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BSE-PES/Data/diatomics/LIF/DZ/lif_lif-35.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 16:43:24 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.500
*******************************************************************
*********** 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 0.94393912 Isotope 1
3 : 0.00000000 0.00000000 -2.55606088 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 12.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.5560608760
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9439391240
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.852120
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.576459 0.000000 1.000000 0.000000
IC 17.576459 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28753.17 MHz ( 0.959103 cm-1)
@ Nuclear repulsion energy : 7.714285714286 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 0.82726949 2.10270917 7.01388281
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.382997 -2.483467 -1.598781 -0.729630 -0.183903
-0.110422
Huckel EWMO eigenvalues for symmetry : 2
-0.734036 -0.125964
Huckel EWMO eigenvalues for symmetry : 3
-0.734036 -0.125964
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:43:24 2019
Host name : nazare079.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 -106.837106599 1.50D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.977342
@ MULPOP Li 0.79; F -0.79;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.906392429 8.18D-01 -6.93D-02 4 1 1 0
Virial theorem: -V/T = 2.015538
@ MULPOP Li 0.58; F -0.58;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.928367279 1.04D-01 -2.20D-02 4 1 1 0
Virial theorem: -V/T = 2.003572
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.929012248 1.37D-02 -6.45D-04 4 1 1 0
Virial theorem: -V/T = 2.001890
@ MULPOP Li 0.63; F -0.63;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.929051529 3.23D-03 -3.93D-05 4 1 1 0
Virial theorem: -V/T = 2.001904
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 6 -106.929053528 5.30D-04 -2.00D-06 4 1 1 0
Virial theorem: -V/T = 2.001928
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 7 -106.929053587 1.30D-04 -5.82D-08 4 1 1 0
Virial theorem: -V/T = 2.001929
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 8 -106.929053591 1.97D-05 -4.41D-09 4 1 1 0
Virial theorem: -V/T = 2.001928
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 9 -106.929053591 2.12D-06 -1.29D-10 4 1 1 0
Virial theorem: -V/T = 2.001928
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 10 -106.929053591 5.00D-07 -1.39D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.929053591045 5.00D-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 -26.08653130 -2.47891915 -1.33363812 -0.44587876 -0.01060481
0.08880473 0.14493057 0.27253096 0.35514312 0.52910466
0.73595248 1.70204696 2.42453428 4.19425027 4.20553257
8.34158063
2 B1 -0.43019800 0.04552288 0.17454254 0.41923794 1.75626946
4.19911358
3 B2 -0.43019800 0.04552288 0.17454254 0.41923794 1.75626946
4.19911358
4 A2 0.35514312 4.19425027
E(LUMO) : -0.01060481 au (symmetry 1)
- E(HOMO) : -0.43019800 au (symmetry 3)
------------------------------------------
gap : 0.41959318 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.929053591045
@ Nuclear repulsion: 7.714285714286
@ Electronic energy: -114.643339305330
@ Final gradient norm: 0.000000499695
Date and time (Linux) : Wed Oct 9 16:43:24 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0002 1.0011 -0.0175 -0.0010 0.1432 -0.0248 0.4618
2 Li :s 0.0006 0.0039 0.0399 -0.2139 0.0336 0.1754 1.3829
3 Li :s -0.0001 -0.0031 0.0038 0.0634 -0.8505 0.2725 -1.6129
4 Li :pz 0.0007 -0.0081 0.0383 -0.1217 0.2261 -0.4095 -0.6282
5 Li :pz -0.0001 0.0035 -0.0018 0.0744 0.3787 1.0816 0.2353
6 Li :dxx -0.0001 -0.0008 -0.0069 0.0137 0.0005 0.0535 0.0090
7 Li :dyy -0.0001 -0.0008 -0.0069 0.0137 0.0005 0.0535 0.0090
8 Li :dzz 0.0002 -0.0024 0.0056 0.0197 -0.0232 -0.0765 0.1756
9 F :s 1.0005 -0.0008 -0.0092 0.0021 0.0006 -0.0020 0.0032
10 F :s 0.0032 0.0057 0.9456 0.0705 0.0225 -0.1009 0.0571
11 F :s -0.0017 0.0050 0.0324 0.0208 0.0054 -0.0243 -0.0226
12 F :pz -0.0005 -0.0054 -0.0189 0.8952 -0.0494 0.0093 0.0099
13 F :pz 0.0007 0.0004 -0.0036 0.0732 -0.0085 -0.0773 0.0480
Orbital 8 9 10 11 12 13 14
1 Li :s -0.2694 0.0000 -0.1588 -0.8945 0.2816 0.3027 0.0000
2 Li :s -0.8529 0.0000 -0.4677 -3.8652 0.7748 0.9083 0.0000
3 Li :s 0.8363 0.0000 0.3220 -0.3383 -0.2081 -0.1554 -0.0000
4 Li :pz -0.7947 -0.0000 -1.1434 -0.0702 0.2148 0.9224 0.0000
5 Li :pz 0.5334 0.0000 0.3243 0.0668 -0.1999 -0.2067 -0.0000
6 Li :dxx -0.2351 -0.4999 0.2215 1.0836 -0.1100 -0.2158 -0.0139
7 Li :dyy -0.2351 0.4999 0.2215 1.0836 -0.1100 -0.2158 0.0139
8 Li :dzz 0.2595 -0.0000 -0.7759 1.0720 -0.1567 0.2926 -0.0000
9 F :s 0.0063 -0.0000 -0.0567 0.0126 -0.1215 0.7010 -0.0000
10 F :s 0.1012 -0.0000 0.1651 0.0799 -0.5541 2.8673 -0.0000
11 F :s -0.0422 0.0000 1.0399 -0.1484 0.6795 -4.3832 0.0000
12 F :pz -0.2346 0.0000 -0.1167 -0.1253 -1.3432 -0.3887 0.0000
13 F :pz -0.0717 -0.0000 -0.3094 -0.0714 1.7186 0.7864 -0.0000
14 F :dxx 0.0010 -0.0023 -0.0231 0.0063 -0.0350 0.1409 0.5001
15 F :dyy 0.0010 0.0023 -0.0231 0.0063 -0.0350 0.1409 -0.5001
16 F :dzz 0.0012 0.0000 -0.0198 -0.0040 -0.0275 0.1552 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1055 -0.0385 -1.2479 -0.3509 -0.2247 0.0510
2 Li :px -0.0073 -0.9698 0.8352 0.0953 0.0219 -0.0219
3 Li :dxz -0.0679 0.1032 0.2256 -1.0501 -0.3217 0.0674
4 F :px -0.9102 0.1032 0.1017 0.2505 -1.3842 0.0384
5 F :px -0.0580 0.0192 0.0117 0.2166 1.8262 -0.0709
6 F :dxz 0.0058 0.0002 0.0035 0.0055 0.0138 1.0015
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1055 -0.0385 -1.2479 -0.3509 -0.2247 0.0510
2 Li :py -0.0073 -0.9698 0.8352 0.0953 0.0219 -0.0219
3 Li :dyz -0.0679 0.1032 0.2256 -1.0501 -0.3217 0.0674
4 F :py -0.9102 0.1032 0.1017 0.2505 -1.3842 0.0384
5 F :py -0.0580 0.0192 0.0117 0.2166 1.8262 -0.0709
6 F :dyz 0.0058 0.0002 0.0035 0.0055 0.0138 1.0015
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9999 -0.0278
2 F :dxy -0.0045 1.0003
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 16:43:24 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster MP2 energy : -107.1456190418450092
Iter. 1: Coupled cluster CC2 energy : -107.1452987825871617
Iter. 2: Coupled cluster CC2 energy : -107.1490558241162177
Iter. 3: Coupled cluster CC2 energy : -107.1509275952808906
Iter. 4: Coupled cluster CC2 energy : -107.1512377604015711
Iter. 5: Coupled cluster CC2 energy : -107.1512538385898523
Iter. 6: Coupled cluster CC2 energy : -107.1512758667447542
Iter. 7: Coupled cluster CC2 energy : -107.1512904739180385
Iter. 8: Coupled cluster CC2 energy : -107.1512923776491846
Iter. 9: Coupled cluster CC2 energy : -107.1512914838201880
Iter. 10: Coupled cluster CC2 energy : -107.1512907029573398
Iter. 11: Coupled cluster CC2 energy : -107.1512896542645592
Iter. 12: Coupled cluster CC2 energy : -107.1512893137802109
Iter. 13: Coupled cluster CC2 energy : -107.1512893347424153
Iter. 14: Coupled cluster CC2 energy : -107.1512893822037142
Iter. 15: Coupled cluster CC2 energy : -107.1512894299698502
Iter. 16: Coupled cluster CC2 energy : -107.1512894713465869
Iter. 17: Coupled cluster CC2 energy : -107.1512894730175134
CC2 energy converged to within 0.10D-07 is -107.151289473018
Final 2-norm of the CC vector function: 1.02742341D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9290535910
Total MP2 energy: -107.1456190418
Total CC2 energy: -107.1512894730
+--------------------------------------------+
! 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. 54
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1620525556 4.4096743521
2 0.2109792241 5.7410367280
3 0.2145913210 5.8393268831
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.989236917435775
@@ 1 2 -106.940310248890981
@@ 1 3 -106.936698152045722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8518 %
Double Excitation Contribution : 9.1482 %
||T1||/||T2|| : 3.1514
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 | | 0.901755 |
| 1 1 | 2 4 | 38 | | -0.272469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.061293 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.125613 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.072093 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.091803 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.066787 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.089346 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.062548 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.091803 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.066787 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.089346 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.062548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.190632
Printed all double excitations greater than 0.060492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8327 %
Double Excitation Contribution : 8.1673 %
||T1||/||T2|| : 3.3532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.640134 |
| 2 2 | 2 1 | 50 | | 0.211092 |
| 3 3 | 1 1 | 54 | | -0.640134 |
| 3 3 | 2 1 | 55 | | -0.211092 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.072977 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.072977 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.073932 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.071686 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.073746 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.061360 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.061360 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.073932 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.071686 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.073746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191659
Printed all double excitations greater than 0.057157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7964 %
Double Excitation Contribution : 10.2036 %
||T1||/||T2|| : 2.9665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.643926 |
| 3 3 | 1 1 | 54 | | 0.643926 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.071330 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.071330 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.075236 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.069479 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.072361 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.129018 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.075236 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.069479 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.072361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.189522
Printed all double excitations greater than 0.063886
--------------------------
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. 54
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1606497175 4.3715011848
2 0.2075464488 5.6476261584
3 0.2106350890 5.7316723347
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.990639755566150
@@ 1 2 -106.943743024266794
@@ 1 3 -106.940654384023546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5294 %
Double Excitation Contribution (+/-): 1.2768 % / 2.1938 %
||T1||/||T2|| : 5.2738
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 | | 0.920051 |
| 1 1 | 2 4 | 38 | | -0.295736 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.060018 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.042071 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.046041 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.042764 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.045476 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.042071 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.046041 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.042764 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.045476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196499
Printed all double excitations greater than 0.037259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0906 %
Double Excitation Contribution (+/-): 1.3557 % / 1.5537 %
||T1||/||T2|| : 5.7768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.649240 |
| 2 2 | 2 1 | 50 | | 0.229241 |
| 3 3 | 1 1 | 54 | | 0.649240 |
| 3 3 | 2 1 | 55 | | 0.229241 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | (+) 1216 | -0.034748 |
| 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | 0.035990 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (+) 1471 | -0.034748 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.035990 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035042 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.058340 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.035042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9230 %
Double Excitation Contribution (+/-): 0.8830 % / 2.1939 %
||T1||/||T2|| : 5.6124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.655285 |
| 2 2 | 2 1 | 50 | | 0.220260 |
| 3 3 | 1 1 | 54 | | -0.655285 |
| 3 3 | 2 1 | 55 | | -0.220260 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | 0.037273 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | -0.037273 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035981 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.064700 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.035981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035083
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1459159928 3.9705761411
2 0.2277102247 6.1963104129
3 0.2380790941 6.4784617018
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.005373480265774
@@ 2 2 -106.923579248313843
@@ 2 3 -106.913210378922074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4618 %
Double Excitation Contribution : 9.5382 %
||T1||/||T2|| : 3.0796
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 | | 0.897679 |
| 1 2 | 2 1 | 22 | | -0.277448 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.107423 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.064805 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.108578 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.081174 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.103057 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.069679 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.091854 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.068193 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.090049 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.062625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.190223
Printed all double excitations greater than 0.061768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1942 %
Double Excitation Contribution : 8.8058 %
||T1||/||T2|| : 3.2181
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 | | 0.897290 |
| 2 1 | 2 4 | 17 | | 0.311906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.097020 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.063590 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.088035 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.061546 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.088533 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.060390 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.086206 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.061541 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.060924 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.118409 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.071169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.190991
Printed all double excitations greater than 0.059349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6299 %
Double Excitation Contribution : 8.3701 %
||T1||/||T2|| : 3.3087
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 | | 0.240505 |
| 1 2 | 2 1 | 22 | | 0.864714 |
| 1 2 | 3 1 | 23 | | -0.292695 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.062714 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.095472 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.063096 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.096406 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.067888 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.080199 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.080368 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.061018 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.091511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.191447
Printed all double excitations greater than 0.057862
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1457392964 3.9657679898
2 0.2269386746 6.1753154662
3 0.2342342437 6.3738380014
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.005550176582489
@@ 2 2 -106.924350798433409
@@ 2 3 -106.917055229282241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5042 %
Double Excitation Contribution (+/-): 1.1148 % / 2.3810 %
||T1||/||T2|| : 5.2541
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 | | 0.921955 |
| 1 2 | 2 1 | 22 | | -0.299566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.054785 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.051298 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.037721 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.049957 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.052825 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.041730 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.047094 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.042835 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.046208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196473
Printed all double excitations greater than 0.037394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8449 %
Double Excitation Contribution (+/-): 0.9884 % / 2.1667 %
||T1||/||T2|| : 5.5403
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 | | 0.914526 |
| 2 1 | 2 4 | 17 | | 0.327450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.042931 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041109 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.044220 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.041238 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.044993 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040935 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.043841 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.058882 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.036443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196820
Printed all double excitations greater than 0.035525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9055 %
Double Excitation Contribution (+/-): 1.0076 % / 2.0870 %
||T1||/||T2|| : 5.5960
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 | | 0.258017 |
| 1 2 | 2 1 | 22 | | 0.869886 |
| 1 2 | 3 1 | 23 | | -0.311182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.044186 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.044490 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (+) 1272 | -0.035374 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.039967 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.035183 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.040164 |
| 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.041055 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.045899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035183
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1459159928 3.9705761411
2 0.2277102247 6.1963104129
3 0.2380790941 6.4784617018
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.005373480265774
@@ 3 2 -106.923579248313843
@@ 3 3 -106.913210378922074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4618 %
Double Excitation Contribution : 9.5382 %
||T1||/||T2|| : 3.0796
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 | | 0.897679 |
| 1 3 | 2 1 | 24 | | -0.277448 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.090049 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.062625 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.108578 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.081174 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.103057 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.069679 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.107423 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.064805 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.091854 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.068193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.190223
Printed all double excitations greater than 0.061768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1942 %
Double Excitation Contribution : 8.8058 %
||T1||/||T2|| : 3.2181
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 | | 0.897290 |
| 3 1 | 2 4 | 17 | | 0.311906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.088533 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.060390 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.086206 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.061541 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.097020 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.063590 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.088035 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.061546 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.060924 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.118409 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.071169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.190991
Printed all double excitations greater than 0.059349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6299 %
Double Excitation Contribution : 8.3701 %
||T1||/||T2|| : 3.3087
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 | | 0.240505 |
| 1 3 | 2 1 | 24 | | 0.864714 |
| 1 3 | 3 1 | 25 | | -0.292695 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.091511 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.062714 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.080199 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.080368 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.061018 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.095472 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.063096 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.096406 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.067888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.191447
Printed all double excitations greater than 0.057862
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1457392964 3.9657679898
2 0.2269386746 6.1753154662
3 0.2342342437 6.3738380014
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.005550176582489
@@ 3 2 -106.924350798433409
@@ 3 3 -106.917055229282241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5042 %
Double Excitation Contribution (+/-): 1.1148 % / 2.3810 %
||T1||/||T2|| : 5.2541
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 | | 0.921955 |
| 1 3 | 2 1 | 24 | | -0.299566 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.046208 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.051298 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.037721 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.052825 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.054785 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.047094 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.049957 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.041730 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.042835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196473
Printed all double excitations greater than 0.037394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8449 %
Double Excitation Contribution (+/-): 0.9884 % / 2.1667 %
||T1||/||T2|| : 5.5403
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 | | 0.914526 |
| 3 1 | 2 4 | 17 | | 0.327450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.044993 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.043841 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.042931 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041109 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.044220 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.058882 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.036443 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.040935 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.041238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196820
Printed all double excitations greater than 0.035525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9055 %
Double Excitation Contribution (+/-): 1.0076 % / 2.0870 %
||T1||/||T2|| : 5.5960
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 | | 0.258017 |
| 1 3 | 2 1 | 24 | | 0.869886 |
| 1 3 | 3 1 | 25 | | -0.311182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.045899 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.039967 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.040164 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.044186 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.044490 |
| 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.041055 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.035183 |
| 2 1 3 2 | 1 6 1 1 | 14 26 | (+) 2436 | 0.035374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035183
*******************************************************************************
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 9
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 0.2109798895 5.7410548344
2 0.2127102905 5.7881414397
3 0.3078997270 8.3783777682
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.940309583495505
@@ 4 2 -106.938579182537168
@@ 4 3 -106.843389746066009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7427 %
Double Excitation Contribution : 9.2573 %
||T1||/||T2|| : 3.1309
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 | | 0.636333 |
| 2 3 | 2 1 | 15 | | 0.209839 |
| 3 2 | 1 1 | 9 | | 0.636315 |
| 3 2 | 2 1 | 10 | | 0.209832 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.072549 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.077160 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.071306 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.069802 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.063008 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.072547 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.069800 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063007 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.077162 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190518
Printed all double excitations greater than 0.060852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2036 %
Double Excitation Contribution : 8.7964 %
||T1||/||T2|| : 3.2200
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 | | -0.638699 |
| 2 3 | 2 1 | 15 | | -0.208300 |
| 3 2 | 1 1 | 9 | | 0.638728 |
| 3 2 | 2 1 | 10 | | 0.208310 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.072915 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.068626 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.071029 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.068623 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063242 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.072918 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.068626 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063244 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.068623 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191001
Printed all double excitations greater than 0.059318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7357 %
Double Excitation Contribution : 9.2643 %
||T1||/||T2|| : 3.1296
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 | | -0.209252 |
| 2 3 | 2 1 | 15 | | 0.636095 |
| 3 2 | 1 1 | 9 | | -0.209224 |
| 3 2 | 2 1 | 10 | | 0.636017 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.074074 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.063993 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.074081 |
| 3 1 2 1 | 5 8 1 3 | 13 32 | 1727 | -0.067751 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.071567 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.064000 |
| 4 2 1 2 | 2 1 1 1 | 2 49 | 2022 | -0.067759 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.071575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190511
Printed all double excitations greater than 0.060875
*******************************************************************************
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 9
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 0.2106352812 5.7316775658
2 0.2122036604 5.7743553327
3 0.3079551692 8.3798864292
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.940654191782997
@@ 4 2 -106.939085812662370
@@ 4 3 -106.843334303794748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9231 %
Double Excitation Contribution (+/-): 0.8831 % / 2.1939 %
||T1||/||T2|| : 5.6125
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 | | 0.655273 |
| 2 3 | 2 1 | 15 | | 0.220251 |
| 3 2 | 1 1 | 9 | | 0.655301 |
| 3 2 | 2 1 | 10 | | 0.220261 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.037276 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036270 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.037277 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7484 %
Double Excitation Contribution (+/-): 0.9054 % / 2.3461 %
||T1||/||T2|| : 5.4548
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 | | 0.657634 |
| 2 3 | 2 1 | 15 | | 0.214927 |
| 3 2 | 1 1 | 9 | | -0.657596 |
| 3 2 | 2 1 | 10 | | -0.214915 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.037515 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | -0.039109 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036836 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.037513 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | 0.039112 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196722
Printed all double excitations greater than 0.036064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5072 %
Double Excitation Contribution (+/-): 1.1203 % / 2.3725 %
||T1||/||T2|| : 5.2564
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 | | -0.219345 |
| 2 3 | 2 1 | 15 | | 0.653644 |
| 3 2 | 1 1 | 9 | | -0.219455 |
| 3 2 | 2 1 | 10 | | 0.653977 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | (-) 1718 | 0.038016 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | (-) 2008 | 0.037998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196476
Printed all double excitations greater than 0.037378
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -107.1512894730175134
Iter. 1: Coupled cluster CCSD energy : -107.1410760870738983
Iter. 2: Coupled cluster CCSD energy : -107.1436201700223734
Iter. 3: Coupled cluster CCSD energy : -107.1453829413151340
Iter. 4: Coupled cluster CCSD energy : -107.1451600193438338
Iter. 5: Coupled cluster CCSD energy : -107.1450214630825286
Iter. 6: Coupled cluster CCSD energy : -107.1449618230206653
Iter. 7: Coupled cluster CCSD energy : -107.1449370443607165
Iter. 8: Coupled cluster CCSD energy : -107.1449319135612939
Iter. 9: Coupled cluster CCSD energy : -107.1449338561796623
Iter. 10: Coupled cluster CCSD energy : -107.1449344811205151
Iter. 11: Coupled cluster CCSD energy : -107.1449351260168328
Iter. 12: Coupled cluster CCSD energy : -107.1449351199439519
CCSD energy converged to within 0.10D-07 is -107.144935119944
Final 2-norm of the CC vector function: 5.65489490D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9290535910
Total RSTAR energy: -107.1512894730
Total CCSD energy: -107.1449351199
+--------------------------------------------+
! 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 0.2032925168 5.5318707828
2 0.2449227231 6.6646863201
3 0.2634690347 7.1693571308
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.941642603100476
@@ 1 2 -106.900012396842371
@@ 1 3 -106.881466085238173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1851 %
Double Excitation Contribution : 4.8149 %
||T1||/||T2|| : 4.4462
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 | | 0.901434 |
| 1 1 | 2 4 | 38 | | -0.328095 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.086933 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069008 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.061655 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.051826 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.061655 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.051826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195126
Printed all double excitations greater than 0.043886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2490 %
Double Excitation Contribution : 4.7510 %
||T1||/||T2|| : 4.4775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.637028 |
| 2 2 | 2 1 | 50 | | 0.246506 |
| 3 3 | 1 1 | 54 | | -0.637028 |
| 3 3 | 2 1 | 55 | | -0.246506 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.046702 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.046702 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.047598 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.061614 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.048476 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.047598 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.061614 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.048476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195191
Printed all double excitations greater than 0.043593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0004 %
Double Excitation Contribution : 4.9996 %
||T1||/||T2|| : 4.3591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.657915 |
| 3 3 | 1 1 | 54 | | 0.657915 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.057899 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.049198 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.063836 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.057899 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.049198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.194936
Printed all double excitations greater than 0.044719
--------------------------
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 0.1982358727 5.3942724952
2 0.2374438112 6.4611747743
3 0.2422355890 6.5915656823
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.946699247282211
@@ 1 2 -106.907491308765543
@@ 1 3 -106.902699530917445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3939 %
Double Excitation Contribution (+/-): 0.4821 % / 1.1240 %
||T1||/||T2|| : 7.8270
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 | | 0.897539 |
| 1 1 | 2 4 | 38 | | -0.351444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.038427 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.034269 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.026443 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.030953 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | (-) 1363 | 0.025913 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.026443 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.030953 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | (-) 1633 | 0.025913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5292 %
Double Excitation Contribution (+/-): 0.5663 % / 0.9044 %
||T1||/||T2|| : 8.1849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.630714 |
| 2 2 | 2 1 | 50 | | 0.264980 |
| 3 3 | 1 1 | 54 | | 0.630714 |
| 3 3 | 2 1 | 55 | | 0.264980 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.027468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4501 %
Double Excitation Contribution (+/-): 0.3657 % / 1.1842 %
||T1||/||T2|| : 7.9699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.642629 |
| 2 2 | 2 1 | 50 | | 0.257609 |
| 3 3 | 1 1 | 54 | | -0.642629 |
| 3 3 | 2 1 | 55 | | -0.257609 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.032104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024899
*******************************************************************************
--------------------------
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 0.1858453557 5.0571093773
2 0.2618122107 7.1242726549
3 0.2718454900 7.3972920728
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.959089764255083
@@ 2 2 -106.883122909291075
@@ 2 3 -106.873089629991540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9845 %
Double Excitation Contribution : 5.0155 %
||T1||/||T2|| : 4.3518
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 | | 0.900642 |
| 1 2 | 2 1 | 22 | | -0.330516 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.068718 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.053608 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.055465 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.048281 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.079235 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.068355 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.062607 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.052435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194920
Printed all double excitations greater than 0.044790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1197 %
Double Excitation Contribution : 4.8803 %
||T1||/||T2|| : 4.4148
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 | | 0.893998 |
| 2 1 | 2 4 | 17 | | 0.364947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.050368 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.063133 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051743 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.060609 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051051 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.081534 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.067660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195059
Printed all double excitations greater than 0.044183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2836 %
Double Excitation Contribution : 4.7164 %
||T1||/||T2|| : 4.4947
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 | | 0.298231 |
| 1 2 | 2 1 | 22 | | 0.844092 |
| 1 2 | 3 1 | 23 | | -0.345754 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.051029 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.051213 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.073947 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.066035 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.055342 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.050531 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.057580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195227
Printed all double excitations greater than 0.043435
*******************************************************************************
--------------------------
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 0.1836028320 4.9960872042
2 0.2592949707 7.0557750722
3 0.2666382637 7.2555962392
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.961332287921422
@@ 2 2 -106.885640149216371
@@ 2 3 -106.878296856221183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3455 %
Double Excitation Contribution (+/-): 0.4286 % / 1.2259 %
||T1||/||T2|| : 7.7099
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 | | 0.902892 |
| 1 2 | 2 1 | 22 | | -0.361243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.034023 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | 0.026888 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.026278 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.027629 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.039070 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.034195 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.026366 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.031601 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | (-) 1217 | -0.026368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.025725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4398 %
Double Excitation Contribution (+/-): 0.3902 % / 1.1700 %
||T1||/||T2|| : 7.9433
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 | | 0.889572 |
| 2 1 | 2 4 | 17 | | 0.382557 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.030440 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025518 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.025553 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.030366 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025478 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.039663 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.033825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4470 %
Double Excitation Contribution (+/-): 0.3987 % / 1.1542 %
||T1||/||T2|| : 7.9620
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 | | 0.328134 |
| 1 2 | 2 1 | 22 | | 0.825803 |
| 1 2 | 3 1 | 23 | | -0.358318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | 0.025102 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.033413 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.031688 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.027444 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.028547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024924
*******************************************************************************
--------------------------
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 0.1858453557 5.0571093773
2 0.2618122107 7.1242726549
3 0.2718454900 7.3972920728
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.959089764255083
@@ 3 2 -106.883122909291075
@@ 3 3 -106.873089629991540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9845 %
Double Excitation Contribution : 5.0155 %
||T1||/||T2|| : 4.3518
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 | | 0.900642 |
| 1 3 | 2 1 | 24 | | -0.330516 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.062607 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.052435 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.055465 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.048281 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.079235 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.068355 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.068718 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.053608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194920
Printed all double excitations greater than 0.044790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1197 %
Double Excitation Contribution : 4.8803 %
||T1||/||T2|| : 4.4148
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 | | 0.893998 |
| 3 1 | 2 4 | 17 | | 0.364947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.060609 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051051 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.050368 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.063133 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051743 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.081534 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.067660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195059
Printed all double excitations greater than 0.044183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2836 %
Double Excitation Contribution : 4.7164 %
||T1||/||T2|| : 4.4947
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 | | 0.298231 |
| 1 3 | 2 1 | 24 | | 0.844092 |
| 1 3 | 3 1 | 25 | | -0.345754 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.057580 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.051029 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.055342 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.050531 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.051213 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.073947 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.066035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195227
Printed all double excitations greater than 0.043435
*******************************************************************************
--------------------------
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 0.1836028320 4.9960872042
2 0.2592949707 7.0557750722
3 0.2666382637 7.2555962392
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.961332287921422
@@ 3 2 -106.885640149216371
@@ 3 3 -106.878296856221183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3455 %
Double Excitation Contribution (+/-): 0.4286 % / 1.2259 %
||T1||/||T2|| : 7.7099
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 | | 0.902892 |
| 1 3 | 2 1 | 24 | | -0.361243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.031601 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | (-) 1328 | -0.026368 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.026278 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.039070 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.034195 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.034023 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | 0.026888 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.027629 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.026366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.025725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4398 %
Double Excitation Contribution (+/-): 0.3902 % / 1.1700 %
||T1||/||T2|| : 7.9433
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 | | 0.889572 |
| 3 1 | 2 4 | 17 | | 0.382557 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.030366 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025478 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.030440 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025518 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.039663 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.033825 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.025553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4470 %
Double Excitation Contribution (+/-): 0.3987 % / 1.1542 %
||T1||/||T2|| : 7.9620
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 | | 0.328134 |
| 1 3 | 2 1 | 24 | | 0.825803 |
| 1 3 | 3 1 | 25 | | -0.358318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.028547 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | 0.025102 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.027444 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.033413 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.031688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024924
*******************************************************************************
--------------------------
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 0.2449220119 6.6646669666
2 0.2461267953 6.6974507908
3 0.3469804576 9.4418185445
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.900013108068094
@@ 4 2 -106.898808324660763
@@ 4 3 -106.797954662365626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8958 %
Double Excitation Contribution : 5.1042 %
||T1||/||T2|| : 4.3118
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 | | 0.635848 |
| 2 3 | 2 1 | 15 | | 0.246044 |
| 3 2 | 1 1 | 9 | | 0.635848 |
| 3 2 | 2 1 | 10 | | 0.246044 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.046616 |
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.047978 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.055546 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.047978 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.045316 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.046616 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.045316 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.055546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194829
Printed all double excitations greater than 0.045185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1596 %
Double Excitation Contribution : 4.8404 %
||T1||/||T2|| : 4.4339
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 | | -0.637118 |
| 2 3 | 2 1 | 15 | | -0.245681 |
| 3 2 | 1 1 | 9 | | 0.637118 |
| 3 2 | 2 1 | 10 | | 0.245681 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.046767 |
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | -0.047804 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.054681 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.047804 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.045084 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.046767 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.045084 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.054681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195100
Printed all double excitations greater than 0.044002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0595 %
Double Excitation Contribution : 4.9405 %
||T1||/||T2|| : 4.3864
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 | | -0.259711 |
| 2 3 | 2 1 | 15 | | 0.632081 |
| 3 2 | 1 1 | 9 | | -0.259701 |
| 3 2 | 2 1 | 10 | | 0.632054 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.048152 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.045541 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.048154 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.055498 |
| 2 1 3 1 | 3 8 1 3 | 16 32 | 1730 | 0.047363 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.045543 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.055500 |
| 4 2 1 2 | 1 1 3 1 | 5 49 | 2025 | 0.047365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194997
Printed all double excitations greater than 0.044455
*******************************************************************************
--------------------------
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 0.2422311693 6.5914454163
2 0.2456644663 6.6848701785
3 0.3462488700 9.4219110347
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.902703950613372
@@ 4 2 -106.899270653671124
@@ 4 3 -106.798686249913246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4500 %
Double Excitation Contribution (+/-): 0.3656 % / 1.1843 %
||T1||/||T2|| : 7.9697
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 | | 0.642622 |
| 2 3 | 2 1 | 15 | | 0.257623 |
| 3 2 | 1 1 | 9 | | 0.642623 |
| 3 2 | 2 1 | 10 | | 0.257623 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.027438 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.027438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3764 %
Double Excitation Contribution (+/-): 0.3736 % / 1.2500 %
||T1||/||T2|| : 7.7842
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 | | 0.647422 |
| 2 3 | 2 1 | 15 | | 0.250222 |
| 3 2 | 1 1 | 9 | | -0.647422 |
| 3 2 | 2 1 | 10 | | -0.250222 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.028133 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.028133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3277 %
Double Excitation Contribution (+/-): 0.4349 % / 1.2374 %
||T1||/||T2|| : 7.6681
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 | | -0.273638 |
| 2 3 | 2 1 | 15 | | 0.637571 |
| 3 2 | 1 1 | 9 | | -0.273646 |
| 3 2 | 2 1 | 10 | | 0.637588 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.027374 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.027374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025863
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -107.1449351199439519
Iter. 1: Coupled cluster CC3 energy : -107.1496479101727886
Iter. 2: Coupled cluster CC3 energy : -107.1490077134278067
Iter. 3: Coupled cluster CC3 energy : -107.1492068136484903
Iter. 4: Coupled cluster CC3 energy : -107.1492963119808906
Iter. 5: Coupled cluster CC3 energy : -107.1493243819996763
Iter. 6: Coupled cluster CC3 energy : -107.1493228939915383
Iter. 7: Coupled cluster CC3 energy : -107.1493221185927354
Iter. 8: Coupled cluster CC3 energy : -107.1493221473612465
Iter. 9: Coupled cluster CC3 energy : -107.1493220558743928
Iter. 10: Coupled cluster CC3 energy : -107.1493221707647052
Iter. 11: Coupled cluster CC3 energy : -107.1493221920814989
Iter. 12: Coupled cluster CC3 energy : -107.1493221720704554
Iter. 13: Coupled cluster CC3 energy : -107.1493221710596941
CC3 energy converged to within 0.10D-07 is -107.149322171060
Final 2-norm of the CC vector function: 2.66091759D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9290535910
Total RSTAR energy: -107.1449351199
Total CC3 energy: -107.1493221711
+--------------------------------------------+
! 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= 0.263469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1976139288 5.3773485414
2 0.2431620012 6.6167746398
3 0.2545035607 6.9253941720
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.951708242276709
@@ 1 2 -106.906160169862886
@@ 1 3 -106.894818610397493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1959 %
Double Excitation Contribution : 10.8041 %
||T1||/||T2|| : 2.8733
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 | | 0.877198 |
| 1 1 | 2 4 | 38 | | -0.307756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.137048 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.067567 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.097428 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.076969 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.101653 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.097428 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.076969 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.101653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.188887
Printed all double excitations greater than 0.065739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9478 %
Double Excitation Contribution : 9.0522 %
||T1||/||T2|| : 3.1697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.620387 |
| 2 2 | 2 1 | 50 | | 0.246532 |
| 3 3 | 1 1 | 54 | | -0.620387 |
| 3 3 | 2 1 | 55 | | -0.246532 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.077297 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.077297 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.067698 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.079969 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085538 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062186 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062186 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.067698 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.079969 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.190733
Printed all double excitations greater than 0.060174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8271 %
Double Excitation Contribution : 12.1729 %
||T1||/||T2|| : 2.6861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.627793 |
| 2 2 | 2 1 | 50 | | 0.194671 |
| 3 3 | 1 1 | 54 | | 0.627793 |
| 3 3 | 2 1 | 55 | | 0.194671 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.076396 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.076396 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.072213 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.079872 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084250 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.138012 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074612 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.072980 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074612 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.072980 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.072213 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.079872 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.187432
Printed all double excitations greater than 0.069779
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= 0.254504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197690 5.379419
2 0.243198 6.617763
3 0.254608 6.928239
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= 0.254608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197689 5.379400
2 0.243198 6.617757
3 0.254607 6.928212
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.894715043761167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2613 %
Double Excitation Contribution : 10.7387 %
||T1||/||T2|| : 2.8831
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 | | 0.877509 |
| 1 1 | 2 4 | 38 | | -0.307856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.136664 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.067608 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.096863 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.076614 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.101362 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.096863 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.076614 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.101362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.188956
Printed all double excitations greater than 0.065540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9850 %
Double Excitation Contribution : 9.0150 %
||T1||/||T2|| : 3.1769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.620517 |
| 2 2 | 2 1 | 50 | | 0.246572 |
| 3 3 | 1 1 | 54 | | -0.620517 |
| 3 3 | 2 1 | 55 | | -0.246572 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.077074 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.077074 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.067452 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.079734 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085388 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062030 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062030 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.067452 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.079734 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.190772
Printed all double excitations greater than 0.060050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9065 %
Double Excitation Contribution : 12.0935 %
||T1||/||T2|| : 2.6961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.628077 |
| 2 2 | 2 1 | 50 | | 0.194726 |
| 3 3 | 1 1 | 54 | | 0.628077 |
| 3 3 | 2 1 | 55 | | 0.194726 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.076114 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.076114 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.071906 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.079566 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084065 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.137269 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074253 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.072771 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074253 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.072771 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.071906 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.079566 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.187517
Printed all double excitations greater than 0.069551
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= 0.243198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197795 5.382279
2 0.243247 6.619083
Converged root to diff. -0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.906075357168930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3407 %
Double Excitation Contribution : 10.6593 %
||T1||/||T2|| : 2.8951
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 | | 0.877881 |
| 1 1 | 2 4 | 38 | | -0.308067 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.136202 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.067671 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.096186 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.076166 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.100994 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.096186 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.076166 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.100994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.189040
Printed all double excitations greater than 0.065297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0310 %
Double Excitation Contribution : 8.9690 %
||T1||/||T2|| : 3.1858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.620679 |
| 2 2 | 2 1 | 50 | | 0.246618 |
| 3 3 | 1 1 | 54 | | -0.620679 |
| 3 3 | 2 1 | 55 | | -0.246618 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.076797 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.076797 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.067154 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.079434 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085206 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.061839 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.061839 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.067154 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.079434 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.190820
Printed all double excitations greater than 0.059897
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198171 5.392510
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198169 5.392456
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 -106.951153042211573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6433 %
Double Excitation Contribution : 10.3567 %
||T1||/||T2|| : 2.9420
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 | | 0.879033 |
| 1 1 | 2 4 | 38 | | -0.309389 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.134367 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.067845 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.093535 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.074444 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.099565 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.093535 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.074444 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.099565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.189360
Printed all double excitations greater than 0.064364
--------------------------
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= 0.242236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1948184651 5.3012801045
2 0.2378528837 6.4723062029
3 0.2417702889 6.5789042221
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.954503705980940
@@ 1 2 -106.911469287391483
@@ 1 3 -106.907551882150628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9560 %
Double Excitation Contribution (+/-): 1.5380 % / 2.5061 %
||T1||/||T2|| : 4.8711
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 | | 0.895127 |
| 1 1 | 2 4 | 38 | | -0.335109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.061591 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.047909 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.048057 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047293 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051211 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.047909 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.048057 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047293 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195914
Printed all double excitations greater than 0.040219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8274 %
Double Excitation Contribution (+/-): 1.5642 % / 1.6083 %
||T1||/||T2|| : 5.5245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.627353 |
| 2 2 | 2 1 | 50 | | 0.265698 |
| 3 3 | 1 1 | 54 | | 0.627353 |
| 3 3 | 2 1 | 55 | | 0.265698 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | (+) 1216 | -0.036525 |
| 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | 0.037703 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (+) 1471 | -0.036525 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.037703 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.060853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196802
Printed all double excitations greater than 0.035623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6805 %
Double Excitation Contribution (+/-): 0.8338 % / 2.4857 %
||T1||/||T2|| : 5.3968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.636015 |
| 2 2 | 2 1 | 50 | | 0.258447 |
| 3 3 | 1 1 | 54 | | -0.636015 |
| 3 3 | 2 1 | 55 | | -0.258447 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | 0.039284 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | -0.039284 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.064770 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.037702 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.037964 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.037702 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.037964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036439
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= 0.241770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194814 5.301162
2 0.237849 6.472200
3 0.241766 6.578799
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.907555752069044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9560 %
Double Excitation Contribution (+/-): 1.5380 % / 2.5061 %
||T1||/||T2|| : 4.8711
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 | | 0.895127 |
| 1 1 | 2 4 | 38 | | -0.335109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.061591 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.047909 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.048057 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047293 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051211 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.047909 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.048057 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047293 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195914
Printed all double excitations greater than 0.040219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8274 %
Double Excitation Contribution (+/-): 1.5642 % / 1.6083 %
||T1||/||T2|| : 5.5245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.627353 |
| 2 2 | 2 1 | 50 | | 0.265698 |
| 3 3 | 1 1 | 54 | | 0.627353 |
| 3 3 | 2 1 | 55 | | 0.265698 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | (+) 1216 | -0.036525 |
| 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | 0.037703 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (+) 1471 | -0.036525 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.037703 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.060853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196802
Printed all double excitations greater than 0.035623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6805 %
Double Excitation Contribution (+/-): 0.8338 % / 2.4857 %
||T1||/||T2|| : 5.3968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.636015 |
| 2 2 | 2 1 | 50 | | 0.258447 |
| 3 3 | 1 1 | 54 | | -0.636015 |
| 3 3 | 2 1 | 55 | | -0.258447 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | 0.039284 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | -0.039284 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.064770 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.037702 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.037964 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.037702 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.037964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036439
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= 0.237849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194859 5.302373
2 0.237872 6.472827
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.911450161454482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9688 %
Double Excitation Contribution (+/-): 1.5325 % / 2.4987 %
||T1||/||T2|| : 4.8792
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 | | 0.895194 |
| 1 1 | 2 4 | 38 | | -0.335108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.061489 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.047784 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.047932 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047224 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051142 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.047784 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.047932 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047224 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195927
Printed all double excitations greater than 0.040156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8350 %
Double Excitation Contribution (+/-): 1.5597 % / 1.6053 %
||T1||/||T2|| : 5.5313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.627385 |
| 2 2 | 2 1 | 50 | | 0.265686 |
| 3 3 | 1 1 | 54 | | 0.627385 |
| 3 3 | 2 1 | 55 | | 0.265686 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | (+) 1216 | -0.036471 |
| 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | 0.037650 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (+) 1471 | -0.036471 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.037650 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.060717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196810
Printed all double excitations greater than 0.035581
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195114 5.309324
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195116 5.309387
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 -106.954205797367820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0945 %
Double Excitation Contribution (+/-): 1.4725 % / 2.4330 %
||T1||/||T2|| : 4.9603
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 | | 0.895477 |
| 1 1 | 2 4 | 38 | | -0.335857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.060672 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.046405 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.046737 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.046473 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.050449 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.046405 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.046737 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.046473 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.050449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196056
Printed all double excitations greater than 0.039525
*******************************************************************************
--------------------------
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= 0.271845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1810554037 4.9267681536
2 0.2596861414 7.0664193688
3 0.2712423434 7.3808796201
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.968266767349789
@@ 2 2 -106.889636029618217
@@ 2 3 -106.878079827665189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0387 %
Double Excitation Contribution : 10.9613 %
||T1||/||T2|| : 2.8501
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 | | 0.873878 |
| 1 2 | 2 1 | 22 | | -0.312229 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.118834 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.102988 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.083968 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116768 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.067069 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.098422 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.078485 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.102751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.188721
Printed all double excitations greater than 0.066216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2246 %
Double Excitation Contribution : 9.7754 %
||T1||/||T2|| : 3.0381
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 | | 0.867474 |
| 2 1 | 2 4 | 17 | | 0.363687 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.093195 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.071782 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.096252 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.089795 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.069853 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.094364 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.121268 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.066784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.189973
Printed all double excitations greater than 0.062531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4339 %
Double Excitation Contribution : 9.5661 %
||T1||/||T2|| : 3.0747
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 | | 0.275684 |
| 1 2 | 2 1 | 22 | | 0.826433 |
| 1 2 | 3 1 | 23 | | -0.333912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.091364 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.070758 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.104016 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.065271 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.082749 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.063460 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.086180 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.095947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.190193
Printed all double excitations greater than 0.061858
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= 0.271242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181060 4.926897
2 0.259689 7.066495
3 0.271244 7.380936
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.878077744132653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0387 %
Double Excitation Contribution : 10.9613 %
||T1||/||T2|| : 2.8501
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 | | 0.873876 |
| 1 2 | 2 1 | 22 | | -0.312237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.118833 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.102988 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.083968 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116767 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.067069 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.098422 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.078485 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.102750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.188721
Printed all double excitations greater than 0.066216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2246 %
Double Excitation Contribution : 9.7754 %
||T1||/||T2|| : 3.0381
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 | | 0.867474 |
| 2 1 | 2 4 | 17 | | 0.363687 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.093195 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.071782 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.096252 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.089795 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.069853 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.094364 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.121268 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.066784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.189973
Printed all double excitations greater than 0.062531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4339 %
Double Excitation Contribution : 9.5661 %
||T1||/||T2|| : 3.0747
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 | | 0.275691 |
| 1 2 | 2 1 | 22 | | 0.826430 |
| 1 2 | 3 1 | 23 | | -0.333913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.091364 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.070757 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.104016 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.065270 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.082748 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.063460 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.086180 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.095947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.190193
Printed all double excitations greater than 0.061858
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= 0.259689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181148 4.929279
2 0.259738 7.067842
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.889583732093371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1202 %
Double Excitation Contribution : 10.8798 %
||T1||/||T2|| : 2.8620
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 | | 0.874288 |
| 1 2 | 2 1 | 22 | | -0.312367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.118308 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.102406 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.083577 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116420 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.067123 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.097710 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.078018 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.102370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.188807
Printed all double excitations greater than 0.065969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2851 %
Double Excitation Contribution : 9.7149 %
||T1||/||T2|| : 3.0485
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 | | 0.867783 |
| 2 1 | 2 4 | 17 | | 0.363767 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.092690 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.071434 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.095959 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.089235 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.069486 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.094067 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.120890 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.066818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.190037
Printed all double excitations greater than 0.062338
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181714 4.944690
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181711 4.944600
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.967611443861202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5989 %
Double Excitation Contribution : 10.4011 %
||T1||/||T2|| : 2.9350
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 | | 0.876396 |
| 1 2 | 2 1 | 22 | | -0.313932 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.115133 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.098950 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.081271 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.114344 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.067385 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.093402 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.075154 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.099977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.189313
Printed all double excitations greater than 0.064502
*******************************************************************************
--------------------------
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= 0.266638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1799073590 4.8955282685
2 0.2582332846 7.0268851226
3 0.2666615323 7.2562294090
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.969414812038423
@@ 2 2 -106.891088886474449
@@ 2 3 -106.882660638775803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9086 %
Double Excitation Contribution (+/-): 1.2484 % / 2.8430 %
||T1||/||T2|| : 4.8416
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 | | 0.897563 |
| 1 2 | 2 1 | 22 | | -0.342488 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.060450 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.051851 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.042239 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.053220 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.059168 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.048132 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.050339 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.047701 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195866
Printed all double excitations greater than 0.040454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5370 %
Double Excitation Contribution (+/-): 0.9981 % / 2.4649 %
||T1||/||T2|| : 5.2798
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 | | 0.884048 |
| 2 1 | 2 4 | 17 | | 0.384374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.043703 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.040095 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.047887 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.043625 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.045471 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043679 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.047972 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.061141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4863 %
Double Excitation Contribution (+/-): 1.0853 % / 2.4284 %
||T1||/||T2|| : 5.2402
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 | | 0.302439 |
| 1 2 | 2 1 | 22 | | 0.828401 |
| 1 2 | 3 1 | 23 | | -0.352444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.042648 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.048812 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.041505 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.043413 |
| 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.041696 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.048311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.196455
Printed all double excitations greater than 0.037490
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= 0.266662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179908 4.895534
2 0.258233 7.026890
3 0.266662 7.256235
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.882660431079060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9086 %
Double Excitation Contribution (+/-): 1.2484 % / 2.8430 %
||T1||/||T2|| : 4.8416
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 | | 0.897563 |
| 1 2 | 2 1 | 22 | | -0.342488 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.060450 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.051851 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.042239 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.053220 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.059168 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.048132 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.050339 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.047701 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195866
Printed all double excitations greater than 0.040454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5370 %
Double Excitation Contribution (+/-): 0.9981 % / 2.4649 %
||T1||/||T2|| : 5.2798
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 | | 0.884048 |
| 2 1 | 2 4 | 17 | | 0.384374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.043703 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.040095 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.047887 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.043625 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.045471 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043679 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.047972 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.061141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4863 %
Double Excitation Contribution (+/-): 1.0853 % / 2.4284 %
||T1||/||T2|| : 5.2402
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 | | 0.302440 |
| 1 2 | 2 1 | 22 | | 0.828401 |
| 1 2 | 3 1 | 23 | | -0.352444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.042648 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.048812 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.041505 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.043413 |
| 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.041696 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.048311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.196455
Printed all double excitations greater than 0.037490
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= 0.258233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179965 4.897087
2 0.258265 7.027748
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.891057163150151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9339 %
Double Excitation Contribution (+/-): 1.2395 % / 2.8266 %
||T1||/||T2|| : 4.8573
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 | | 0.897677 |
| 1 2 | 2 1 | 22 | | -0.342549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.060252 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.051623 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.042081 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.053017 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.059038 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.047843 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.050077 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.047551 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195892
Printed all double excitations greater than 0.040329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5546 %
Double Excitation Contribution (+/-): 0.9922 % / 2.4532 %
||T1||/||T2|| : 5.2938
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 | | 0.884151 |
| 2 1 | 2 4 | 17 | | 0.384349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.043496 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.039983 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.047778 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.043406 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.045271 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043561 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.047861 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.061001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037123
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180470 4.910850
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180464 4.910687
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.968857757083370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1475 %
Double Excitation Contribution (+/-): 1.1629 % / 2.6896 %
||T1||/||T2|| : 4.9957
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 | | 0.898254 |
| 1 2 | 2 1 | 22 | | -0.343911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.058526 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.049680 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.040734 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.051291 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.057884 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.045337 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.047886 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.046188 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196110
Printed all double excitations greater than 0.039256
*******************************************************************************
--------------------------
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= 0.271845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1810554037 4.9267681536
2 0.2596861414 7.0664193688
3 0.2712423434 7.3808796201
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.968266767349789
@@ 3 2 -106.889636029618217
@@ 3 3 -106.878079827665189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0387 %
Double Excitation Contribution : 10.9613 %
||T1||/||T2|| : 2.8501
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 | | 0.873878 |
| 1 3 | 2 1 | 24 | | -0.312229 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.102751 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.102988 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.083968 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116768 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.067069 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.118834 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.098422 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.078485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.188721
Printed all double excitations greater than 0.066216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2246 %
Double Excitation Contribution : 9.7754 %
||T1||/||T2|| : 3.0381
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 | | 0.867474 |
| 3 1 | 2 4 | 17 | | 0.363687 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.089795 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.069853 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.094364 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.093195 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.071782 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.096252 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.121268 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.066784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.189973
Printed all double excitations greater than 0.062531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4339 %
Double Excitation Contribution : 9.5661 %
||T1||/||T2|| : 3.0747
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 | | 0.275684 |
| 1 3 | 2 1 | 24 | | 0.826433 |
| 1 3 | 3 1 | 25 | | -0.333912 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.095947 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.082749 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.063460 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.086180 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.091364 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.070758 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.104016 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.065271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.190193
Printed all double excitations greater than 0.061858
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= 0.271242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181060 4.926897
2 0.259689 7.066495
3 0.271244 7.380936
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.878077744132653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0387 %
Double Excitation Contribution : 10.9613 %
||T1||/||T2|| : 2.8501
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 | | 0.873876 |
| 1 3 | 2 1 | 24 | | -0.312237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.102750 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.102988 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.083968 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116767 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.067069 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.118833 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.098422 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.078485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.188721
Printed all double excitations greater than 0.066216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2246 %
Double Excitation Contribution : 9.7754 %
||T1||/||T2|| : 3.0381
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 | | 0.867474 |
| 3 1 | 2 4 | 17 | | 0.363687 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.089795 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.069853 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.094364 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.093195 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.071782 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.096252 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.121268 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.066784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.189973
Printed all double excitations greater than 0.062531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4339 %
Double Excitation Contribution : 9.5661 %
||T1||/||T2|| : 3.0747
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 | | 0.275691 |
| 1 3 | 2 1 | 24 | | 0.826430 |
| 1 3 | 3 1 | 25 | | -0.333913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.095947 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.082748 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.063460 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.086180 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.091364 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.070757 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.104016 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.065270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.190193
Printed all double excitations greater than 0.061858
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= 0.259689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181148 4.929279
2 0.259738 7.067842
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.889583732093371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1202 %
Double Excitation Contribution : 10.8798 %
||T1||/||T2|| : 2.8620
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 | | 0.874288 |
| 1 3 | 2 1 | 24 | | -0.312367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.102370 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.102406 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.083577 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116420 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.067123 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.118308 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.097710 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.078018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.188807
Printed all double excitations greater than 0.065969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2851 %
Double Excitation Contribution : 9.7149 %
||T1||/||T2|| : 3.0485
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 | | 0.867783 |
| 3 1 | 2 4 | 17 | | 0.363767 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.089235 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.069486 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.094067 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.092690 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.071434 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.095959 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.120890 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.066818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.190037
Printed all double excitations greater than 0.062338
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181714 4.944690
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181711 4.944600
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.967611443861202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5989 %
Double Excitation Contribution : 10.4011 %
||T1||/||T2|| : 2.9350
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 | | 0.876396 |
| 1 3 | 2 1 | 24 | | -0.313932 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.099977 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.098950 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.081271 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.114344 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.067385 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.115133 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.093402 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.075154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.189313
Printed all double excitations greater than 0.064502
*******************************************************************************
--------------------------
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= 0.266638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1799073590 4.8955282685
2 0.2582332846 7.0268851226
3 0.2666615323 7.2562294090
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.969414812038423
@@ 3 2 -106.891088886474449
@@ 3 3 -106.882660638775803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9086 %
Double Excitation Contribution (+/-): 1.2484 % / 2.8430 %
||T1||/||T2|| : 4.8416
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 | | 0.897563 |
| 1 3 | 2 1 | 24 | | -0.342488 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052681 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.051851 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.042239 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.059168 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.060450 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.050339 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.053220 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.048132 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.047701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195866
Printed all double excitations greater than 0.040454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5370 %
Double Excitation Contribution (+/-): 0.9981 % / 2.4649 %
||T1||/||T2|| : 5.2798
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 | | 0.884048 |
| 3 1 | 2 4 | 17 | | 0.384374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.045471 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.047972 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.043703 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040095 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.047887 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.061141 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043679 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.043625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4863 %
Double Excitation Contribution (+/-): 1.0853 % / 2.4284 %
||T1||/||T2|| : 5.2402
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 | | 0.302439 |
| 1 3 | 2 1 | 24 | | 0.828401 |
| 1 3 | 3 1 | 25 | | -0.352444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.048311 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.041505 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.043413 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.042648 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.048812 |
| 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.041696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.196455
Printed all double excitations greater than 0.037490
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= 0.266662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179908 4.895534
2 0.258233 7.026890
3 0.266662 7.256235
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.882660431079060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9086 %
Double Excitation Contribution (+/-): 1.2484 % / 2.8430 %
||T1||/||T2|| : 4.8416
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 | | 0.897563 |
| 1 3 | 2 1 | 24 | | -0.342488 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052681 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.051851 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.042239 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.059168 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.060450 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.050339 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.053220 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.048132 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.047701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195866
Printed all double excitations greater than 0.040454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5370 %
Double Excitation Contribution (+/-): 0.9981 % / 2.4649 %
||T1||/||T2|| : 5.2798
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 | | 0.884048 |
| 3 1 | 2 4 | 17 | | 0.384374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.045471 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.047972 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.043703 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040095 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.047887 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.061141 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043679 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.043625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4863 %
Double Excitation Contribution (+/-): 1.0853 % / 2.4284 %
||T1||/||T2|| : 5.2402
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 | | 0.302440 |
| 1 3 | 2 1 | 24 | | 0.828401 |
| 1 3 | 3 1 | 25 | | -0.352444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.048311 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.041505 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.043413 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.042648 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.048812 |
| 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.041696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.196455
Printed all double excitations greater than 0.037490
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= 0.258233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179965 4.897087
2 0.258265 7.027748
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.891057163150151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9339 %
Double Excitation Contribution (+/-): 1.2395 % / 2.8266 %
||T1||/||T2|| : 4.8573
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 | | 0.897677 |
| 1 3 | 2 1 | 24 | | -0.342549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052536 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.051623 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.042081 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.059038 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.060252 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.050077 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.053017 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.047843 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.047551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195892
Printed all double excitations greater than 0.040329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5546 %
Double Excitation Contribution (+/-): 0.9922 % / 2.4532 %
||T1||/||T2|| : 5.2938
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 | | 0.884151 |
| 3 1 | 2 4 | 17 | | 0.384349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.045271 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.047861 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.043496 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.039983 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.047778 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.061001 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043561 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.043406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037123
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180470 4.910850
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180464 4.910687
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.968857757083370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1475 %
Double Excitation Contribution (+/-): 1.1629 % / 2.6896 %
||T1||/||T2|| : 4.9957
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 | | 0.898254 |
| 1 3 | 2 1 | 24 | | -0.343911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051262 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.049680 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.040734 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.057884 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.058526 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.047886 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.051291 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.045337 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.046188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196110
Printed all double excitations greater than 0.039256
*******************************************************************************
--------------------------
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= 0.346980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2427487426 6.6055293016
2 0.2442754224 6.6470723730
3 0.3435977509 9.3497704144
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.906573428451409
@@ 4 2 -106.905046748621629
@@ 4 3 -106.805724420123724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5721 %
Double Excitation Contribution : 10.4279 %
||T1||/||T2|| : 2.9308
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 | | 0.615595 |
| 2 3 | 2 1 | 15 | | 0.244907 |
| 3 2 | 1 1 | 9 | | 0.615595 |
| 3 2 | 2 1 | 10 | | 0.244907 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.079112 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.070625 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079409 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.068864 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.070439 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.079112 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.068864 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070439 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.070625 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.189285
Printed all double excitations greater than 0.064584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7576 %
Double Excitation Contribution : 10.2424 %
||T1||/||T2|| : 2.9603
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 | | -0.617099 |
| 2 3 | 2 1 | 15 | | -0.243521 |
| 3 2 | 1 1 | 9 | | 0.617101 |
| 3 2 | 2 1 | 10 | | 0.243521 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.079128 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.069057 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078952 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.069057 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.070611 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.079128 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.069057 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070612 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.069057 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.078952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.189481
Printed all double excitations greater than 0.064007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6375 %
Double Excitation Contribution : 10.3625 %
||T1||/||T2|| : 2.9411
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 | | -0.254000 |
| 2 3 | 2 1 | 15 | | 0.613332 |
| 3 2 | 1 1 | 9 | | -0.253990 |
| 3 2 | 2 1 | 10 | | 0.613306 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.079466 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.070152 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.079470 |
| 3 1 2 1 | 5 8 1 3 | 13 32 | 1727 | -0.066770 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078840 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.070154 |
| 4 2 1 2 | 2 1 1 1 | 2 49 | 2022 | -0.066773 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.189354
Printed all double excitations greater than 0.064382
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= 0.343598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242766 6.606004
2 0.244292 6.647533
3 0.343620 9.350389
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.805701676622647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5914 %
Double Excitation Contribution : 10.4086 %
||T1||/||T2|| : 2.9338
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 | | 0.615668 |
| 2 3 | 2 1 | 15 | | 0.244921 |
| 3 2 | 1 1 | 9 | | 0.615668 |
| 3 2 | 2 1 | 10 | | 0.244921 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.079018 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.070527 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079348 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.068751 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.070373 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.079018 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.068751 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070373 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.070527 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.189305
Printed all double excitations greater than 0.064525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7777 %
Double Excitation Contribution : 10.2223 %
||T1||/||T2|| : 2.9635
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 | | -0.617158 |
| 2 3 | 2 1 | 15 | | -0.243572 |
| 3 2 | 1 1 | 9 | | 0.617158 |
| 3 2 | 2 1 | 10 | | 0.243572 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.079033 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.068936 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078891 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.068936 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.070541 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.079033 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.068936 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070541 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.068936 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.078891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.189502
Printed all double excitations greater than 0.063945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6574 %
Double Excitation Contribution : 10.3426 %
||T1||/||T2|| : 2.9443
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 | | -0.254040 |
| 2 3 | 2 1 | 15 | | 0.613396 |
| 3 2 | 1 1 | 9 | | -0.254030 |
| 3 2 | 2 1 | 10 | | 0.613371 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.079379 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.070091 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.079382 |
| 3 1 2 1 | 5 8 1 3 | 13 32 | 1727 | -0.066672 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078787 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.070094 |
| 4 2 1 2 | 2 1 1 1 | 2 49 | 2022 | -0.066674 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.189375
Printed all double excitations greater than 0.064320
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= 0.244292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243245 6.619026
2 0.244744 6.659829
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= 0.244744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243243 6.618968
2 0.244742 6.659773
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.904580007255518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1020 %
Double Excitation Contribution : 9.8980 %
||T1||/||T2|| : 3.0171
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 | | 0.617508 |
| 2 3 | 2 1 | 15 | | 0.245332 |
| 3 2 | 1 1 | 9 | | 0.617508 |
| 3 2 | 2 1 | 10 | | 0.245332 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.076429 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.067894 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.077746 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.065787 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068604 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.076429 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.065787 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068604 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.067894 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.189844
Printed all double excitations greater than 0.062922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3059 %
Double Excitation Contribution : 9.6941 %
||T1||/||T2|| : 3.0521
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 | | -0.618996 |
| 2 3 | 2 1 | 15 | | -0.244126 |
| 3 2 | 1 1 | 9 | | 0.618996 |
| 3 2 | 2 1 | 10 | | 0.244126 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.076463 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.065877 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.077250 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.065877 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.068736 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.076463 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.065877 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068736 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.065877 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.190059
Printed all double excitations greater than 0.062271
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243250 6.619162
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.906072445789690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1020 %
Double Excitation Contribution : 9.8980 %
||T1||/||T2|| : 3.0171
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 | | 0.617508 |
| 2 3 | 2 1 | 15 | | 0.245332 |
| 3 2 | 1 1 | 9 | | 0.617508 |
| 3 2 | 2 1 | 10 | | 0.245332 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.076429 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.067894 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.077746 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.065787 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068604 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.076429 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.065787 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068604 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.067894 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.189844
Printed all double excitations greater than 0.062922
*******************************************************************************
--------------------------
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= 0.346249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2413717893 6.5680604962
2 0.2440415138 6.6407073960
3 0.3432397566 9.3400288926
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.907950381755981
@@ 4 2 -106.905280657228801
@@ 4 3 -106.806082414474162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4604 %
Double Excitation Contribution (+/-): 0.8939 % / 2.6457 %
||T1||/||T2|| : 5.2203
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 | | 0.635306 |
| 2 3 | 2 1 | 15 | | 0.258248 |
| 3 2 | 1 1 | 9 | | 0.635307 |
| 3 2 | 2 1 | 10 | | 0.258248 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | -0.037677 |
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.040707 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040525 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | -0.037677 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.040707 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196429
Printed all double excitations greater than 0.037628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3526 %
Double Excitation Contribution (+/-): 0.9246 % / 2.7228 %
||T1||/||T2|| : 5.1397
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 | | 0.639232 |
| 2 3 | 2 1 | 15 | | 0.252249 |
| 3 2 | 1 1 | 9 | | -0.639233 |
| 3 2 | 2 1 | 10 | | -0.252249 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.041105 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.041246 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.041105 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.041246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196319
Printed all double excitations greater than 0.038197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0039 %
Double Excitation Contribution (+/-): 1.2605 % / 2.7356 %
||T1||/||T2|| : 4.9015
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 | | -0.268129 |
| 2 3 | 2 1 | 15 | | 0.631426 |
| 3 2 | 1 1 | 9 | | -0.268136 |
| 3 2 | 2 1 | 10 | | 0.631443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | (-) 1718 | 0.041175 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | (-) 2008 | 0.041174 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.042754 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.040100 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.042753 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.040099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195963
Printed all double excitations greater than 0.039980
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= 0.343240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241392 6.568605
2 0.244071 6.641504
3 0.343268 9.340807
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.806053831847592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4672 %
Double Excitation Contribution (+/-): 0.8921 % / 2.6407 %
||T1||/||T2|| : 5.2256
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 | | 0.635327 |
| 2 3 | 2 1 | 15 | | 0.258271 |
| 3 2 | 1 1 | 9 | | 0.635327 |
| 3 2 | 2 1 | 10 | | 0.258270 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | -0.037631 |
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.040662 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040494 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | -0.037631 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.040662 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196435
Printed all double excitations greater than 0.037591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3597 %
Double Excitation Contribution (+/-): 0.9227 % / 2.7176 %
||T1||/||T2|| : 5.1450
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 | | 0.639245 |
| 2 3 | 2 1 | 15 | | 0.252283 |
| 3 2 | 1 1 | 9 | | -0.639245 |
| 3 2 | 2 1 | 10 | | -0.252283 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.041063 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.041211 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.041063 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.041211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0121 %
Double Excitation Contribution (+/-): 1.2576 % / 2.7304 %
||T1||/||T2|| : 4.9067
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 | | -0.268177 |
| 2 3 | 2 1 | 15 | | 0.631439 |
| 3 2 | 1 1 | 9 | | -0.268184 |
| 3 2 | 2 1 | 10 | | 0.631456 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | (-) 1718 | 0.041135 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | (-) 2008 | 0.041134 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.042686 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.040072 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.042685 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.040071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195971
Printed all double excitations greater than 0.039940
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= 0.244071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241767 6.578827
2 0.244506 6.653358
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= 0.244506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241771 6.578926
2 0.244510 6.653456
Converged root to diff. -0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.904812160157121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6772 %
Double Excitation Contribution (+/-): 0.8346 % / 2.4882 %
||T1||/||T2|| : 5.3940
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 | | 0.636032 |
| 2 3 | 2 1 | 15 | | 0.258394 |
| 3 2 | 1 1 | 9 | | 0.636032 |
| 3 2 | 2 1 | 10 | | 0.258394 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.039310 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039578 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.039310 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196649
Printed all double excitations greater than 0.036457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5706 %
Double Excitation Contribution (+/-): 0.8624 % / 2.5669 %
||T1||/||T2|| : 5.3066
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 | | 0.639952 |
| 2 3 | 2 1 | 15 | | 0.252444 |
| 3 2 | 1 1 | 9 | | -0.639952 |
| 3 2 | 2 1 | 10 | | -0.252444 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.039673 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.040286 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.039673 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196541
Printed all double excitations greater than 0.037037
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241773 6.578970
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.907549476655248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6811 %
Double Excitation Contribution (+/-): 0.8335 % / 2.4854 %
||T1||/||T2|| : 5.3973
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 | | 0.636047 |
| 2 3 | 2 1 | 15 | | 0.258396 |
| 3 2 | 1 1 | 9 | | 0.636047 |
| 3 2 | 2 1 | 10 | | 0.258396 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.039282 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039552 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.039282 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036436
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9290535910
Total MP2 energy: -107.1456190418
Total CC2 energy: -107.1512894730
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1620526 | 4.40967 | 35566.425 | 90.85 |
| ^1A1 | 2 | 0.2109792 | 5.74104 | 46304.587 | 91.83 |
| ^1A1 | 3 | 0.2145913 | 5.83933 | 47097.351 | 89.80 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1606497 | 4.37150 | 35258.537 | 96.53 |
| ^3A1 | 2 | 0.2075464 | 5.64763 | 45551.180 | 97.09 |
| ^3A1 | 3 | 0.2106351 | 5.73167 | 46229.058 | 96.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1459160 | 3.97058 | 32024.858 | 90.46 |
| ^1B1 | 2 | 0.2277102 | 6.19631 | 49976.617 | 91.19 |
| ^1B1 | 3 | 0.2380791 | 6.47846 | 52252.321 | 91.63 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1457393 | 3.96577 | 31986.078 | 96.50 |
| ^3B1 | 2 | 0.2269387 | 6.17532 | 49807.281 | 96.84 |
| ^3B1 | 3 | 0.2342342 | 6.37384 | 51408.474 | 96.91 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1459160 | 3.97058 | 32024.858 | 90.46 |
| ^1B2 | 2 | 0.2277102 | 6.19631 | 49976.617 | 91.19 |
| ^1B2 | 3 | 0.2380791 | 6.47846 | 52252.321 | 91.63 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1457393 | 3.96577 | 31986.078 | 96.50 |
| ^3B2 | 2 | 0.2269387 | 6.17532 | 49807.281 | 96.84 |
| ^3B2 | 3 | 0.2342342 | 6.37384 | 51408.474 | 96.91 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2109799 | 5.74105 | 46304.733 | 90.74 |
| ^1A2 | 2 | 0.2127103 | 5.78814 | 46684.512 | 91.20 |
| ^1A2 | 3 | 0.3078997 | 8.37838 | 67576.178 | 90.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2106353 | 5.73168 | 46229.100 | 96.92 |
| ^3A2 | 2 | 0.2122037 | 5.77436 | 46573.320 | 96.75 |
| ^3A2 | 3 | 0.3079552 | 8.37989 | 67588.347 | 96.51 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9892369174
2 ^1A1 -106.9403102489
3 ^1A1 -106.9366981520
1 ^3A1 -106.9906397556
2 ^3A1 -106.9437430243
3 ^3A1 -106.9406543840
1 ^1B1 -107.0053734803
2 ^1B1 -106.9235792483
3 ^1B1 -106.9132103789
1 ^3B1 -107.0055501766
2 ^3B1 -106.9243507984
3 ^3B1 -106.9170552293
1 ^1B2 -107.0053734803
2 ^1B2 -106.9235792483
3 ^1B2 -106.9132103789
1 ^3B2 -107.0055501766
2 ^3B2 -106.9243507984
3 ^3B2 -106.9170552293
1 ^1A2 -106.9403095835
2 ^1A2 -106.9385791825
3 ^1A2 -106.8433897461
1 ^3A2 -106.9406541918
2 ^3A2 -106.9390858127
3 ^3A2 -106.8433343038
Total SCF energy: -106.9290535910
Total RSTAR energy: -107.1512894730
Total CCSD energy: -107.1449351199
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2032925 | 5.53187 | 44617.550 | 95.19 |
| ^1A1 | 2 | 0.2449227 | 6.66469 | 53754.324 | 95.25 |
| ^1A1 | 3 | 0.2634690 | 7.16936 | 57824.769 | 95.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1982359 | 5.39427 | 43507.745 | 98.39 |
| ^3A1 | 2 | 0.2374438 | 6.46117 | 52112.892 | 98.53 |
| ^3A1 | 3 | 0.2422356 | 6.59157 | 53164.566 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1858454 | 5.05711 | 40788.341 | 94.98 |
| ^1B1 | 2 | 0.2618122 | 7.12427 | 57461.138 | 95.12 |
| ^1B1 | 3 | 0.2718455 | 7.39729 | 59663.188 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1836028 | 4.99609 | 40296.164 | 98.35 |
| ^3B1 | 2 | 0.2592950 | 7.05578 | 56908.668 | 98.44 |
| ^3B1 | 3 | 0.2666383 | 7.25560 | 58520.334 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1858454 | 5.05711 | 40788.341 | 94.98 |
| ^1B2 | 2 | 0.2618122 | 7.12427 | 57461.138 | 95.12 |
| ^1B2 | 3 | 0.2718455 | 7.39729 | 59663.188 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1836028 | 4.99609 | 40296.164 | 98.35 |
| ^3B2 | 2 | 0.2592950 | 7.05578 | 56908.668 | 98.44 |
| ^3B2 | 3 | 0.2666383 | 7.25560 | 58520.334 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2449220 | 6.66467 | 53754.168 | 94.90 |
| ^1A2 | 2 | 0.2461268 | 6.69745 | 54018.587 | 95.16 |
| ^1A2 | 3 | 0.3469805 | 9.44182 | 76153.407 | 95.06 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2422312 | 6.59145 | 53163.596 | 98.45 |
| ^3A2 | 2 | 0.2456645 | 6.68487 | 53917.118 | 98.38 |
| ^3A2 | 3 | 0.3462489 | 9.42191 | 75992.842 | 98.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9416426031
2 ^1A1 -106.9000123968
3 ^1A1 -106.8814660852
1 ^3A1 -106.9466992473
2 ^3A1 -106.9074913088
3 ^3A1 -106.9026995309
1 ^1B1 -106.9590897643
2 ^1B1 -106.8831229093
3 ^1B1 -106.8730896300
1 ^3B1 -106.9613322879
2 ^3B1 -106.8856401492
3 ^3B1 -106.8782968562
1 ^1B2 -106.9590897643
2 ^1B2 -106.8831229093
3 ^1B2 -106.8730896300
1 ^3B2 -106.9613322879
2 ^3B2 -106.8856401492
3 ^3B2 -106.8782968562
1 ^1A2 -106.9000131081
2 ^1A2 -106.8988083247
3 ^1A2 -106.7979546624
1 ^3A2 -106.9027039506
2 ^3A2 -106.8992706537
3 ^3A2 -106.7986862499
Total SCF energy: -106.9290535910
Total RSTAR energy: -107.1449351199
Total CC3 energy: -107.1493221711
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1981691 | 5.39246 | 43493.096 | 89.64 |
| ^1A1 | 2 | 0.2432468 | 6.61908 | 53386.504 | 91.03 |
| ^1A1 | 3 | 0.2546071 | 6.92821 | 55879.805 | 87.91 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1951164 | 5.30939 | 42823.094 | 96.09 |
| ^3A1 | 2 | 0.2378720 | 6.47283 | 52206.871 | 96.84 |
| ^3A1 | 3 | 0.2417664 | 6.57880 | 53061.595 | 96.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1817107 | 4.94460 | 39880.894 | 89.60 |
| ^1B1 | 2 | 0.2597384 | 7.06784 | 57005.998 | 90.29 |
| ^1B1 | 3 | 0.2712444 | 7.38094 | 59531.270 | 90.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1804644 | 4.91069 | 39607.360 | 96.15 |
| ^3B1 | 2 | 0.2582650 | 7.02775 | 56682.617 | 96.55 |
| ^3B1 | 3 | 0.2666617 | 7.25624 | 58525.487 | 96.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1817107 | 4.94460 | 39880.894 | 89.60 |
| ^1B2 | 2 | 0.2597384 | 7.06784 | 57005.998 | 90.29 |
| ^1B2 | 3 | 0.2712444 | 7.38094 | 59531.270 | 90.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1804644 | 4.91069 | 39607.360 | 96.15 |
| ^3B2 | 2 | 0.2582650 | 7.02775 | 56682.617 | 96.55 |
| ^3B2 | 3 | 0.2666617 | 7.25624 | 58525.487 | 96.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2432497 | 6.61916 | 53387.143 | 90.10 |
| ^1A2 | 2 | 0.2447422 | 6.65977 | 53714.696 | 90.31 |
| ^1A2 | 3 | 0.3436205 | 9.35039 | 75415.981 | 89.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2417727 | 6.57897 | 53062.972 | 96.68 |
| ^3A2 | 2 | 0.2445100 | 6.65346 | 53663.744 | 96.57 |
| ^3A2 | 3 | 0.3432683 | 9.34081 | 75338.692 | 96.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9511530422
2 ^1A1 -106.9060753572
3 ^1A1 -106.8947150438
1 ^3A1 -106.9542057974
2 ^3A1 -106.9114501615
3 ^3A1 -106.9075557521
1 ^1B1 -106.9676114439
2 ^1B1 -106.8895837321
3 ^1B1 -106.8780777441
1 ^3B1 -106.9688577571
2 ^3B1 -106.8910571632
3 ^3B1 -106.8826604311
1 ^1B2 -106.9676114439
2 ^1B2 -106.8895837321
3 ^1B2 -106.8780777441
1 ^3B2 -106.9688577571
2 ^3B2 -106.8910571632
3 ^3B2 -106.8826604311
1 ^1A2 -106.9060724458
2 ^1A2 -106.9045800073
3 ^1A2 -106.8057016766
1 ^3A2 -106.9075494767
2 ^3A2 -106.9048121602
3 ^3A2 -106.8060538318
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1007.684 140.289
Date and time (Linux) : Wed Oct 9 16:45:44 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 minutes 48 seconds
Total wall time used in DALTON: 2 minutes 20 seconds
Date and time (Linux) : Wed Oct 9 16:45:44 2019
Host name : nazare079.cluster
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