Coupled cluster CCSD energy : -106.6564863248226800
Iter. 12: Coupled cluster CCSD energy : -106.6564865446691783
Iter. 13: Coupled cluster CCSD energy : -106.6564864820147847
Iter. 14: Coupled cluster CCSD energy : -106.6564864294941231
Iter. 15: Coupled cluster CCSD energy : -106.6564864143741858
Iter. 16: Coupled cluster CCSD energy : -106.6564864199778526
CCSD energy converged to within 0.10D-07 is -106.656486419978
Final 2-norm of the CC vector function: 1.44447166D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.4458050069
Total RSTAR energy: -106.6615506021
Total CCSD energy: -106.6564864200
+--------------------------------------------+
! 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 0.1846718105 5.0251755876
2 0.2778401150 7.5604141186
3 0.3410218069 9.2796754126
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.471814609503653
@@ 1 2 -106.378646304962118
@@ 1 3 -106.315464613038330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0438 %
Double Excitation Contribution : 4.9562 %
||T1||/||T2|| : 4.3791
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 | | 0.844133 |
| 1 1 | 2 4 | 38 | | -0.321391 |
| 1 1 | 3 4 | 39 | | -0.331194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.063123 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.046675 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.054859 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.054646 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.055217 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050354 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.054646 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.055217 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3758 %
Double Excitation Contribution : 4.6242 %
||T1||/||T2|| : 4.5415
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 | | 0.270752 |
| 1 1 | 2 4 | 38 | | 0.885327 |
| 1 1 | 3 4 | 39 | | -0.232124 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.056159 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.050451 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.059463 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.050648 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.058793 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.052830 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.050648 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.058793 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.052830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043008
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1458 %
Double Excitation Contribution : 4.8542 %
||T1||/||T2|| : 4.4273
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 | | 0.396219 |
| 1 1 | 3 4 | 39 | | 0.878647 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.055430 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.053035 |
| 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | 0.058432 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.057844 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.058097 |
| 2 1 2 1 | 4 3 1 4 | 52 39 | 1365 | 0.052660 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.057844 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.058097 |
| 3 1 3 1 | 4 3 1 4 | 57 39 | 1635 | 0.052660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195085
Printed all double excitations greater than 0.044065
--------------------------
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 0.1763399615 4.7984544427
2 0.2705413049 7.3618033928
3 0.3383825743 9.2078582392
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.480146458521958
@@ 1 2 -106.385945115061091
@@ 1 3 -106.318103845680241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4022 %
Double Excitation Contribution (+/-): 0.4463 % / 1.1515 %
||T1||/||T2|| : 7.8477
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 | | 0.845394 |
| 1 1 | 2 4 | 38 | | -0.370341 |
| 1 1 | 3 4 | 39 | | -0.334444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.025618 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.026944 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.029004 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.028356 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | (-) 1363 | 0.025495 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.029004 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.028356 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | (-) 1633 | 0.025495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3929 %
Double Excitation Contribution (+/-): 0.4579 % / 1.1492 %
||T1||/||T2|| : 7.8247
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 | | 0.297943 |
| 1 1 | 2 4 | 38 | | 0.877760 |
| 1 1 | 3 4 | 39 | | -0.280288 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.027685 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.027017 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | 0.029433 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.025723 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.030023 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | (-) 1364 | 0.026436 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.025723 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.030023 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | (-) 1634 | 0.026436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2819 %
Double Excitation Contribution (+/-): 0.4894 % / 1.2286 %
||T1||/||T2|| : 7.5634
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 | | 0.419896 |
| 1 1 | 3 4 | 39 | | 0.877546 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 3 4 4 | 44 39 | (-) 985 | 0.028361 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.029393 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.029154 |
| 2 1 2 1 | 4 3 1 4 | 52 39 | (-) 1365 | 0.026452 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.029393 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.029154 |
| 3 1 3 1 | 4 3 1 4 | 57 39 | (-) 1635 | 0.026452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198274
Printed all double excitations greater than 0.026215
*******************************************************************************
--------------------------
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 0.2627347374 7.1493758856
2 0.3217564802 8.7554392053
3 0.3704112737 10.0794034844
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.393751682543225
@@ 2 2 -106.334729939758546
@@ 2 3 -106.286075146275309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1456 %
Double Excitation Contribution : 4.8544 %
||T1||/||T2|| : 4.4272
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 | | 0.900021 |
| 2 1 | 2 4 | 17 | | -0.351684 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.059276 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.062264 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.053910 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.056591 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.060381 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.053238 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.056665 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.050836 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.058676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195085
Printed all double excitations greater than 0.044065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2633 %
Double Excitation Contribution : 4.7367 %
||T1||/||T2|| : 4.4846
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 | | 0.847214 |
| 1 2 | 2 1 | 22 | | -0.349853 |
| 1 2 | 3 1 | 23 | | -0.306508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.073212 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.069220 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.055534 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.056451 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.053080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195206
Printed all double excitations greater than 0.043528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2035 %
Double Excitation Contribution : 4.7965 %
||T1||/||T2|| : 4.4552
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 | | 0.360309 |
| 2 1 | 2 4 | 17 | | 0.899725 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.052430 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.052037 |
| 2 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.055625 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.069960 |
| 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.059753 |
| 1 1 2 1 | 8 5 1 3 | 28 29 | 980 | 0.051957 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.058510 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.057093 |
| 4 1 3 1 | 1 5 1 3 | 33 29 | 985 | 0.050587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195145
Printed all double excitations greater than 0.043802
*******************************************************************************
--------------------------
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 0.2601161962 7.0781217546
2 0.3165183981 8.6129037399
3 0.3665914936 9.9754619804
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.396370223756918
@@ 2 2 -106.339968021888225
@@ 2 3 -106.289894926378508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3794 %
Double Excitation Contribution (+/-): 0.4226 % / 1.1980 %
||T1||/||T2|| : 7.7914
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 | | 0.904024 |
| 2 1 | 2 4 | 17 | | -0.380065 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.028254 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.030638 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.026848 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.028567 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.030434 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.026776 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.027540 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.025862 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.029589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5589 %
Double Excitation Contribution (+/-): 0.3402 % / 1.1009 %
||T1||/||T2|| : 8.2700
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 | | 0.844009 |
| 1 2 | 2 1 | 22 | | -0.384029 |
| 1 2 | 3 1 | 23 | | -0.310885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.032884 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.033152 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.027089 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.028656 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.026783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3980 %
Double Excitation Contribution (+/-): 0.4186 % / 1.1834 %
||T1||/||T2|| : 7.8373
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 | | 0.391755 |
| 2 1 | 2 4 | 17 | | 0.902062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.025911 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.025409 |
| 2 1 1 1 | 5 5 4 3 | 20 29 | (-) 972 | -0.027968 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.026547 |
| 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.028915 |
| 1 1 2 1 | 8 5 1 3 | 28 29 | (-) 980 | -0.025526 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.029690 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.028855 |
| 4 1 3 1 | 1 5 1 3 | 33 29 | (-) 985 | -0.025481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025314
*******************************************************************************
--------------------------
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 0.2627347374 7.1493758856
2 0.3217564802 8.7554392053
3 0.3704112737 10.0794034844
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.393751682543225
@@ 3 2 -106.334729939758546
@@ 3 3 -106.286075146275309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1456 %
Double Excitation Contribution : 4.8544 %
||T1||/||T2|| : 4.4272
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 | | 0.900021 |
| 3 1 | 2 4 | 17 | | -0.351684 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.056591 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.060381 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.053238 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.059276 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.062264 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.053910 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.056665 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.050836 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.058676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195085
Printed all double excitations greater than 0.044065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2633 %
Double Excitation Contribution : 4.7367 %
||T1||/||T2|| : 4.4846
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 | | 0.847214 |
| 1 3 | 2 1 | 24 | | -0.349853 |
| 1 3 | 3 1 | 25 | | -0.306508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.053080 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.073212 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.069220 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.055534 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.056451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195206
Printed all double excitations greater than 0.043528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2035 %
Double Excitation Contribution : 4.7965 %
||T1||/||T2|| : 4.4552
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 | | 0.360309 |
| 3 1 | 2 4 | 17 | | 0.899725 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.052430 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.052037 |
| 3 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.055625 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.058510 |
| 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.057093 |
| 1 1 3 1 | 6 5 1 3 | 28 29 | 980 | 0.050587 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.069960 |
| 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.059753 |
| 1 1 3 1 | 11 5 1 3 | 33 29 | 985 | 0.051957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195145
Printed all double excitations greater than 0.043802
*******************************************************************************
--------------------------
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 0.2601161962 7.0781217546
2 0.3165183981 8.6129037399
3 0.3665914936 9.9754619804
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.396370223756918
@@ 3 2 -106.339968021888225
@@ 3 3 -106.289894926378508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3794 %
Double Excitation Contribution (+/-): 0.4226 % / 1.1980 %
||T1||/||T2|| : 7.7914
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 | | 0.904024 |
| 3 1 | 2 4 | 17 | | -0.380065 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.028567 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.030434 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.026776 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.028254 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.030638 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.026848 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.027540 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.025862 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.029589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5589 %
Double Excitation Contribution (+/-): 0.3402 % / 1.1009 %
||T1||/||T2|| : 8.2700
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 | | 0.844009 |
| 1 3 | 2 1 | 24 | | -0.384029 |
| 1 3 | 3 1 | 25 | | -0.310885 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.026783 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.032884 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.033152 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.027089 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.028656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3980 %
Double Excitation Contribution (+/-): 0.4186 % / 1.1834 %
||T1||/||T2|| : 7.8373
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 | | 0.391755 |
| 3 1 | 2 4 | 17 | | 0.902062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.025911 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.025409 |
| 3 1 1 1 | 5 5 4 3 | 20 29 | (-) 972 | -0.027968 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.029690 |
| 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.028855 |
| 1 1 3 1 | 6 5 1 3 | 28 29 | (-) 980 | -0.025481 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.026547 |
| 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.028915 |
| 1 1 3 1 | 11 5 1 3 | 33 29 | (-) 985 | -0.025526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025314
*******************************************************************************
--------------------------
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 0.3998773781 10.8812169724
2 0.4015062430 10.9255406399
3 0.4904708449 13.3463906048
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.256609041875592
@@ 4 2 -106.254980177015526
@@ 4 3 -106.166015575060925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4404 %
Double Excitation Contribution : 4.5596 %
||T1||/||T2|| : 4.5751
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 | | 0.643105 |
| 2 3 | 2 1 | 15 | | -0.235599 |
| 3 2 | 1 1 | 9 | | 0.643105 |
| 3 2 | 2 1 | 10 | | -0.235598 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.050829 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.052073 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.050829 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.052073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195387
Printed all double excitations greater than 0.042707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6548 %
Double Excitation Contribution : 4.3452 %
||T1||/||T2|| : 4.6919
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 | | 0.644183 |
| 2 3 | 2 1 | 15 | | -0.235105 |
| 3 2 | 1 1 | 9 | | -0.644183 |
| 3 2 | 2 1 | 10 | | 0.235105 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.049529 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.051533 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.041738 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.041981 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.041738 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.041981 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.049529 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.051533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195607
Printed all double excitations greater than 0.041690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0897 %
Double Excitation Contribution : 4.9103 %
||T1||/||T2|| : 4.4006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | -0.968784 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.055547 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | -0.063201 |
| 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | -0.065860 |
| 4 1 1 1 | 2 11 2 2 | 4 23 | 1556 | -0.059772 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | -0.063201 |
| 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | -0.065860 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.053901 |
| 3 1 2 1 | 1 11 1 2 | 9 23 | 1561 | -0.059772 |
| 2 1 3 1 | 1 10 1 2 | 14 22 | 1548 | -0.062432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195028
Printed all double excitations greater than 0.044318
*******************************************************************************
--------------------------
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 0.3957402960 10.7686412419
2 0.4008314512 10.9071786215
3 0.4911119149 13.3638350065
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.260746123975281
@@ 4 2 -106.255654968798410
@@ 4 3 -106.165374505074723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5763 %
Double Excitation Contribution (+/-): 0.3591 % / 1.0647 %
||T1||/||T2|| : 8.3210
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 | | 0.640029 |
| 2 3 | 2 1 | 15 | | -0.265576 |
| 3 2 | 1 1 | 9 | | 0.640029 |
| 3 2 | 2 1 | 10 | | -0.265577 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.024478 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.025543 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.024478 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.025543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5011 %
Double Excitation Contribution (+/-): 0.3734 % / 1.1255 %
||T1||/||T2|| : 8.1066
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 | | -0.651850 |
| 2 3 | 2 1 | 15 | | 0.242616 |
| 3 2 | 1 1 | 9 | | 0.651850 |
| 3 2 | 2 1 | 10 | | -0.242616 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.025637 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.026327 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.025637 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.026327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3278 %
Double Excitation Contribution (+/-): 0.4303 % / 1.2419 %
||T1||/||T2|| : 7.6683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | -0.974154 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.027803 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | 0.032422 |
| 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | 0.033572 |
| 4 1 1 1 | 2 11 2 2 | 4 23 | (-) 1556 | 0.030203 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | 0.032422 |
| 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | 0.033572 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.026698 |
| 3 1 2 1 | 1 11 1 2 | 9 23 | (-) 1561 | 0.030203 |
| 2 1 3 1 | 1 10 1 2 | 14 22 | (-) 1548 | 0.031021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025862
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 : -106.6564864199778526
Iter. 1: Coupled cluster CC3 energy : -106.6611698117941103
Iter. 2: Coupled cluster CC3 energy : -106.6605062085877336
Iter. 3: Coupled cluster CC3 energy : -106.6606443193315386
Iter. 4: Coupled cluster CC3 energy : -106.6607054657631579
Iter. 5: Coupled cluster CC3 energy : -106.6607248006583717
Iter. 6: Coupled cluster CC3 energy : -106.6607232876027638
Iter. 7: Coupled cluster CC3 energy : -106.6607226043627179
Iter. 8: Coupled cluster CC3 energy : -106.6607231258817734
Iter. 9: Coupled cluster CC3 energy : -106.6607230291611614
Iter. 10: Coupled cluster CC3 energy : -106.6607231262832443
Iter. 11: Coupled cluster CC3 energy : -106.6607231184492974
CC3 energy converged to within 0.10D-07 is -106.660723118449
Final 2-norm of the CC vector function: 9.85403513D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.4458050069
Total RSTAR energy: -106.6564864200
Total CC3 energy: -106.6607231184
+--------------------------------------------+
! 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= 0.341022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1796867335 4.8895247436
2 0.2750547604 7.4846207643
3 0.3367996204 9.1647838727
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.481036384915754
@@ 1 2 -106.385668358040292
@@ 1 3 -106.323923498041722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3970 %
Double Excitation Contribution : 10.6030 %
||T1||/||T2|| : 2.9037
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 | | 0.823359 |
| 1 1 | 2 4 | 38 | | -0.298485 |
| 1 1 | 3 4 | 39 | | -0.326121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.086552 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.127690 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.070409 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.092825 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.081697 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.092825 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.081697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.189100
Printed all double excitations greater than 0.065124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9700 %
Double Excitation Contribution : 9.0300 %
||T1||/||T2|| : 3.1740
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 | | 0.248567 |
| 1 1 | 2 4 | 38 | | 0.870405 |
| 1 1 | 3 4 | 39 | | -0.222820 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.105338 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.062669 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.072253 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.060968 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.084571 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.085081 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.084571 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.085081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190756
Printed all double excitations greater than 0.060100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0888 %
Double Excitation Contribution : 9.9112 %
||T1||/||T2|| : 3.0149
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 | | 0.383090 |
| 1 1 | 3 4 | 39 | | 0.856010 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.078394 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.104715 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.080247 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.093889 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.083419 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.093889 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.083419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.189830
Printed all double excitations greater than 0.062964
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= 0.336800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179715 4.890294
2 0.275072 7.485093
3 0.336821 9.165370
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.323901944984954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4212 %
Double Excitation Contribution : 10.5788 %
||T1||/||T2|| : 2.9074
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 | | 0.823453 |
| 1 1 | 2 4 | 38 | | -0.298582 |
| 1 1 | 3 4 | 39 | | -0.326149 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.086352 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.127440 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.070341 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.092698 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.081622 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.092698 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.081622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.189126
Printed all double excitations greater than 0.065050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9866 %
Double Excitation Contribution : 9.0134 %
||T1||/||T2|| : 3.1772
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 | | 0.248638 |
| 1 1 | 2 4 | 38 | | 0.870468 |
| 1 1 | 3 4 | 39 | | -0.222862 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.105162 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.062613 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.072199 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.060974 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.084463 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.085012 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.084463 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.085012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190774
Printed all double excitations greater than 0.060045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1078 %
Double Excitation Contribution : 9.8922 %
||T1||/||T2|| : 3.0181
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 | | 0.383157 |
| 1 1 | 3 4 | 39 | | 0.856089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.078256 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.104549 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.080173 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.093785 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.083355 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.093785 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.083355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.189850
Printed all double excitations greater than 0.062904
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= 0.275072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180113 4.901126
2 0.275332 7.492175
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= 0.275332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180112 4.901092
2 0.275332 7.492174
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.385390783050795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7525 %
Double Excitation Contribution : 10.2475 %
||T1||/||T2|| : 2.9595
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 | | 0.824747 |
| 1 1 | 2 4 | 38 | | -0.299853 |
| 1 1 | 3 4 | 39 | | -0.326498 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.083555 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.123877 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.069549 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.090949 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.080603 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.090949 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.080603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.189476
Printed all double excitations greater than 0.064023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2153 %
Double Excitation Contribution : 8.7847 %
||T1||/||T2|| : 3.2223
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 | | 0.249692 |
| 1 1 | 2 4 | 38 | | 0.871297 |
| 1 1 | 3 4 | 39 | | -0.223357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.102679 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.061960 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.071385 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.061024 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.082961 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.084057 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.082961 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.084057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.191013
Printed all double excitations greater than 0.059278
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180632 4.915241
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180630 4.915192
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 -106.480093139563493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1909 %
Double Excitation Contribution : 9.8091 %
||T1||/||T2|| : 3.0323
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 | | 0.826371 |
| 1 1 | 2 4 | 38 | | -0.301409 |
| 1 1 | 3 4 | 39 | | -0.327201 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.079844 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.119091 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.068335 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.088536 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.079168 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.088536 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.079168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.189938
Printed all double excitations greater than 0.062639
--------------------------
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= 0.338383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1762387461 4.7957002315
2 0.2702891389 7.3549416074
3 0.3351225613 9.1191487717
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.484484372396352
@@ 1 2 -106.390433979510462
@@ 1 3 -106.325600557195457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7408 %
Double Excitation Contribution (+/-): 0.9972 % / 2.2620 %
||T1||/||T2|| : 5.4481
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 | | 0.845597 |
| 1 1 | 2 4 | 38 | | -0.348349 |
| 1 1 | 3 4 | 39 | | -0.335244 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042989 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.040243 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.048251 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.041788 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.040243 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.048251 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.041788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.036107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6336 %
Double Excitation Contribution (+/-): 1.0060 % / 2.3604 %
||T1||/||T2|| : 5.3577
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 | | 0.272183 |
| 1 1 | 2 4 | 38 | | 0.883919 |
| 1 1 | 3 4 | 39 | | -0.254754 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.060095 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.044864 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.038026 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.042920 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.043461 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.038026 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.042920 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.043461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196605
Printed all double excitations greater than 0.036695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2613 %
Double Excitation Contribution (+/-): 1.1256 % / 2.6131 %
||T1||/||T2|| : 5.0742
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 | | 0.406021 |
| 1 1 | 3 4 | 39 | | 0.875619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.046532 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.048047 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.039491 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (+) 1264 | 0.041544 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.048339 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.042495 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (+) 1524 | 0.041544 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.048339 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.042495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.196226
Printed all double excitations greater than 0.038672
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= 0.335123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176250 4.796015
2 0.270305 7.355367
3 0.335142 9.119690
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.325580669616500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7455 %
Double Excitation Contribution (+/-): 0.9957 % / 2.2588 %
||T1||/||T2|| : 5.4522
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 | | 0.845594 |
| 1 1 | 2 4 | 38 | | -0.348418 |
| 1 1 | 3 4 | 39 | | -0.335246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042944 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.040202 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.048206 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.041760 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.040202 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.048206 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.041760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196719
Printed all double excitations greater than 0.036080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6388 %
Double Excitation Contribution (+/-): 1.0045 % / 2.3567 %
||T1||/||T2|| : 5.3620
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 | | 0.272267 |
| 1 1 | 2 4 | 38 | | 0.883900 |
| 1 1 | 3 4 | 39 | | -0.254849 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.060002 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.044820 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.037988 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.042882 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.043434 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.037988 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.042882 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.043434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196610
Printed all double excitations greater than 0.036667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2672 %
Double Excitation Contribution (+/-): 1.1238 % / 2.6089 %
||T1||/||T2|| : 5.0784
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 | | 0.406070 |
| 1 1 | 3 4 | 39 | | 0.875626 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.046458 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.047988 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.039454 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (+) 1264 | 0.041504 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.048297 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.042468 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (+) 1524 | 0.041504 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.048297 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.042468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.196232
Printed all double excitations greater than 0.038641
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= 0.270305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176374 4.799380
2 0.270464 7.359708
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= 0.270464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176376 4.799424
2 0.270466 7.359750
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.390257257644961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8368 %
Double Excitation Contribution (+/-): 0.9639 % / 2.1992 %
||T1||/||T2|| : 5.5330
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 | | 0.845660 |
| 1 1 | 2 4 | 38 | | -0.349531 |
| 1 1 | 3 4 | 39 | | -0.335160 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042175 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.039318 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.047327 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.041219 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.039318 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.047327 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.041219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196811
Printed all double excitations greater than 0.035571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7398 %
Double Excitation Contribution (+/-): 0.9734 % / 2.2868 %
||T1||/||T2|| : 5.4473
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 | | 0.273781 |
| 1 1 | 2 4 | 38 | | 0.883697 |
| 1 1 | 3 4 | 39 | | -0.255838 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.058069 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.044073 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.037185 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.042097 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.042932 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.037185 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.042097 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.042932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196713
Printed all double excitations greater than 0.036112
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176550 4.804169
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176552 4.804214
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 -106.484171497326855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9525 %
Double Excitation Contribution (+/-): 0.9236 % / 2.1239 %
||T1||/||T2|| : 5.6404
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 | | 0.845637 |
| 1 1 | 2 4 | 38 | | -0.350823 |
| 1 1 | 3 4 | 39 | | -0.335411 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.041169 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.038177 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.046189 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.040515 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.038177 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.046189 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.040515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034914
*******************************************************************************
--------------------------
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= 0.370411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2602429844 7.0815718362
2 0.3215560435 8.7499850452
3 0.3686482013 10.0314278429
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.400480134058682
@@ 2 2 -106.339167074931240
@@ 2 3 -106.292074917187080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1451 %
Double Excitation Contribution : 9.8549 %
||T1||/||T2|| : 3.0244
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 | | 0.879331 |
| 2 1 | 2 4 | 17 | | -0.336268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.096901 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.089685 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.094588 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.087912 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.089655 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.108977 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.080210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.189890
Printed all double excitations greater than 0.062785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3643 %
Double Excitation Contribution : 8.6357 %
||T1||/||T2|| : 3.2527
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 | | 0.833421 |
| 1 2 | 2 1 | 22 | | -0.333148 |
| 1 2 | 3 1 | 23 | | -0.303119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.078084 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.085348 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.062598 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.101290 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.088124 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.085733 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.072729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.191169
Printed all double excitations greater than 0.058773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8874 %
Double Excitation Contribution : 9.1126 %
||T1||/||T2|| : 3.1581
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 | | 0.335635 |
| 2 1 | 2 4 | 17 | | 0.885835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.079450 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.092955 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.076882 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.100656 |
| 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.081428 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.089670 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.078898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190670
Printed all double excitations greater than 0.060374
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= 0.368648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260254 7.081863
2 0.321561 8.750122
3 0.368656 10.031650
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.292066751805635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1530 %
Double Excitation Contribution : 9.8470 %
||T1||/||T2|| : 3.0258
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 | | 0.879365 |
| 2 1 | 2 4 | 17 | | -0.336297 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.096857 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.089655 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.094544 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.087881 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.089580 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.108903 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.080169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.189898
Printed all double excitations greater than 0.062760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3702 %
Double Excitation Contribution : 8.6298 %
||T1||/||T2|| : 3.2539
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 | | 0.833444 |
| 1 2 | 2 1 | 22 | | -0.333155 |
| 1 2 | 3 1 | 23 | | -0.303144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.078025 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.085293 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.062564 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.101255 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.088103 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.085697 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.072708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.191176
Printed all double excitations greater than 0.058753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8936 %
Double Excitation Contribution : 9.1064 %
||T1||/||T2|| : 3.1593
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 | | 0.335679 |
| 2 1 | 2 4 | 17 | | 0.885854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.079404 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.092904 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.076855 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.100624 |
| 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.081407 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.089641 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.078878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190676
Printed all double excitations greater than 0.060354
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= 0.321561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260450 7.087219
2 0.321653 8.752633
Converged root to diff. -0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.339069763557660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3634 %
Double Excitation Contribution : 9.6366 %
||T1||/||T2|| : 3.0622
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 | | 0.880275 |
| 2 1 | 2 4 | 17 | | -0.336878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.095597 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.088890 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.093244 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.087098 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.087441 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.106775 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.079307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.190119
Printed all double excitations greater than 0.062086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5260 %
Double Excitation Contribution : 8.4740 %
||T1||/||T2|| : 3.2865
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 | | 0.834041 |
| 1 2 | 2 1 | 22 | | -0.333595 |
| 1 2 | 3 1 | 23 | | -0.303448 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.076299 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.083448 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.061906 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.100439 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.087616 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.084769 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.072166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.191338
Printed all double excitations greater than 0.058220
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260684 7.093581
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260684 7.093561
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.400039549238429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6109 %
Double Excitation Contribution : 9.3891 %
||T1||/||T2|| : 3.1066
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 | | 0.881303 |
| 2 1 | 2 4 | 17 | | -0.337690 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.094078 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.087951 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.091682 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.086142 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.084943 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.104264 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.078245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.190380
Printed all double excitations greater than 0.061283
*******************************************************************************
--------------------------
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= 0.366591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2584454843 7.0326593707
2 0.3180149642 8.6536273750
3 0.3653573680 9.9418797150
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.402277634146230
@@ 2 2 -106.342708154263036
@@ 2 3 -106.295365750432779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5521 %
Double Excitation Contribution (+/-): 0.9162 % / 2.5317 %
||T1||/||T2|| : 5.2918
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 | | 0.899970 |
| 2 1 | 2 4 | 17 | | -0.367593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.047725 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.037813 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045005 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.043521 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.048247 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038855 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044886 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.044898 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.054999 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.041273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196522
Printed all double excitations greater than 0.037137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1545 %
Double Excitation Contribution (+/-): 0.7477 % / 2.0978 %
||T1||/||T2|| : 5.8432
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 | | 0.843929 |
| 1 2 | 2 1 | 22 | | -0.366828 |
| 1 2 | 3 1 | 23 | | -0.311339 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.038500 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.041655 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.046938 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.043048 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.036983 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.043716 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.036906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197134
Printed all double excitations greater than 0.033737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7753 %
Double Excitation Contribution (+/-): 0.8841 % / 2.3406 %
||T1||/||T2|| : 5.4782
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 | | 0.367855 |
| 2 1 | 2 4 | 17 | | 0.902462 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | 0.039956 |
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.039045 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.046910 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.037918 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.041949 |
| 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.039970 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | (+) 983 | 0.040321 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.045692 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.040167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196749
Printed all double excitations greater than 0.035915
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= 0.365357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258433 7.032329
2 0.318005 8.653359
3 0.365347 9.941587
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.295376518885689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5521 %
Double Excitation Contribution (+/-): 0.9162 % / 2.5317 %
||T1||/||T2|| : 5.2918
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 | | 0.899978 |
| 2 1 | 2 4 | 17 | | -0.367576 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.047726 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.037813 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045006 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.043522 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.048247 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038855 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044886 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.044898 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.054999 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.041274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196522
Printed all double excitations greater than 0.037137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1545 %
Double Excitation Contribution (+/-): 0.7477 % / 2.0978 %
||T1||/||T2|| : 5.8432
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 | | 0.843929 |
| 1 2 | 2 1 | 22 | | -0.366828 |
| 1 2 | 3 1 | 23 | | -0.311339 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.038500 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.041655 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.046938 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.043048 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.036983 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.043716 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.036906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197134
Printed all double excitations greater than 0.033737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7753 %
Double Excitation Contribution (+/-): 0.8841 % / 2.3406 %
||T1||/||T2|| : 5.4782
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 | | 0.367831 |
| 2 1 | 2 4 | 17 | | 0.902472 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | 0.039955 |
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.039046 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.046911 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.037918 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.041949 |
| 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.039970 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | (+) 983 | 0.040322 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.045693 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.040167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196749
Printed all double excitations greater than 0.035915
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= 0.318005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258629 7.037658
2 0.318064 8.654960
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.342659198235722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6345 %
Double Excitation Contribution (+/-): 0.8949 % / 2.4706 %
||T1||/||T2|| : 5.3585
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 | | 0.900247 |
| 2 1 | 2 4 | 17 | | -0.367943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.047030 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.037384 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044573 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.042784 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.047546 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038413 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044452 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.043688 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.053803 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.040816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196606
Printed all double excitations greater than 0.036691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2175 %
Double Excitation Contribution (+/-): 0.7292 % / 2.0533 %
||T1||/||T2|| : 5.9109
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 | | 0.844043 |
| 1 2 | 2 1 | 22 | | -0.367235 |
| 1 2 | 3 1 | 23 | | -0.311475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.037379 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.040651 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.046487 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.042769 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.036473 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.043230 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.036617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197198
Printed all double excitations greater than 0.033361
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258816 7.042733
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258817 7.042779
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.401905743977821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7254 %
Double Excitation Contribution (+/-): 0.8711 % / 2.4035 %
||T1||/||T2|| : 5.4349
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 | | 0.900386 |
| 2 1 | 2 4 | 17 | | -0.368701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046232 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.036878 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044067 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041951 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046741 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.037903 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.043941 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.042366 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.052471 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.040243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196698
Printed all double excitations greater than 0.036192
*******************************************************************************
--------------------------
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= 0.370411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2602429844 7.0815718362
2 0.3215560435 8.7499850452
3 0.3686482013 10.0314278429
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.400480134058682
@@ 3 2 -106.339167074931240
@@ 3 3 -106.292074917187080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1451 %
Double Excitation Contribution : 9.8549 %
||T1||/||T2|| : 3.0244
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 | | 0.879331 |
| 3 1 | 2 4 | 17 | | -0.336268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.094588 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.087912 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.096901 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.089685 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.089655 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.108977 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.080210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.189890
Printed all double excitations greater than 0.062785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3643 %
Double Excitation Contribution : 8.6357 %
||T1||/||T2|| : 3.2527
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 | | 0.833421 |
| 1 3 | 2 1 | 24 | | -0.333148 |
| 1 3 | 3 1 | 25 | | -0.303119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.072729 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.101290 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.088124 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.078084 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.085348 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.062598 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.085733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.191169
Printed all double excitations greater than 0.058773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8874 %
Double Excitation Contribution : 9.1126 %
||T1||/||T2|| : 3.1581
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 | | 0.335635 |
| 3 1 | 2 4 | 17 | | 0.885835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.079450 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.092955 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.076882 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.089670 |
| 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.078898 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.100656 |
| 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.081428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190670
Printed all double excitations greater than 0.060374
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= 0.368648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260254 7.081863
2 0.321561 8.750122
3 0.368656 10.031650
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.292066751805635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1530 %
Double Excitation Contribution : 9.8470 %
||T1||/||T2|| : 3.0258
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 | | 0.879365 |
| 3 1 | 2 4 | 17 | | -0.336297 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.094544 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.087881 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.096857 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.089655 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.089580 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.108903 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.080169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.189898
Printed all double excitations greater than 0.062760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3702 %
Double Excitation Contribution : 8.6298 %
||T1||/||T2|| : 3.2539
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 | | 0.833444 |
| 1 3 | 2 1 | 24 | | -0.333155 |
| 1 3 | 3 1 | 25 | | -0.303144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.072708 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.101255 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.088103 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.078025 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.085293 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.062564 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.085697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.191176
Printed all double excitations greater than 0.058753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8936 %
Double Excitation Contribution : 9.1064 %
||T1||/||T2|| : 3.1593
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 | | 0.335679 |
| 3 1 | 2 4 | 17 | | 0.885854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.079404 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.092904 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.076855 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.089641 |
| 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.078878 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.100624 |
| 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.081407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190676
Printed all double excitations greater than 0.060354
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= 0.321561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260450 7.087219
2 0.321653 8.752633
Converged root to diff. -0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.339069763557660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3634 %
Double Excitation Contribution : 9.6366 %
||T1||/||T2|| : 3.0622
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 | | 0.880275 |
| 3 1 | 2 4 | 17 | | -0.336878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.093244 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.087098 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.095597 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.088890 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.087441 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.106775 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.079307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.190119
Printed all double excitations greater than 0.062086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5260 %
Double Excitation Contribution : 8.4740 %
||T1||/||T2|| : 3.2865
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 | | 0.834041 |
| 1 3 | 2 1 | 24 | | -0.333595 |
| 1 3 | 3 1 | 25 | | -0.303448 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.072166 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.100439 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.087616 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.076299 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.083448 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.061906 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.084769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.191338
Printed all double excitations greater than 0.058220
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260684 7.093581
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260684 7.093561
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.400039549238429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6109 %
Double Excitation Contribution : 9.3891 %
||T1||/||T2|| : 3.1066
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 | | 0.881303 |
| 3 1 | 2 4 | 17 | | -0.337690 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.091682 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.086142 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.094078 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.087951 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.084943 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.104264 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.078245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.190380
Printed all double excitations greater than 0.061283
*******************************************************************************
--------------------------
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= 0.366591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2584454843 7.0326593707
2 0.3180149642 8.6536273750
3 0.3653573680 9.9418797150
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.402277634146230
@@ 3 2 -106.342708154263050
@@ 3 3 -106.295365750432779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5521 %
Double Excitation Contribution (+/-): 0.9162 % / 2.5317 %
||T1||/||T2|| : 5.2918
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 | | 0.899970 |
| 3 1 | 2 4 | 17 | | -0.367593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.048247 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044886 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.047725 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.037813 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045005 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.044898 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.054999 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.041273 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.043521 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.038855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196522
Printed all double excitations greater than 0.037137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1545 %
Double Excitation Contribution (+/-): 0.7477 % / 2.0978 %
||T1||/||T2|| : 5.8432
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 | | 0.843929 |
| 1 3 | 2 1 | 24 | | -0.366828 |
| 1 3 | 3 1 | 25 | | -0.311339 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.036906 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.046938 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.043048 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.038500 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.041655 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.043716 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.036983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197134
Printed all double excitations greater than 0.033737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7753 %
Double Excitation Contribution (+/-): 0.8841 % / 2.3406 %
||T1||/||T2|| : 5.4782
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 | | 0.367855 |
| 3 1 | 2 4 | 17 | | 0.902462 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.039956 |
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.039045 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.046910 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.037918 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.045692 |
| 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.040167 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.041949 |
| 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.039970 |
| 2 2 3 1 | 4 3 1 4 | 17 18 | (+) 2295 | -0.040321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196749
Printed all double excitations greater than 0.035915
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= 0.365357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258433 7.032329
2 0.318005 8.653359
3 0.365347 9.941587
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.295376518885689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5521 %
Double Excitation Contribution (+/-): 0.9162 % / 2.5317 %
||T1||/||T2|| : 5.2918
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 | | 0.899978 |
| 3 1 | 2 4 | 17 | | -0.367576 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.048247 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044886 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.047726 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.037813 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045006 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.044898 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.054999 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.041274 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.043522 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.038855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196522
Printed all double excitations greater than 0.037137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1545 %
Double Excitation Contribution (+/-): 0.7477 % / 2.0978 %
||T1||/||T2|| : 5.8432
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 | | 0.843929 |
| 1 3 | 2 1 | 24 | | -0.366828 |
| 1 3 | 3 1 | 25 | | -0.311339 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.036906 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.046938 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.043048 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.038500 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.041655 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.043716 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.036983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197134
Printed all double excitations greater than 0.033737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7753 %
Double Excitation Contribution (+/-): 0.8841 % / 2.3406 %
||T1||/||T2|| : 5.4782
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 | | 0.367831 |
| 3 1 | 2 4 | 17 | | 0.902472 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.039955 |
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.039046 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.046911 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.037918 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.045693 |
| 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.040167 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.041949 |
| 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.039970 |
| 2 2 3 1 | 4 3 1 4 | 17 18 | (+) 2295 | -0.040322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196749
Printed all double excitations greater than 0.035915
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= 0.318005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258629 7.037658
2 0.318064 8.654960
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.342659198235722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6345 %
Double Excitation Contribution (+/-): 0.8949 % / 2.4706 %
||T1||/||T2|| : 5.3585
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 | | 0.900247 |
| 3 1 | 2 4 | 17 | | -0.367943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.047546 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044452 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.047030 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.037384 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044573 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.043688 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.053803 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.040816 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.042784 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.038413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196606
Printed all double excitations greater than 0.036691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2175 %
Double Excitation Contribution (+/-): 0.7292 % / 2.0533 %
||T1||/||T2|| : 5.9109
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 | | 0.844043 |
| 1 3 | 2 1 | 24 | | -0.367235 |
| 1 3 | 3 1 | 25 | | -0.311475 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.036617 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.046487 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.042769 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.037379 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.040651 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.043230 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.036473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197198
Printed all double excitations greater than 0.033361
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258816 7.042733
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258817 7.042779
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.401905743977821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7254 %
Double Excitation Contribution (+/-): 0.8711 % / 2.4035 %
||T1||/||T2|| : 5.4349
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 | | 0.900386 |
| 3 1 | 2 4 | 17 | | -0.368701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046741 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.043941 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046232 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.036878 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044067 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.042366 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.052471 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.040243 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041951 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.037903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196698
Printed all double excitations greater than 0.036192
*******************************************************************************
--------------------------
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= 0.490471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3993327112 10.8663958316
2 0.4011353146 10.9154471645
3 0.4893158859 13.3149625725
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.261390407266347
@@ 4 2 -106.259587803897077
@@ 4 3 -106.171407232502659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2617 %
Double Excitation Contribution : 8.7383 %
||T1||/||T2|| : 3.2317
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 | | 0.629518 |
| 2 3 | 2 1 | 15 | | -0.229175 |
| 3 2 | 1 1 | 9 | | 0.629518 |
| 3 2 | 2 1 | 10 | | -0.229175 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.072117 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.066990 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064434 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.060970 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.070212 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.064434 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.060970 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.070212 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.072117 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.191062
Printed all double excitations greater than 0.059121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4495 %
Double Excitation Contribution : 8.5505 %
||T1||/||T2|| : 3.2703
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 | | 0.631102 |
| 2 3 | 2 1 | 15 | | -0.227259 |
| 3 2 | 1 1 | 9 | | -0.631102 |
| 3 2 | 2 1 | 10 | | 0.227259 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.071378 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.066681 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064538 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.061219 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.070443 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.064538 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.061219 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.070443 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.071378 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.191258
Printed all double excitations greater than 0.058483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6762 %
Double Excitation Contribution : 9.3238 %
||T1||/||T2|| : 3.1185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | -0.946025 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.085272 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.102774 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | -0.098168 |
| 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | -0.091095 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | -0.098168 |
| 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | -0.091095 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.083161 |
| 2 1 3 1 | 1 10 1 2 | 14 22 | 1548 | -0.063800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.190448
Printed all double excitations greater than 0.061070
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= 0.489316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399337 10.866523
2 0.401140 10.915586
3 0.489318 13.315021
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.171405097295136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2664 %
Double Excitation Contribution : 8.7336 %
||T1||/||T2|| : 3.2326
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 | | 0.629537 |
| 2 3 | 2 1 | 15 | | -0.229168 |
| 3 2 | 1 1 | 9 | | 0.629537 |
| 3 2 | 2 1 | 10 | | -0.229168 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.072099 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.066976 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064417 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.060934 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.070177 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.064417 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.060934 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.070177 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.072099 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.191067
Printed all double excitations greater than 0.059105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4544 %
Double Excitation Contribution : 8.5456 %
||T1||/||T2|| : 3.2714
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 | | 0.631122 |
| 2 3 | 2 1 | 15 | | -0.227255 |
| 3 2 | 1 1 | 9 | | -0.631122 |
| 3 2 | 2 1 | 10 | | 0.227255 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.071359 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.066668 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064520 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.061182 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.070406 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.064520 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.061182 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.070406 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.071359 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.191264
Printed all double excitations greater than 0.058466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6762 %
Double Excitation Contribution : 9.3238 %
||T1||/||T2|| : 3.1185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | -0.946025 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.085272 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.102774 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | -0.098168 |
| 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | -0.091095 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | -0.098168 |
| 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | -0.091095 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.083161 |
| 2 1 3 1 | 1 10 1 2 | 14 22 | 1548 | -0.063800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.190448
Printed all double excitations greater than 0.061070
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= 0.401140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399597 10.873592
2 0.401386 10.922262
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= 0.401386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399597 10.873580
2 0.401385 10.922251
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.259337754170431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6204 %
Double Excitation Contribution : 8.3796 %
||T1||/||T2|| : 3.3066
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 | | 0.630642 |
| 2 3 | 2 1 | 15 | | -0.229836 |
| 3 2 | 1 1 | 9 | | 0.630642 |
| 3 2 | 2 1 | 10 | | -0.229836 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070794 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.066207 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.063005 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.067021 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.063005 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.067021 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070794 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.191437
Printed all double excitations greater than 0.057895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8119 %
Double Excitation Contribution : 8.1881 %
||T1||/||T2|| : 3.3486
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 | | 0.632183 |
| 2 3 | 2 1 | 15 | | -0.228065 |
| 3 2 | 1 1 | 9 | | -0.632183 |
| 3 2 | 2 1 | 10 | | 0.228065 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.070023 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.065886 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.063084 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.057801 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.067244 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.063084 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.057801 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.067244 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070023 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.065886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.191637
Printed all double excitations greater than 0.057230
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.399597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399601 10.873707
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.261121731957161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6257 %
Double Excitation Contribution : 8.3743 %
||T1||/||T2|| : 3.3078
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 | | 0.630661 |
| 2 3 | 2 1 | 15 | | -0.229847 |
| 3 2 | 1 1 | 9 | | 0.630661 |
| 3 2 | 2 1 | 10 | | -0.229847 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070776 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.066195 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.062985 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.066979 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.062985 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.066979 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070776 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.191443
Printed all double excitations greater than 0.057877
*******************************************************************************
--------------------------
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= 0.491112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3961121176 10.7787590212
2 0.4005406781 10.8992662826
3 0.4902025490 13.3390899021
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.264611000888934
@@ 4 2 -106.260182440380902
@@ 4 3 -106.170520569429002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8244 %
Double Excitation Contribution (+/-): 1.0209 % / 2.1547 %
||T1||/||T2|| : 5.5218
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 | | 0.636855 |
| 2 3 | 2 1 | 15 | | -0.258244 |
| 3 2 | 1 1 | 9 | | 0.636855 |
| 3 2 | 2 1 | 10 | | -0.258244 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035880 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196799
Printed all double excitations greater than 0.035640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6809 %
Double Excitation Contribution (+/-): 1.0680 % / 2.2511 %
||T1||/||T2|| : 5.3971
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 | | -0.647177 |
| 2 3 | 2 1 | 15 | | 0.237510 |
| 3 2 | 1 1 | 9 | | 0.647177 |
| 3 2 | 2 1 | 10 | | -0.237510 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.037072 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.037072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6027 %
Double Excitation Contribution (+/-): 0.9207 % / 2.4766 %
||T1||/||T2|| : 5.3325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | -0.967209 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 4 | 33 17 | (+) 577 | 0.040957 |
| 3 1 1 2 | 2 1 4 1 | 17 21 | (+) 697 | 0.040957 |
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.044041 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.052986 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | 0.051212 |
| 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | 0.047251 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | 0.051212 |
| 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | 0.047251 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.041512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196573
Printed all double excitations greater than 0.036864
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= 0.490203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396105 10.778559
2 0.400533 10.899065
3 0.490194 13.338854
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.170529224776146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8244 %
Double Excitation Contribution (+/-): 1.0209 % / 2.1547 %
||T1||/||T2|| : 5.5218
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 | | 0.636856 |
| 2 3 | 2 1 | 15 | | -0.258243 |
| 3 2 | 1 1 | 9 | | 0.636856 |
| 3 2 | 2 1 | 10 | | -0.258243 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035880 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196799
Printed all double excitations greater than 0.035640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6809 %
Double Excitation Contribution (+/-): 1.0680 % / 2.2511 %
||T1||/||T2|| : 5.3971
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 | | -0.647177 |
| 2 3 | 2 1 | 15 | | 0.237510 |
| 3 2 | 1 1 | 9 | | 0.647177 |
| 3 2 | 2 1 | 10 | | -0.237510 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.037072 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.037072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6027 %
Double Excitation Contribution (+/-): 0.9207 % / 2.4766 %
||T1||/||T2|| : 5.3325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | -0.967209 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 4 | 33 17 | (+) 577 | 0.040957 |
| 3 1 1 2 | 2 1 4 1 | 17 21 | (+) 697 | 0.040957 |
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.044041 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.052986 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | 0.051212 |
| 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | 0.047251 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | 0.051212 |
| 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | 0.047251 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.041512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196573
Printed all double excitations greater than 0.036864
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= 0.400533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396321 10.784447
2 0.400794 10.906158
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= 0.400794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396323 10.784500
2 0.400796 10.906212
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.259927187866097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9943 %
Double Excitation Contribution (+/-): 0.9479 % / 2.0579 %
||T1||/||T2|| : 5.6807
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 | | 0.637163 |
| 2 3 | 2 1 | 15 | | -0.258955 |
| 3 2 | 1 1 | 9 | | 0.637163 |
| 3 2 | 2 1 | 10 | | -0.258955 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035144 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196971
Printed all double excitations greater than 0.034674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8578 %
Double Excitation Contribution (+/-): 0.9913 % / 2.1510 %
||T1||/||T2|| : 5.5520
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 | | -0.647604 |
| 2 3 | 2 1 | 15 | | 0.238059 |
| 3 2 | 1 1 | 9 | | 0.647604 |
| 3 2 | 2 1 | 10 | | -0.238059 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.036331 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.036331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.035453
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.396323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396336 10.784854
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.264387016561116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0008 %
Double Excitation Contribution (+/-): 0.9454 % / 2.0538 %
||T1||/||T2|| : 5.6870
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 | | 0.637195 |
| 2 3 | 2 1 | 15 | | -0.258949 |
| 3 2 | 1 1 | 9 | | 0.637195 |
| 3 2 | 2 1 | 10 | | -0.258949 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035109 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196978
Printed all double excitations greater than 0.034636
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.4458050069
Total MP2 energy: -106.6561383896
Total CC2 energy: -106.6615506021
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1441936 | 3.92371 | 31646.831 | 90.86 |
| ^1A1 | 2 | 0.2347382 | 6.38755 | 51519.082 | 91.75 |
| ^1A1 | 3 | 0.2925759 | 7.96140 | 64212.993 | 90.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1449264 | 3.94365 | 31807.667 | 97.22 |
| ^3A1 | 2 | 0.2326875 | 6.33175 | 51068.994 | 96.92 |
| ^3A1 | 3 | 0.2919572 | 7.94456 | 64077.202 | 96.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2217312 | 6.03361 | 48664.363 | 90.76 |
| ^1B1 | 2 | 0.2949832 | 8.02690 | 64741.325 | 92.15 |
| ^1B1 | 3 | 0.3370893 | 9.17267 | 73982.545 | 91.84 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2210058 | 6.01387 | 48505.174 | 96.73 |
| ^3B1 | 2 | 0.2931123 | 7.97599 | 64330.709 | 97.42 |
| ^3B1 | 3 | 0.3342171 | 9.09451 | 73352.183 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2217312 | 6.03361 | 48664.363 | 90.76 |
| ^1B2 | 2 | 0.2949832 | 8.02690 | 64741.325 | 92.15 |
| ^1B2 | 3 | 0.3370893 | 9.17267 | 73982.545 | 91.84 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2210058 | 6.01387 | 48505.174 | 96.73 |
| ^3B2 | 2 | 0.2931123 | 7.97599 | 64330.709 | 97.42 |
| ^3B2 | 3 | 0.3342171 | 9.09451 | 73352.183 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3685754 | 10.02945 | 80892.954 | 92.08 |
| ^1A2 | 2 | 0.3700704 | 10.07013 | 81221.055 | 92.26 |
| ^1A2 | 3 | 0.4584611 | 12.47536 | 100620.586 | 91.97 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3665053 | 9.97312 | 80438.618 | 97.06 |
| ^3A2 | 2 | 0.3696823 | 10.05957 | 81135.878 | 96.93 |
| ^3A2 | 3 | 0.4594172 | 12.50138 | 100830.417 | 97.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.5173570302
2 ^1A1 -106.4268123882
3 ^1A1 -106.3689746771
1 ^3A1 -106.5166242064
2 ^3A1 -106.4288631411
3 ^3A1 -106.3695933841
1 ^1B1 -106.4398194456
2 ^1B1 -106.3665674195
3 ^1B1 -106.3244613203
1 ^3B1 -106.4405447648
2 ^3B1 -106.3684383242
3 ^3B1 -106.3273334640
1 ^1B2 -106.4398194456
2 ^1B2 -106.3665674195
3 ^1B2 -106.3244613203
1 ^3B2 -106.4405447648
2 ^3B2 -106.3684383242
3 ^3B2 -106.3273334640
1 ^1A2 -106.2929751824
2 ^1A2 -106.2914802413
3 ^1A2 -106.2030894731
1 ^3A2 -106.2950452898
2 ^3A2 -106.2918683374
3 ^3A2 -106.2021334132
Total SCF energy: -106.4458050069
Total RSTAR energy: -106.6615506021
Total CCSD energy: -106.6564864200
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1846718 | 5.02518 | 40530.777 | 95.04 |
| ^1A1 | 2 | 0.2778401 | 7.56041 | 60978.856 | 95.38 |
| ^1A1 | 3 | 0.3410218 | 9.27968 | 74845.635 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1763400 | 4.79845 | 38702.148 | 98.40 |
| ^3A1 | 2 | 0.2705413 | 7.36180 | 59376.953 | 98.39 |
| ^3A1 | 3 | 0.3383826 | 9.20786 | 74266.390 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2627347 | 7.14938 | 57663.609 | 95.15 |
| ^1B1 | 2 | 0.3217565 | 8.75544 | 70617.384 | 95.26 |
| ^1B1 | 3 | 0.3704113 | 10.07940 | 81295.877 | 95.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2601162 | 7.07812 | 57088.906 | 98.38 |
| ^3B1 | 2 | 0.3165184 | 8.61290 | 69467.758 | 98.56 |
| ^3B1 | 3 | 0.3665915 | 9.97546 | 80457.532 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2627347 | 7.14938 | 57663.609 | 95.15 |
| ^1B2 | 2 | 0.3217565 | 8.75544 | 70617.384 | 95.26 |
| ^1B2 | 3 | 0.3704113 | 10.07940 | 81295.877 | 95.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2601162 | 7.07812 | 57088.906 | 98.38 |
| ^3B2 | 2 | 0.3165184 | 8.61290 | 69467.758 | 98.56 |
| ^3B2 | 3 | 0.3665915 | 9.97546 | 80457.532 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3998774 | 10.88122 | 87762.939 | 95.44 |
| ^1A2 | 2 | 0.4015062 | 10.92554 | 88120.434 | 95.65 |
| ^1A2 | 3 | 0.4904708 | 13.34639 | 107645.907 | 95.09 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3957403 | 10.76864 | 86854.955 | 98.58 |
| ^3A2 | 2 | 0.4008315 | 10.90718 | 87972.334 | 98.50 |
| ^3A2 | 3 | 0.4911119 | 13.36384 | 107786.605 | 98.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.4718146095
2 ^1A1 -106.3786463050
3 ^1A1 -106.3154646130
1 ^3A1 -106.4801464585
2 ^3A1 -106.3859451151
3 ^3A1 -106.3181038457
1 ^1B1 -106.3937516825
2 ^1B1 -106.3347299398
3 ^1B1 -106.2860751463
1 ^3B1 -106.3963702238
2 ^3B1 -106.3399680219
3 ^3B1 -106.2898949264
1 ^1B2 -106.3937516825
2 ^1B2 -106.3347299398
3 ^1B2 -106.2860751463
1 ^3B2 -106.3963702238
2 ^3B2 -106.3399680219
3 ^3B2 -106.2898949264
1 ^1A2 -106.2566090419
2 ^1A2 -106.2549801770
3 ^1A2 -106.1660155751
1 ^3A2 -106.2607461240
2 ^3A2 -106.2556549688
3 ^3A2 -106.1653745051
Total SCF energy: -106.4458050069
Total RSTAR energy: -106.6564864200
Total CC3 energy: -106.6607231184
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1806300 | 4.91519 | 39643.698 | 90.19 |
| ^1A1 | 2 | 0.2753323 | 7.49217 | 60428.462 | 91.22 |
| ^1A1 | 3 | 0.3368212 | 9.16537 | 73923.702 | 90.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1765516 | 4.80421 | 38748.602 | 96.95 |
| ^3A1 | 2 | 0.2704659 | 7.35975 | 59360.395 | 96.74 |
| ^3A1 | 3 | 0.3351424 | 9.11969 | 73555.265 | 96.27 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2606836 | 7.09356 | 57213.430 | 90.61 |
| ^1B1 | 2 | 0.3216534 | 8.75263 | 70594.751 | 91.53 |
| ^1B1 | 3 | 0.3686564 | 10.03165 | 80910.719 | 90.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2588174 | 7.04278 | 56803.847 | 96.73 |
| ^3B1 | 2 | 0.3180639 | 8.65496 | 69806.961 | 97.22 |
| ^3B1 | 3 | 0.3653466 | 9.94159 | 80184.310 | 96.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2606836 | 7.09356 | 57213.430 | 90.61 |
| ^1B2 | 2 | 0.3216534 | 8.75263 | 70594.751 | 91.53 |
| ^1B2 | 3 | 0.3686564 | 10.03165 | 80910.719 | 90.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2588174 | 7.04278 | 56803.847 | 96.73 |
| ^3B2 | 2 | 0.3180639 | 8.65496 | 69806.961 | 97.22 |
| ^3B2 | 3 | 0.3653466 | 9.94159 | 80184.310 | 96.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3996014 | 10.87371 | 87702.366 | 91.63 |
| ^1A2 | 2 | 0.4013854 | 10.92225 | 88093.904 | 91.81 |
| ^1A2 | 3 | 0.4893180 | 13.31502 | 107392.891 | 90.68 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3963361 | 10.78485 | 86985.719 | 97.00 |
| ^3A2 | 2 | 0.4007959 | 10.90621 | 87964.538 | 96.86 |
| ^3A2 | 3 | 0.4901939 | 13.33885 | 107585.123 | 96.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.4800931396
2 ^1A1 -106.3853907831
3 ^1A1 -106.3239019450
1 ^3A1 -106.4841714973
2 ^3A1 -106.3902572576
3 ^3A1 -106.3255806696
1 ^1B1 -106.4000395492
2 ^1B1 -106.3390697636
3 ^1B1 -106.2920667518
1 ^3B1 -106.4019057440
2 ^3B1 -106.3426591982
3 ^3B1 -106.2953765189
1 ^1B2 -106.4000395492
2 ^1B2 -106.3390697636
3 ^1B2 -106.2920667518
1 ^3B2 -106.4019057440
2 ^3B2 -106.3426591982
3 ^3B2 -106.2953765189
1 ^1A2 -106.2611217320
2 ^1A2 -106.2593377542
3 ^1A2 -106.1714050973
1 ^3A2 -106.2643870166
2 ^3A2 -106.2599271879
3 ^3A2 -106.1705292248
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1123.674 155.703
Date and time (Linux) : Wed Oct 9 16:41:48 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 minutes 44 seconds
Total wall time used in DALTON: 2 minutes 36 seconds
Date and time (Linux) : Wed Oct 9 16:41:48 2019
Host name : nazare065.cluster
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