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BSE-PES/Data/diatomics/LIF/DZ-FC/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 16:46:37 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.500
*******************************************************************
*********** 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: 0.08 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.382997 -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 16:46:37 2019
Host name : nazare062.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -106.837106599 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 16:46:37 2019
Host name : nazare062.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 16:46:37 2019
Host name : nazare062.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.0865
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4789
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster MP2 energy : -107.1407554101904225
Iter. 1: Coupled cluster CC2 energy : -107.1404393087069735
Iter. 2: Coupled cluster CC2 energy : -107.1441806235111898
Iter. 3: Coupled cluster CC2 energy : -107.1460495890565170
Iter. 4: Coupled cluster CC2 energy : -107.1463572868458698
Iter. 5: Coupled cluster CC2 energy : -107.1463742210092818
Iter. 6: Coupled cluster CC2 energy : -107.1463957557468660
Iter. 7: Coupled cluster CC2 energy : -107.1464102115480870
Iter. 8: Coupled cluster CC2 energy : -107.1464119238609527
Iter. 9: Coupled cluster CC2 energy : -107.1464110511746810
Iter. 10: Coupled cluster CC2 energy : -107.1464102701200858
Iter. 11: Coupled cluster CC2 energy : -107.1464092455404256
Iter. 12: Coupled cluster CC2 energy : -107.1464089066463572
Iter. 13: Coupled cluster CC2 energy : -107.1464089253835823
Iter. 14: Coupled cluster CC2 energy : -107.1464089699483537
Iter. 15: Coupled cluster CC2 energy : -107.1464090176365005
Iter. 16: Coupled cluster CC2 energy : -107.1464090573422538
Iter. 17: Coupled cluster CC2 energy : -107.1464090590184668
CC2 energy converged to within 0.10D-07 is -107.146409059018
Final 2-norm of the CC vector function: 9.99512068D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9290535910
Total MP2 energy: -107.1407554102
Total CC2 energy: -107.1464090590
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1622934896 4.4162304994
2 0.2111227228 5.7449415246
3 0.2147349112 5.8432341714
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.984115569452456
@@ 1 2 -106.935286336253881
@@ 1 3 -106.931674147837612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8582 %
Double Excitation Contribution : 9.1418 %
||T1||/||T2|| : 3.1526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.901626 |
| 1 1 | 2 2 | 14 | | -0.273136 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.061527 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.125623 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.072078 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.091749 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.066721 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.089351 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.062544 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.091749 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.066721 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.089351 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.062544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.190639
Printed all double excitations greater than 0.060471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8354 %
Double Excitation Contribution : 8.1646 %
||T1||/||T2|| : 3.3538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.640363 |
| 2 2 | 2 1 | 26 | | -0.210414 |
| 3 3 | 1 1 | 30 | | 0.640363 |
| 3 3 | 2 1 | 31 | | 0.210414 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | 0.073008 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.073008 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.073927 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.071581 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.073791 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061389 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061389 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.073927 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.071581 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.073791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.191662
Printed all double excitations greater than 0.057148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8016 %
Double Excitation Contribution : 10.1984 %
||T1||/||T2|| : 2.9674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.644139 |
| 3 3 | 1 1 | 30 | | 0.644139 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.071364 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.071364 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.075229 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.069373 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.072405 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.129007 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.075229 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.069373 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.072405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.189527
Printed all double excitations greater than 0.063870
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1608656059 4.3773758089
2 0.2076983554 5.6517597489
3 0.2107787298 5.7355810008
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.985543453096881
@@ 1 2 -106.938710703607654
@@ 1 3 -106.935630329183212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5350 %
Double Excitation Contribution (+/-): 1.2751 % / 2.1900 %
||T1||/||T2|| : 5.2782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.919797 |
| 1 1 | 2 2 | 14 | | -0.296490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.059985 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.042049 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.045996 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.042758 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.045471 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.042049 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.045996 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.042758 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.045471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196504
Printed all double excitations greater than 0.037229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0907 %
Double Excitation Contribution (+/-): 1.3549 % / 1.5544 %
||T1||/||T2|| : 5.7769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.649480 |
| 2 2 | 2 1 | 26 | | 0.228510 |
| 3 3 | 1 1 | 30 | | 0.649480 |
| 3 3 | 2 1 | 31 | | 0.228510 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | (+) 316 | -0.034761 |
| 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | 0.036010 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (+) 451 | -0.034761 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.036010 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.035061 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.058338 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.035061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9236 %
Double Excitation Contribution (+/-): 0.8831 % / 2.1934 %
||T1||/||T2|| : 5.6130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.655518 |
| 2 2 | 2 1 | 26 | | -0.219558 |
| 3 3 | 1 1 | 30 | | 0.655518 |
| 3 3 | 2 1 | 31 | | 0.219558 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.037289 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.037289 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.035999 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.064696 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.035999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035079
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1460330100 3.9737603437
2 0.2279607735 6.2031281920
3 0.2381484131 6.4803479669
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.000376048972640
@@ 2 2 -106.918448285538688
@@ 2 3 -106.908260645951842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4694 %
Double Excitation Contribution : 9.5306 %
||T1||/||T2|| : 3.0810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.897553 |
| 1 2 | 2 1 | 12 | | -0.278008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.108504 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.081086 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.103062 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.069674 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.091790 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.107404 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.068118 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.090051 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.062620 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.064793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.190231
Printed all double excitations greater than 0.061743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1965 %
Double Excitation Contribution : 8.8035 %
||T1||/||T2|| : 3.2185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.897686 |
| 2 1 | 2 2 | 7 | | 0.310783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.097031 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.063556 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.088094 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.061583 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.088544 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.060365 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.086265 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.061181 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.118476 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.071205 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.061577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.190994
Printed all double excitations greater than 0.059342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6321 %
Double Excitation Contribution : 8.3679 %
||T1||/||T2|| : 3.3091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.241337 |
| 1 2 | 2 1 | 12 | | 0.864676 |
| 1 2 | 3 1 | 13 | | -0.292310 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.091507 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.062713 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.095416 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.063031 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.096407 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.067893 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.080156 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.080371 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.061022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.191449
Printed all double excitations greater than 0.057855
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1458463274 3.9686804515
2 0.2271773819 6.1818110229
3 0.2342991568 6.3756043760
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.000562731581212
@@ 2 2 -106.919231677111540
@@ 2 3 -106.912109902209053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5081 %
Double Excitation Contribution (+/-): 1.1134 % / 2.3785 %
||T1||/||T2|| : 5.2572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.921742 |
| 1 2 | 2 1 | 12 | | -0.300235 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.051258 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.037676 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.052818 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.041696 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.047056 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.054768 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.042829 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.046203 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.049931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196477
Printed all double excitations greater than 0.037373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8467 %
Double Excitation Contribution (+/-): 0.9874 % / 2.1659 %
||T1||/||T2|| : 5.5420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.914555 |
| 2 1 | 2 2 | 7 | | 0.326416 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.042917 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041113 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.044229 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.041226 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.044979 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040945 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.043852 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.058889 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.036446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196821
Printed all double excitations greater than 0.035515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9058 %
Double Excitation Contribution (+/-): 1.0075 % / 2.0867 %
||T1||/||T2|| : 5.5963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.258887 |
| 1 2 | 2 1 | 12 | | 0.869564 |
| 1 2 | 3 1 | 13 | | -0.310701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.045883 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.044148 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.044479 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (+) 404 | -0.035345 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.039932 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.040152 |
| 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.041036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035181
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1460330100 3.9737603437
2 0.2279607735 6.2031281920
3 0.2381484131 6.4803479669
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.000376048972640
@@ 3 2 -106.918448285538688
@@ 3 3 -106.908260645951827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4694 %
Double Excitation Contribution : 9.5306 %
||T1||/||T2|| : 3.0810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.897553 |
| 1 3 | 2 1 | 14 | | -0.278008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.091790 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.068118 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.090051 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.062620 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.108504 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.081086 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.103062 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.069674 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.107404 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.064793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.190231
Printed all double excitations greater than 0.061743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1965 %
Double Excitation Contribution : 8.8035 %
||T1||/||T2|| : 3.2185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.897686 |
| 3 1 | 2 2 | 7 | | 0.310783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.088544 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.060365 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.086265 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.061577 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.097031 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.063556 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.088094 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.061583 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.061181 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.118476 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.071205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.190994
Printed all double excitations greater than 0.059342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6321 %
Double Excitation Contribution : 8.3679 %
||T1||/||T2|| : 3.3091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.241337 |
| 1 3 | 2 1 | 14 | | 0.864676 |
| 1 3 | 3 1 | 15 | | -0.292310 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.091507 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.062713 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.080156 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.080371 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.061022 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.095416 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.063031 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.096407 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.067893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.191449
Printed all double excitations greater than 0.057855
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1458463274 3.9686804515
2 0.2271773819 6.1818110229
3 0.2342991568 6.3756043760
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.000562731581212
@@ 3 2 -106.919231677111540
@@ 3 3 -106.912109902209053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5081 %
Double Excitation Contribution (+/-): 1.1134 % / 2.3785 %
||T1||/||T2|| : 5.2572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.921742 |
| 1 3 | 2 1 | 14 | | -0.300235 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.047056 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.046203 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.051258 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.037676 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.052818 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.054768 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.049931 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.041696 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.042829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196477
Printed all double excitations greater than 0.037373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8467 %
Double Excitation Contribution (+/-): 0.9874 % / 2.1659 %
||T1||/||T2|| : 5.5420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.914555 |
| 3 1 | 2 2 | 7 | | 0.326416 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.044979 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.043852 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.042917 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041113 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.044229 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.058889 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.036446 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.041226 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.040945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196821
Printed all double excitations greater than 0.035515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9058 %
Double Excitation Contribution (+/-): 1.0075 % / 2.0867 %
||T1||/||T2|| : 5.5963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.258887 |
| 1 3 | 2 1 | 14 | | 0.869564 |
| 1 3 | 3 1 | 15 | | -0.310701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.045883 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.039932 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.040152 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.044148 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.044479 |
| 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.041036 |
| 4 1 1 2 | 2 7 2 1 | 4 17 | (+) 1044 | 0.035345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035181
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2111233974 5.7449598821
2 0.2128508131 5.7919652547
3 0.3080975004 8.3837594589
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.935285661628129
@@ 4 2 -106.933558245916274
@@ 4 3 -106.838311558568989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7459 %
Double Excitation Contribution : 9.2541 %
||T1||/||T2|| : 3.1315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.636563 |
| 2 3 | 2 1 | 11 | | 0.209166 |
| 3 2 | 1 1 | 5 | | 0.636544 |
| 3 2 | 2 1 | 6 | | 0.209159 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.077156 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.071345 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.069798 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.072579 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.069796 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063041 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.072581 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.063043 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.077158 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.190521
Printed all double excitations greater than 0.060841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2062 %
Double Excitation Contribution : 8.7938 %
||T1||/||T2|| : 3.2205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.638924 |
| 2 3 | 2 1 | 11 | | -0.207617 |
| 3 2 | 1 1 | 5 | | 0.638957 |
| 3 2 | 2 1 | 6 | | 0.207628 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.068622 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.071068 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.068618 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.072949 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.068622 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063278 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.072945 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063275 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.068618 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.071064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191004
Printed all double excitations greater than 0.059309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7395 %
Double Excitation Contribution : 9.2605 %
||T1||/||T2|| : 3.1303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.208579 |
| 2 3 | 2 1 | 11 | | 0.636306 |
| 3 2 | 1 1 | 5 | | -0.208553 |
| 3 2 | 2 1 | 6 | | 0.636232 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.074112 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.071609 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.064031 |
| 2 1 3 1 | 4 2 1 2 | 13 14 | 771 | -0.067752 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.064038 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.074119 |
| 3 2 2 2 | 2 3 1 1 | 6 27 | 946 | -0.067759 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.071616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190515
Printed all double excitations greater than 0.060862
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2107789341 5.7355865592
2 0.2123510186 5.7783651555
3 0.3081536015 8.3852860456
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.935630124917097
@@ 4 2 -106.934058040382425
@@ 4 3 -106.838255457535254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9236 %
Double Excitation Contribution (+/-): 0.8831 % / 2.1933 %
||T1||/||T2|| : 5.6130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.655509 |
| 2 3 | 2 1 | 11 | | 0.219550 |
| 3 2 | 1 1 | 5 | | 0.655529 |
| 3 2 | 2 1 | 6 | | 0.219557 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036290 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.037293 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.037292 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7491 %
Double Excitation Contribution (+/-): 0.9055 % / 2.3454 %
||T1||/||T2|| : 5.4554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.657868 |
| 2 3 | 2 1 | 11 | | 0.214205 |
| 3 2 | 1 1 | 5 | | -0.657833 |
| 3 2 | 2 1 | 6 | | -0.214194 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | -0.039108 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036857 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.037530 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.037531 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | 0.039110 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196722
Printed all double excitations greater than 0.036060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5094 %
Double Excitation Contribution (+/-): 1.1195 % / 2.3712 %
||T1||/||T2|| : 5.2581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.218657 |
| 2 3 | 2 1 | 11 | | 0.653894 |
| 3 2 | 1 1 | 5 | | -0.218742 |
| 3 2 | 2 1 | 6 | | 0.654156 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | 0.038033 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | 0.038020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196478
Printed all double excitations greater than 0.037366
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -107.1464090590184668
Iter. 1: Coupled cluster CCSD energy : -107.1364669069255342
Iter. 2: Coupled cluster CCSD energy : -107.1389845921520276
Iter. 3: Coupled cluster CCSD energy : -107.1407320785833548
Iter. 4: Coupled cluster CCSD energy : -107.1405110224452386
Iter. 5: Coupled cluster CCSD energy : -107.1403731404734572
Iter. 6: Coupled cluster CCSD energy : -107.1403143830090698
Iter. 7: Coupled cluster CCSD energy : -107.1402898768595264
Iter. 8: Coupled cluster CCSD energy : -107.1402848360023228
Iter. 9: Coupled cluster CCSD energy : -107.1402867223837063
Iter. 10: Coupled cluster CCSD energy : -107.1402873375497364
Iter. 11: Coupled cluster CCSD energy : -107.1402879637374355
Iter. 12: Coupled cluster CCSD energy : -107.1402879529741057
Iter. 13: Coupled cluster CCSD energy : -107.1402877900678590
Iter. 14: Coupled cluster CCSD energy : -107.1402877037243542
Iter. 15: Coupled cluster CCSD energy : -107.1402877049095110
CCSD energy converged to within 0.10D-07 is -107.140287704910
Final 2-norm of the CC vector function: 3.43640233D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9290535910
Total RSTAR energy: -107.1464090590
Total CCSD energy: -107.1402877049
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2035185048 5.5380202276
2 0.2450764172 6.6688685493
3 0.2635944694 7.1727703812
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.936769200120978
@@ 1 2 -106.895211287706914
@@ 1 3 -106.876693235557241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1909 %
Double Excitation Contribution : 4.8091 %
||T1||/||T2|| : 4.4490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.901184 |
| 1 1 | 2 2 | 14 | | -0.328954 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.086962 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.068987 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.061687 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.051833 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.061687 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.051833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195132
Printed all double excitations greater than 0.043859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2499 %
Double Excitation Contribution : 4.7501 %
||T1||/||T2|| : 4.4780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.637385 |
| 2 2 | 2 1 | 26 | | -0.245576 |
| 3 3 | 1 1 | 30 | | 0.637385 |
| 3 3 | 2 1 | 31 | | 0.245576 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | 0.046752 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.046752 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.047552 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.061672 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | -0.048523 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.047552 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.061672 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.048523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195192
Printed all double excitations greater than 0.043589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0010 %
Double Excitation Contribution : 4.9990 %
||T1||/||T2|| : 4.3594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.658197 |
| 3 3 | 1 1 | 30 | | 0.658197 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.057947 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.049238 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.063897 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.057947 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.049238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.194937
Printed all double excitations greater than 0.044717
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1984222893 5.3993451499
2 0.2376224172 6.4660348926
3 0.2423981306 6.5959886631
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.941865415612284
@@ 1 2 -106.902665287663979
@@ 1 3 -106.897889574325490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3970 %
Double Excitation Contribution (+/-): 0.4816 % / 1.1214 %
||T1||/||T2|| : 7.8348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.897085 |
| 1 1 | 2 2 | 14 | | -0.352336 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.038398 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.034249 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.026461 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.030963 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025911 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.026461 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.030963 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5297 %
Double Excitation Contribution (+/-): 0.5657 % / 0.9046 %
||T1||/||T2|| : 8.1862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.631086 |
| 2 2 | 2 1 | 26 | | 0.264003 |
| 3 3 | 1 1 | 30 | | 0.631086 |
| 3 3 | 2 1 | 31 | | 0.264003 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.027506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4508 %
Double Excitation Contribution (+/-): 0.3650 % / 1.1842 %
||T1||/||T2|| : 7.9717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.643007 |
| 2 2 | 2 1 | 26 | | -0.256660 |
| 3 3 | 1 1 | 30 | | 0.643007 |
| 3 3 | 2 1 | 31 | | 0.256660 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.024923 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.032141 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.024923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024894
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1859470575 5.0598768233
2 0.2620627340 7.1310897429
3 0.2719026224 7.3988467261
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.954340647449158
@@ 2 2 -106.878224970876872
@@ 2 3 -106.868385082499628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9877 %
Double Excitation Contribution : 5.0123 %
||T1||/||T2|| : 4.3533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.900376 |
| 1 2 | 2 1 | 12 | | -0.331234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.055483 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.048267 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.079272 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.068362 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.068724 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.062639 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.052444 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.053596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194923
Printed all double excitations greater than 0.044776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1210 %
Double Excitation Contribution : 4.8790 %
||T1||/||T2|| : 4.4154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.894562 |
| 2 1 | 2 2 | 7 | | 0.363550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.050422 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.063210 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051798 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.060690 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.081627 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.067709 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195060
Printed all double excitations greater than 0.044177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2830 %
Double Excitation Contribution : 4.7170 %
||T1||/||T2|| : 4.4944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.299423 |
| 1 2 | 2 1 | 12 | | 0.844012 |
| 1 2 | 3 1 | 13 | | -0.345156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.057607 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.051032 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.051219 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.073968 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.066046 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.055363 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.050545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195226
Printed all double excitations greater than 0.043437
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1836889807 4.9984314281
2 0.2595462688 7.0626132413
3 0.2667002170 7.2572820728
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.956598724242241
@@ 2 2 -106.880741436082374
@@ 2 3 -106.873587487939730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3476 %
Double Excitation Contribution (+/-): 0.4278 % / 1.2246 %
||T1||/||T2|| : 7.7148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.902507 |
| 1 2 | 2 1 | 12 | | -0.362064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.026279 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.039077 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.034193 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.034019 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.026380 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.031614 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | (-) 373 | -0.026370 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | 0.026879 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.027618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4414 %
Double Excitation Contribution (+/-): 0.3894 % / 1.1692 %
||T1||/||T2|| : 7.9473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.889685 |
| 2 1 | 2 2 | 7 | | 0.381076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.030462 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025533 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.025583 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.030391 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.039681 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.033831 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4468 %
Double Excitation Contribution (+/-): 0.3987 % / 1.1545 %
||T1||/||T2|| : 7.9614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.329199 |
| 1 2 | 2 1 | 12 | | 0.825353 |
| 1 2 | 3 1 | 13 | | -0.357543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.028551 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | 0.025094 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.033407 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.031679 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.027442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024925
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1859470575 5.0598768233
2 0.2620627340 7.1310897429
3 0.2719026224 7.3988467261
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.954340647449158
@@ 3 2 -106.878224970876872
@@ 3 3 -106.868385082499628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9877 %
Double Excitation Contribution : 5.0123 %
||T1||/||T2|| : 4.3533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.900376 |
| 1 3 | 2 1 | 14 | | -0.331234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.062639 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.052444 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.055483 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.048267 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.079272 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.068362 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.068724 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.053596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194923
Printed all double excitations greater than 0.044776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1210 %
Double Excitation Contribution : 4.8790 %
||T1||/||T2|| : 4.4154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.894562 |
| 3 1 | 2 2 | 7 | | 0.363550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.060690 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051105 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.050422 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.063210 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051798 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.081627 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.067709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195060
Printed all double excitations greater than 0.044177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2830 %
Double Excitation Contribution : 4.7170 %
||T1||/||T2|| : 4.4944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.299423 |
| 1 3 | 2 1 | 14 | | 0.844012 |
| 1 3 | 3 1 | 15 | | -0.345156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.057607 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.051032 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.055363 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.050545 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.051219 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.073968 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.066046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195226
Printed all double excitations greater than 0.043437
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1836889807 4.9984314281
2 0.2595462688 7.0626132413
3 0.2667002170 7.2572820728
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.956598724242241
@@ 3 2 -106.880741436082374
@@ 3 3 -106.873587487939730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3476 %
Double Excitation Contribution (+/-): 0.4278 % / 1.2246 %
||T1||/||T2|| : 7.7148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.902507 |
| 1 3 | 2 1 | 14 | | -0.362064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.031614 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | (-) 436 | -0.026370 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.026279 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.039077 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.034193 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.034019 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | 0.026879 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.027618 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.026380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4414 %
Double Excitation Contribution (+/-): 0.3894 % / 1.1692 %
||T1||/||T2|| : 7.9473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.889685 |
| 3 1 | 2 2 | 7 | | 0.381076 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.030391 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025492 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.030462 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025533 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.039681 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.033831 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.025583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4468 %
Double Excitation Contribution (+/-): 0.3987 % / 1.1545 %
||T1||/||T2|| : 7.9614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.329199 |
| 1 3 | 2 1 | 14 | | 0.825353 |
| 1 3 | 3 1 | 15 | | -0.357543 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.028551 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | 0.025094 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.027442 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.033407 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.031679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024925
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2450756261 6.6688470220
2 0.2462806528 6.7016374677
3 0.3471789316 9.4472192971
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.895212078820919
@@ 4 2 -106.894007052076986
@@ 4 3 -106.793108773317698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8964 %
Double Excitation Contribution : 5.1036 %
||T1||/||T2|| : 4.3121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.636203 |
| 2 3 | 2 1 | 11 | | 0.245116 |
| 3 2 | 1 1 | 5 | | 0.636203 |
| 3 2 | 2 1 | 6 | | 0.245116 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.055604 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.046665 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.048023 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.045365 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.046665 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.045365 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.055604 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.048023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194830
Printed all double excitations greater than 0.045182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1601 %
Double Excitation Contribution : 4.8399 %
||T1||/||T2|| : 4.4342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.637475 |
| 2 3 | 2 1 | 11 | | -0.244742 |
| 3 2 | 1 1 | 5 | | 0.637476 |
| 3 2 | 2 1 | 6 | | 0.244742 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.054739 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.046816 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.047849 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.045135 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.046816 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.045135 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.054739 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | -0.047849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195100
Printed all double excitations greater than 0.043999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0593 %
Double Excitation Contribution : 4.9407 %
||T1||/||T2|| : 4.3863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.258788 |
| 2 3 | 2 1 | 11 | | 0.632410 |
| 3 2 | 1 1 | 5 | | -0.258778 |
| 3 2 | 2 1 | 6 | | 0.632385 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.048213 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.055561 |
| 4 1 1 1 | 2 3 1 2 | 2 15 | 774 | 0.047403 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.045594 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.045596 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.048215 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.055564 |
| 3 2 2 2 | 5 3 1 1 | 9 27 | 949 | 0.047405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194997
Printed all double excitations greater than 0.044456
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2423937227 6.5958687195
2 0.2458243070 6.6892196659
3 0.3464461138 9.4272783102
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.897893982172491
@@ 4 2 -106.894463397908936
@@ 4 3 -106.793841591128199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4507 %
Double Excitation Contribution (+/-): 0.3650 % / 1.1843 %
||T1||/||T2|| : 7.9715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.643004 |
| 2 3 | 2 1 | 11 | | 0.256681 |
| 3 2 | 1 1 | 5 | | 0.642997 |
| 3 2 | 2 1 | 6 | | 0.256666 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.027469 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.027469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3771 %
Double Excitation Contribution (+/-): 0.3729 % / 1.2500 %
||T1||/||T2|| : 7.7858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.647823 |
| 2 3 | 2 1 | 11 | | 0.249265 |
| 3 2 | 1 1 | 5 | | -0.647770 |
| 3 2 | 2 1 | 6 | | -0.249240 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.028162 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.028164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3289 %
Double Excitation Contribution (+/-): 0.4339 % / 1.2373 %
||T1||/||T2|| : 7.6707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.272435 |
| 2 3 | 2 1 | 11 | | 0.637258 |
| 3 2 | 1 1 | 5 | | -0.272981 |
| 3 2 | 2 1 | 6 | | 0.638594 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.027438 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.027379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025854
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -107.1402877049095110
Iter. 1: Coupled cluster CC3 energy : -107.1449632783169079
Iter. 2: Coupled cluster CC3 energy : -107.1443273179053222
Iter. 3: Coupled cluster CC3 energy : -107.1445240796124949
Iter. 4: Coupled cluster CC3 energy : -107.1446131001573576
Iter. 5: Coupled cluster CC3 energy : -107.1446410821351520
Iter. 6: Coupled cluster CC3 energy : -107.1446395911005141
Iter. 7: Coupled cluster CC3 energy : -107.1446388097333084
Iter. 8: Coupled cluster CC3 energy : -107.1446388506946334
Iter. 9: Coupled cluster CC3 energy : -107.1446387617300502
Iter. 10: Coupled cluster CC3 energy : -107.1446388744133174
Iter. 11: Coupled cluster CC3 energy : -107.1446388964124310
Iter. 12: Coupled cluster CC3 energy : -107.1446388770679334
Iter. 13: Coupled cluster CC3 energy : -107.1446388760419097
CC3 energy converged to within 0.10D-07 is -107.144638876042
Final 2-norm of the CC vector function: 2.61367822D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9290535910
Total RSTAR energy: -107.1402877049
Total CC3 energy: -107.1446388760
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.263594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1978794041 5.3845724917
2 0.2433301627 6.6213505476
3 0.2546549654 6.9295141038
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.946759471960490
@@ 1 2 -106.901308713325207
@@ 1 3 -106.889983910665620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2177 %
Double Excitation Contribution : 10.7823 %
||T1||/||T2|| : 2.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.877054 |
| 1 1 | 2 2 | 14 | | -0.308638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.136969 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.067536 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.097286 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.076809 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.101606 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.097286 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.076809 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.101606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.188910
Printed all double excitations greater than 0.065673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9573 %
Double Excitation Contribution : 9.0427 %
||T1||/||T2|| : 3.1715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.620880 |
| 2 2 | 2 1 | 26 | | -0.245381 |
| 3 3 | 1 1 | 30 | | 0.620880 |
| 3 3 | 2 1 | 31 | | 0.245381 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | 0.077324 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.077324 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.067697 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.079782 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.085582 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.062233 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062233 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.067697 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.079782 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.085582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.190743
Printed all double excitations greater than 0.060142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8439 %
Double Excitation Contribution : 12.1561 %
||T1||/||T2|| : 2.6882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.628259 |
| 2 2 | 2 1 | 26 | | 0.193442 |
| 3 3 | 1 1 | 30 | | 0.628259 |
| 3 3 | 2 1 | 31 | | 0.193442 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.076439 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.076439 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.072200 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.079664 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084289 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.137981 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074414 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.073017 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074414 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.073017 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.072200 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.079664 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.187450
Printed all double excitations greater than 0.069731
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= 0.254655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197955 5.386628
2 0.243366 6.622335
3 0.254759 6.932342
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= 0.254759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197954 5.386610
2 0.243366 6.622329
3 0.254758 6.932316
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 -106.889880940152182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2827 %
Double Excitation Contribution : 10.7173 %
||T1||/||T2|| : 2.8863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.877363 |
| 1 1 | 2 2 | 14 | | -0.308738 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.136586 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.067577 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.096723 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.076456 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.101315 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.096723 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.076456 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.101315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.188979
Printed all double excitations greater than 0.065474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9944 %
Double Excitation Contribution : 9.0056 %
||T1||/||T2|| : 3.1787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.621009 |
| 2 2 | 2 1 | 26 | | -0.245422 |
| 3 3 | 1 1 | 30 | | 0.621009 |
| 3 3 | 2 1 | 31 | | 0.245422 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | 0.077102 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.077102 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.067451 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.079548 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.085433 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.062078 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062078 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.067451 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.079548 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.085433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.190782
Printed all double excitations greater than 0.060019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9230 %
Double Excitation Contribution : 12.0770 %
||T1||/||T2|| : 2.6982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.628542 |
| 2 2 | 2 1 | 26 | | 0.193497 |
| 3 3 | 1 1 | 30 | | 0.628542 |
| 3 3 | 2 1 | 31 | | 0.193497 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.076157 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.076157 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.071894 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.079359 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084105 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.137241 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074058 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.072808 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074058 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.072808 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.071894 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.079359 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.187535
Printed all double excitations greater than 0.069504
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= 0.243366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198059 5.389473
2 0.243415 6.623647
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.901224329966425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3618 %
Double Excitation Contribution : 10.6382 %
||T1||/||T2|| : 2.8983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.877734 |
| 1 1 | 2 2 | 14 | | -0.308949 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.136125 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.067640 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.096049 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.076010 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.100949 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.096049 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.076010 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.100949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.189063
Printed all double excitations greater than 0.065232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0403 %
Double Excitation Contribution : 8.9597 %
||T1||/||T2|| : 3.1876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.621170 |
| 2 2 | 2 1 | 26 | | -0.245468 |
| 3 3 | 1 1 | 30 | | 0.621170 |
| 3 3 | 2 1 | 31 | | 0.245468 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | 0.076825 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.076825 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.067154 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.079251 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.085251 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061887 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061887 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.067154 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.079251 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.085251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.190830
Printed all double excitations greater than 0.059866
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198433 5.399639
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198431 5.399586
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 -106.946207751399058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6631 %
Double Excitation Contribution : 10.3369 %
||T1||/||T2|| : 2.9452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.878877 |
| 1 1 | 2 2 | 14 | | -0.310270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.134295 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.067813 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.093410 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.074297 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.099524 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.093410 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.074297 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.099524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.189381
Printed all double excitations greater than 0.064302
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.242398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1950379330 5.3072521309
2 0.2380284823 6.4770844855
3 0.2419415459 6.5835643612
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.949600943023313
@@ 1 2 -106.906610393717159
@@ 1 3 -106.902697330166177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9686 %
Double Excitation Contribution (+/-): 1.5343 % / 2.4971 %
||T1||/||T2|| : 4.8791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.894729 |
| 1 1 | 2 2 | 14 | | -0.336089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.061472 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.047852 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.047965 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047268 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051171 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.047852 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.047965 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047268 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051171 |
+=============================================================================+
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 : 6.4771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8295 %
Double Excitation Contribution (+/-): 1.5614 % / 1.6091 %
||T1||/||T2|| : 5.5264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.627791 |
| 2 2 | 2 1 | 26 | | 0.264617 |
| 3 3 | 1 1 | 30 | | 0.627791 |
| 3 3 | 2 1 | 31 | | 0.264617 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | (+) 316 | -0.036530 |
| 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | 0.037717 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (+) 451 | -0.036530 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.037717 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.060856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196804
Printed all double excitations greater than 0.035612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6836 %
Double Excitation Contribution (+/-): 0.8333 % / 2.4832 %
||T1||/||T2|| : 5.3993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.636488 |
| 2 2 | 2 1 | 26 | | -0.257303 |
| 3 3 | 1 1 | 30 | | 0.636488 |
| 3 3 | 2 1 | 31 | | 0.257303 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.039297 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.039297 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.064766 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.037615 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.037984 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.037615 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.037984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196656
Printed all double excitations greater than 0.036422
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= 0.241942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195034 5.307136
2 0.238025 6.476980
3 0.241938 6.583461
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 -106.902701129203066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9686 %
Double Excitation Contribution (+/-): 1.5343 % / 2.4971 %
||T1||/||T2|| : 4.8791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.894729 |
| 1 1 | 2 2 | 14 | | -0.336088 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.061472 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.047852 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.047965 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047268 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051171 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.047852 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.047965 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047268 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051171 |
+=============================================================================+
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 : 6.4770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8295 %
Double Excitation Contribution (+/-): 1.5614 % / 1.6091 %
||T1||/||T2|| : 5.5264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.627791 |
| 2 2 | 2 1 | 26 | | 0.264618 |
| 3 3 | 1 1 | 30 | | 0.627791 |
| 3 3 | 2 1 | 31 | | 0.264618 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | (+) 316 | -0.036530 |
| 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | 0.037717 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (+) 451 | -0.036530 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.037717 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.060856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196804
Printed all double excitations greater than 0.035612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6836 %
Double Excitation Contribution (+/-): 0.8333 % / 2.4832 %
||T1||/||T2|| : 5.3993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.636488 |
| 2 2 | 2 1 | 26 | | -0.257303 |
| 3 3 | 1 1 | 30 | | 0.636488 |
| 3 3 | 2 1 | 31 | | 0.257303 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.039297 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.039297 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.064766 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.037615 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.037984 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.037615 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.037984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196656
Printed all double excitations greater than 0.036422
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= 0.238025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195078 5.308342
2 0.238057 6.477858
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.906581963466152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9814 %
Double Excitation Contribution (+/-): 1.5288 % / 2.4898 %
||T1||/||T2|| : 4.8871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.894799 |
| 1 1 | 2 2 | 14 | | -0.336087 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.061371 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.047727 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.047842 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047200 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051104 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.047727 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.047842 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047200 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195940
Printed all double excitations greater than 0.040093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8373 %
Double Excitation Contribution (+/-): 1.5569 % / 1.6058 %
||T1||/||T2|| : 5.5334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.627839 |
| 2 2 | 2 1 | 26 | | 0.264567 |
| 3 3 | 1 1 | 30 | | 0.627839 |
| 3 3 | 2 1 | 31 | | 0.264567 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | (+) 316 | -0.036478 |
| 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | 0.037669 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (+) 451 | -0.036478 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.037669 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.060718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196812
Printed all double excitations greater than 0.035568
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195332 5.315246
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195334 5.315309
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 -106.949304874815766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1065 %
Double Excitation Contribution (+/-): 1.4691 % / 2.4245 %
||T1||/||T2|| : 4.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.895081 |
| 1 1 | 2 2 | 14 | | -0.336824 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.060557 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.046354 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.046651 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.046451 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.050413 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.046354 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.046651 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.046451 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.050413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196068
Printed all double excitations greater than 0.039464
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.271903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1811838494 4.9302633398
2 0.2599541505 7.0737122665
3 0.2712855720 7.3820559306
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.963455026598524
@@ 2 2 -106.884684725533234
@@ 2 3 -106.873353304030303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0569 %
Double Excitation Contribution : 10.9431 %
||T1||/||T2|| : 2.8527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.873711 |
| 1 2 | 2 1 | 12 | | -0.312985 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.102875 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.083813 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116727 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.067072 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.098303 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.118730 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.078326 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.102710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.188740
Printed all double excitations greater than 0.066161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2387 %
Double Excitation Contribution : 9.7613 %
||T1||/||T2|| : 3.0405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.868304 |
| 2 1 | 2 2 | 7 | | 0.361883 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.093177 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.071704 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096317 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.089788 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.069792 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.094433 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.121303 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.066845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.189988
Printed all double excitations greater than 0.062486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4427 %
Double Excitation Contribution : 9.5573 %
||T1||/||T2|| : 3.0762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.276967 |
| 1 2 | 2 1 | 12 | | 0.826478 |
| 1 2 | 3 1 | 13 | | -0.333236 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.095910 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.091278 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.070629 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.103993 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.065283 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.082669 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.063339 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.086163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190203
Printed all double excitations greater than 0.061830
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= 0.271286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181189 4.930395
2 0.259957 7.073789
3 0.271288 7.382114
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 -106.873351181026095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0569 %
Double Excitation Contribution : 10.9431 %
||T1||/||T2|| : 2.8527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.873708 |
| 1 2 | 2 1 | 12 | | -0.312993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.102875 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.083813 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116727 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.067072 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.098303 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.118729 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.078326 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.102710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.188740
Printed all double excitations greater than 0.066161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2387 %
Double Excitation Contribution : 9.7613 %
||T1||/||T2|| : 3.0405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.868304 |
| 2 1 | 2 2 | 7 | | 0.361883 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.093177 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.071704 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096317 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.089788 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.069792 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.094433 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.121303 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.066845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.189988
Printed all double excitations greater than 0.062486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4427 %
Double Excitation Contribution : 9.5573 %
||T1||/||T2|| : 3.0762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.276974 |
| 1 2 | 2 1 | 12 | | 0.826475 |
| 1 2 | 3 1 | 13 | | -0.333237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.095910 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.091278 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.070629 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.103992 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.065283 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.082669 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.063339 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.086162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190203
Printed all double excitations greater than 0.061830
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= 0.259957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181274 4.932720
2 0.260008 7.075189
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.884630451086821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1368 %
Double Excitation Contribution : 10.8632 %
||T1||/||T2|| : 2.8645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.874111 |
| 1 2 | 2 1 | 12 | | -0.313121 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.102304 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.083429 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116385 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.067124 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.097604 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.118214 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.077868 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.102337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.188825
Printed all double excitations greater than 0.065919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2980 %
Double Excitation Contribution : 9.7020 %
||T1||/||T2|| : 3.0508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.868588 |
| 2 1 | 2 2 | 7 | | 0.362003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.092682 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.071354 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096024 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.089237 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.069423 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.094137 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.120938 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.066871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.190051
Printed all double excitations greater than 0.062296
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181839 4.948097
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181836 4.948008
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 -106.962802912501402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6155 %
Double Excitation Contribution : 10.3845 %
||T1||/||T2|| : 2.9376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.876216 |
| 1 2 | 2 1 | 12 | | -0.314687 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.098848 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.081126 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.114307 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.067386 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.093298 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.115036 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.075008 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.099942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.189331
Printed all double excitations greater than 0.064450
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.266700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1800201927 4.8985986295
2 0.2585058071 7.0343008363
3 0.2667065531 7.2574544877
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.964618683329434
@@ 2 2 -106.886133068986751
@@ 2 3 -106.877932322943337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9179 %
Double Excitation Contribution (+/-): 1.2449 % / 2.8372 %
||T1||/||T2|| : 4.8474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.897229 |
| 1 2 | 2 1 | 12 | | -0.343371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.051780 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.042147 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.059133 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.048064 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.050269 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.060383 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.047679 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.052651 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.053138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195875
Printed all double excitations greater than 0.040408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5432 %
Double Excitation Contribution (+/-): 0.9961 % / 2.4607 %
||T1||/||T2|| : 5.2847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.884472 |
| 2 1 | 2 2 | 7 | | 0.382725 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.043685 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040109 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.047904 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.043606 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.045447 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043701 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.047983 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.061128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196513
Printed all double excitations greater than 0.037185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4887 %
Double Excitation Contribution (+/-): 1.0848 % / 2.4265 %
||T1||/||T2|| : 5.2421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.303740 |
| 1 2 | 2 1 | 12 | | 0.828126 |
| 1 2 | 3 1 | 13 | | -0.351629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.048277 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.042591 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.048783 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.041448 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.043387 |
| 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.041671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037477
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= 0.266707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180020 4.898600
2 0.258506 7.034302
3 0.266707 7.257456
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 -106.877932266384121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9179 %
Double Excitation Contribution (+/-): 1.2449 % / 2.8372 %
||T1||/||T2|| : 4.8474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.897229 |
| 1 2 | 2 1 | 12 | | -0.343371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.051780 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.042147 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.059133 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.048064 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.050269 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.060383 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.047679 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.052651 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.053138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195875
Printed all double excitations greater than 0.040408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5432 %
Double Excitation Contribution (+/-): 0.9961 % / 2.4607 %
||T1||/||T2|| : 5.2847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.884472 |
| 2 1 | 2 2 | 7 | | 0.382725 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.043685 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040109 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.047904 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.043606 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.045447 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043701 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.047983 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.061128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196513
Printed all double excitations greater than 0.037185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4887 %
Double Excitation Contribution (+/-): 1.0848 % / 2.4265 %
||T1||/||T2|| : 5.2421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.303740 |
| 1 2 | 2 1 | 12 | | 0.828126 |
| 1 2 | 3 1 | 13 | | -0.351629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.048277 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.042591 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.048783 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.041448 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.043387 |
| 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.041671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037477
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= 0.258506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180076 4.900112
2 0.258530 7.034961
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.886108820310923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9425 %
Double Excitation Contribution (+/-): 1.2362 % / 2.8213 %
||T1||/||T2|| : 4.8627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.897339 |
| 1 2 | 2 1 | 12 | | -0.343430 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.051558 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.041993 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.059006 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.047783 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.050015 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.060190 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.047534 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.052510 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.052940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195900
Printed all double excitations greater than 0.040287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5603 %
Double Excitation Contribution (+/-): 0.9904 % / 2.4493 %
||T1||/||T2|| : 5.2983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.884586 |
| 2 1 | 2 2 | 7 | | 0.382670 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.043481 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040001 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.047790 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.043393 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.045252 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043585 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.047875 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.060989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196530
Printed all double excitations greater than 0.037093
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180580 4.913838
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180585 4.913960
Converged root to diff. -0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.964054147962798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1574 %
Double Excitation Contribution (+/-): 1.1594 % / 2.6833 %
||T1||/||T2|| : 5.0024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.897933 |
| 1 2 | 2 1 | 12 | | -0.344740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.049589 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.040644 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.057852 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.045267 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.047805 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.058443 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.046165 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051235 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.051200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196120
Printed all double excitations greater than 0.039205
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.271903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1811838494 4.9302633398
2 0.2599541505 7.0737122665
3 0.2712855720 7.3820559306
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.963455026598524
@@ 3 2 -106.884684725533234
@@ 3 3 -106.873353304030303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0569 %
Double Excitation Contribution : 10.9431 %
||T1||/||T2|| : 2.8527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.873711 |
| 1 3 | 2 1 | 14 | | -0.312985 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.098303 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.078326 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.102710 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.102875 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.083813 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116727 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.067072 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.118730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.188740
Printed all double excitations greater than 0.066161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2387 %
Double Excitation Contribution : 9.7613 %
||T1||/||T2|| : 3.0405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.868304 |
| 3 1 | 2 2 | 7 | | 0.361883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.089788 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.069792 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.094433 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.093177 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.071704 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096317 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.121303 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.066845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.189988
Printed all double excitations greater than 0.062486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4427 %
Double Excitation Contribution : 9.5573 %
||T1||/||T2|| : 3.0762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.276967 |
| 1 3 | 2 1 | 14 | | 0.826478 |
| 1 3 | 3 1 | 15 | | -0.333236 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.095910 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.082669 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.063339 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.086163 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.091278 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.070629 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.103993 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.065283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190203
Printed all double excitations greater than 0.061830
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= 0.271286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181189 4.930395
2 0.259957 7.073789
3 0.271288 7.382114
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 -106.873351181026095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0569 %
Double Excitation Contribution : 10.9431 %
||T1||/||T2|| : 2.8527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.873708 |
| 1 3 | 2 1 | 14 | | -0.312993 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.098303 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.078326 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.102710 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.102875 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.083813 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116727 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.067072 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.118729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.188740
Printed all double excitations greater than 0.066161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2387 %
Double Excitation Contribution : 9.7613 %
||T1||/||T2|| : 3.0405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.868304 |
| 3 1 | 2 2 | 7 | | 0.361883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.089788 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.069792 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.094433 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.093177 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.071704 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096317 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.121303 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.066845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.189988
Printed all double excitations greater than 0.062486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4427 %
Double Excitation Contribution : 9.5573 %
||T1||/||T2|| : 3.0762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.276974 |
| 1 3 | 2 1 | 14 | | 0.826475 |
| 1 3 | 3 1 | 15 | | -0.333237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.095910 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.082669 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.063339 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.086162 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.091278 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.070629 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.103992 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.065283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190203
Printed all double excitations greater than 0.061830
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= 0.259957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181274 4.932720
2 0.260008 7.075189
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.884630451086807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1368 %
Double Excitation Contribution : 10.8632 %
||T1||/||T2|| : 2.8645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.874111 |
| 1 3 | 2 1 | 14 | | -0.313121 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.097604 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.077868 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.102337 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.102304 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.083429 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116385 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.067124 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.118214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.188825
Printed all double excitations greater than 0.065919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2980 %
Double Excitation Contribution : 9.7020 %
||T1||/||T2|| : 3.0508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.868588 |
| 3 1 | 2 2 | 7 | | 0.362003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.089237 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.069423 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.094137 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.092682 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.071354 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096024 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.120938 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.066871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.190051
Printed all double excitations greater than 0.062296
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181839 4.948097
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181836 4.948008
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 -106.962802912501402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6155 %
Double Excitation Contribution : 10.3845 %
||T1||/||T2|| : 2.9376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.876216 |
| 1 3 | 2 1 | 14 | | -0.314687 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.093298 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.075008 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.099942 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.098848 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.081126 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.114307 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.067386 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.115036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.189331
Printed all double excitations greater than 0.064450
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.266700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1800201927 4.8985986295
2 0.2585058071 7.0343008363
3 0.2667065531 7.2574544877
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.964618683329434
@@ 3 2 -106.886133068986751
@@ 3 3 -106.877932322943337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9179 %
Double Excitation Contribution (+/-): 1.2449 % / 2.8372 %
||T1||/||T2|| : 4.8474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.897229 |
| 1 3 | 2 1 | 14 | | -0.343371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.050269 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.052651 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.051780 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.042147 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.059133 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.060383 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.053138 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.048064 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.047679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195875
Printed all double excitations greater than 0.040408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5432 %
Double Excitation Contribution (+/-): 0.9961 % / 2.4607 %
||T1||/||T2|| : 5.2847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.884472 |
| 3 1 | 2 2 | 7 | | 0.382725 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.045447 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.047983 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.043685 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040109 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.047904 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.061128 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.043606 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196513
Printed all double excitations greater than 0.037185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4887 %
Double Excitation Contribution (+/-): 1.0848 % / 2.4265 %
||T1||/||T2|| : 5.2421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.303740 |
| 1 3 | 2 1 | 14 | | 0.828126 |
| 1 3 | 3 1 | 15 | | -0.351629 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.048277 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.041448 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.043387 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.042591 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.048783 |
| 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.041671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037477
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= 0.266707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180020 4.898600
2 0.258506 7.034302
3 0.266707 7.257456
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 -106.877932266384121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9179 %
Double Excitation Contribution (+/-): 1.2449 % / 2.8372 %
||T1||/||T2|| : 4.8474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.897229 |
| 1 3 | 2 1 | 14 | | -0.343371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.050269 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.052651 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.051780 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.042147 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.059133 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.060383 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.053138 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.048064 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.047679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195875
Printed all double excitations greater than 0.040408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5432 %
Double Excitation Contribution (+/-): 0.9961 % / 2.4607 %
||T1||/||T2|| : 5.2847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.884472 |
| 3 1 | 2 2 | 7 | | 0.382725 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.045447 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.047983 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.043685 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040109 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.047904 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.061128 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.043606 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196513
Printed all double excitations greater than 0.037185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4887 %
Double Excitation Contribution (+/-): 1.0848 % / 2.4265 %
||T1||/||T2|| : 5.2421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.303740 |
| 1 3 | 2 1 | 14 | | 0.828126 |
| 1 3 | 3 1 | 15 | | -0.351629 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.048277 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.041448 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.043387 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.042591 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.048783 |
| 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.041671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037477
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= 0.258506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180076 4.900112
2 0.258530 7.034961
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.886108820310923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9425 %
Double Excitation Contribution (+/-): 1.2362 % / 2.8213 %
||T1||/||T2|| : 4.8627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.897339 |
| 1 3 | 2 1 | 14 | | -0.343430 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.050015 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.052510 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.051558 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.041993 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.059006 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.060190 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.052940 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.047783 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.047534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195900
Printed all double excitations greater than 0.040287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5603 %
Double Excitation Contribution (+/-): 0.9904 % / 2.4493 %
||T1||/||T2|| : 5.2983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.884586 |
| 3 1 | 2 2 | 7 | | 0.382670 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.045252 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.047875 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.043481 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040001 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.047790 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.060989 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.043393 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196530
Printed all double excitations greater than 0.037093
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180580 4.913838
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180585 4.913960
Converged root to diff. -0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.964054147962798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1574 %
Double Excitation Contribution (+/-): 1.1594 % / 2.6833 %
||T1||/||T2|| : 5.0024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.897933 |
| 1 3 | 2 1 | 14 | | -0.344740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.047805 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051235 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.049589 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.040644 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.057852 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.058443 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.051200 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.045267 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.046165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196120
Printed all double excitations greater than 0.039205
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.347179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2429182933 6.6101430102
2 0.2444421329 6.6516087941
3 0.3438277201 9.3560281930
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.901720582758230
@@ 4 2 -106.900196743189582
@@ 4 3 -106.800811155968574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5825 %
Double Excitation Contribution : 10.4175 %
||T1||/||T2|| : 2.9325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.616089 |
| 2 3 | 2 1 | 11 | | 0.243765 |
| 3 2 | 1 1 | 5 | | 0.616089 |
| 3 2 | 2 1 | 6 | | 0.243765 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.070632 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079462 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.068857 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.079141 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.068857 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070482 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.079141 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070482 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.070632 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.189296
Printed all double excitations greater than 0.064552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7687 %
Double Excitation Contribution : 10.2313 %
||T1||/||T2|| : 2.9621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.617602 |
| 2 3 | 2 1 | 11 | | -0.242334 |
| 3 2 | 1 1 | 5 | | 0.617605 |
| 3 2 | 2 1 | 6 | | 0.242335 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.069044 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079003 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.069044 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.079165 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.069044 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070651 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.079165 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.070650 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.069044 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.079003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.189493
Printed all double excitations greater than 0.063973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6482 %
Double Excitation Contribution : 10.3518 %
||T1||/||T2|| : 2.9428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.252841 |
| 2 3 | 2 1 | 11 | | 0.613803 |
| 3 2 | 1 1 | 5 | | -0.252831 |
| 3 2 | 2 1 | 6 | | 0.613778 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.079509 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078897 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.070198 |
| 2 1 3 1 | 4 2 1 2 | 13 14 | 771 | -0.066773 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.070201 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.079513 |
| 3 2 2 2 | 2 3 1 1 | 6 27 | 946 | -0.066776 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.189365
Printed all double excitations greater than 0.064348
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= 0.343828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242935 6.610611
2 0.244461 6.652113
3 0.343850 9.356643
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 -106.800788562373356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6016 %
Double Excitation Contribution : 10.3984 %
||T1||/||T2|| : 2.9355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.616162 |
| 2 3 | 2 1 | 11 | | 0.243778 |
| 3 2 | 1 1 | 5 | | 0.616161 |
| 3 2 | 2 1 | 6 | | 0.243778 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.070535 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079401 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.068744 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.079048 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.068744 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070416 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.079048 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070416 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.070535 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.189316
Printed all double excitations greater than 0.064493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7884 %
Double Excitation Contribution : 10.2116 %
||T1||/||T2|| : 2.9653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.617653 |
| 2 3 | 2 1 | 11 | | -0.242412 |
| 3 2 | 1 1 | 5 | | 0.617654 |
| 3 2 | 2 1 | 6 | | 0.242412 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.068929 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078941 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.068929 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.079063 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.068929 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070585 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.079063 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.070585 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.068929 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.078941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.189513
Printed all double excitations greater than 0.063911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6679 %
Double Excitation Contribution : 10.3321 %
||T1||/||T2|| : 2.9459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.252881 |
| 2 3 | 2 1 | 11 | | 0.613866 |
| 3 2 | 1 1 | 5 | | -0.252872 |
| 3 2 | 2 1 | 6 | | 0.613841 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.079423 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078844 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.070139 |
| 2 1 3 1 | 4 2 1 2 | 13 14 | 771 | -0.066675 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.070142 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.079426 |
| 3 2 2 2 | 2 3 1 1 | 6 27 | 946 | -0.066678 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.189386
Printed all double excitations greater than 0.064287
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= 0.244461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243415 6.623670
2 0.244911 6.664377
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= 0.244911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243413 6.623612
2 0.244909 6.664321
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 -106.899729564214908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1129 %
Double Excitation Contribution : 9.8871 %
||T1||/||T2|| : 3.0190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.618029 |
| 2 3 | 2 1 | 11 | | 0.244153 |
| 3 2 | 1 1 | 5 | | 0.618029 |
| 3 2 | 2 1 | 6 | | 0.244153 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.067921 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.077794 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.065791 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.076462 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.065791 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068642 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.076462 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068642 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.067921 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.189856
Printed all double excitations greater than 0.062887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3164 %
Double Excitation Contribution : 9.6836 %
||T1||/||T2|| : 3.0540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.619489 |
| 2 3 | 2 1 | 11 | | -0.242972 |
| 3 2 | 1 1 | 5 | | 0.619489 |
| 3 2 | 2 1 | 6 | | 0.242972 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.065871 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.077299 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.065871 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.076492 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.065871 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068779 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.076492 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.068779 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.065871 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190070
Printed all double excitations greater than 0.062237
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243417 6.623712
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.901221933679125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1176 %
Double Excitation Contribution : 9.8824 %
||T1||/||T2|| : 3.0198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.618034 |
| 2 3 | 2 1 | 11 | | 0.244174 |
| 3 2 | 1 1 | 5 | | 0.618034 |
| 3 2 | 2 1 | 6 | | 0.244174 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.067872 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.077780 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.065755 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.076436 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.065755 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068627 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.076436 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068627 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.067872 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.189861
Printed all double excitations greater than 0.062873
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.346446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2415446925 6.5727654306
2 0.2442139030 6.6453983427
3 0.3434678163 9.3462347122
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.903094183575988
@@ 4 2 -106.900424973087880
@@ 4 3 -106.801171059775626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4634 %
Double Excitation Contribution (+/-): 0.8936 % / 2.6431 %
||T1||/||T2|| : 5.2226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.635781 |
| 2 3 | 2 1 | 11 | | 0.257055 |
| 3 2 | 1 1 | 5 | | 0.635819 |
| 3 2 | 2 1 | 6 | | 0.257064 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040552 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (+) 728 | -0.037694 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.040723 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (+) 898 | -0.037692 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.040720 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196432
Printed all double excitations greater than 0.037612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3555 %
Double Excitation Contribution (+/-): 0.9243 % / 2.7202 %
||T1||/||T2|| : 5.1419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.639716 |
| 2 3 | 2 1 | 11 | | 0.251051 |
| 3 2 | 1 1 | 5 | | -0.639715 |
| 3 2 | 2 1 | 6 | | -0.251050 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.041271 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.041119 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.041119 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.041271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196322
Printed all double excitations greater than 0.038181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0095 %
Double Excitation Contribution (+/-): 1.2581 % / 2.7324 %
||T1||/||T2|| : 4.9050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.266676 |
| 2 3 | 2 1 | 11 | | 0.631265 |
| 3 2 | 1 1 | 5 | | -0.267192 |
| 3 2 | 2 1 | 6 | | 0.632538 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | 0.041239 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.040169 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.042728 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.042641 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | 0.041155 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.040088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195969
Printed all double excitations greater than 0.039952
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= 0.343468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241565 6.573305
2 0.244242 6.646156
3 0.343496 9.347010
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.801142580962676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4701 %
Double Excitation Contribution (+/-): 0.8917 % / 2.6381 %
||T1||/||T2|| : 5.2278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.635823 |
| 2 3 | 2 1 | 11 | | 0.257086 |
| 3 2 | 1 1 | 5 | | 0.635816 |
| 3 2 | 2 1 | 6 | | 0.257079 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040520 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (+) 728 | -0.037647 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.040676 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (+) 898 | -0.037647 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.040677 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196438
Printed all double excitations greater than 0.037576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3626 %
Double Excitation Contribution (+/-): 0.9224 % / 2.7151 %
||T1||/||T2|| : 5.1470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.639723 |
| 2 3 | 2 1 | 11 | | 0.251078 |
| 3 2 | 1 1 | 5 | | -0.639736 |
| 3 2 | 2 1 | 6 | | -0.251086 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.041238 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.041078 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.041077 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.041237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196329
Printed all double excitations greater than 0.038144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0176 %
Double Excitation Contribution (+/-): 1.2551 % / 2.7273 %
||T1||/||T2|| : 4.9102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.266724 |
| 2 3 | 2 1 | 11 | | 0.631280 |
| 3 2 | 1 1 | 5 | | -0.267243 |
| 3 2 | 2 1 | 6 | | 0.632547 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | 0.041198 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.040142 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.042660 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.042574 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | 0.041116 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.040061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195977
Printed all double excitations greater than 0.039912
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= 0.244242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241939 6.583494
2 0.244676 6.657984
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= 0.244676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241943 6.583593
2 0.244680 6.658081
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 -106.899958880930029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6801 %
Double Excitation Contribution (+/-): 0.8341 % / 2.4858 %
||T1||/||T2|| : 5.3965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.636524 |
| 2 3 | 2 1 | 11 | | 0.257209 |
| 3 2 | 1 1 | 5 | | 0.636523 |
| 3 2 | 2 1 | 6 | | 0.257207 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039603 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.039324 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.039324 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196652
Printed all double excitations greater than 0.036441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5736 %
Double Excitation Contribution (+/-): 0.8620 % / 2.5645 %
||T1||/||T2|| : 5.3089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.640438 |
| 2 3 | 2 1 | 11 | | 0.251237 |
| 3 2 | 1 1 | 5 | | -0.640442 |
| 3 2 | 2 1 | 6 | | -0.251239 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.040312 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.039687 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.039686 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196544
Printed all double excitations greater than 0.037021
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241944 6.583634
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 -106.902694759729187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6841 %
Double Excitation Contribution (+/-): 0.8330 % / 2.4829 %
||T1||/||T2|| : 5.3998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.636539 |
| 2 3 | 2 1 | 11 | | 0.257211 |
| 3 2 | 1 1 | 5 | | 0.636538 |
| 3 2 | 2 1 | 6 | | 0.257209 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039577 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.039295 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.039296 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196656
Printed all double excitations greater than 0.036419
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9290535910
Total MP2 energy: -107.1407554102
Total CC2 energy: -107.1464090590
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1622935 | 4.41623 | 35619.303 | 90.86 |
| ^1A1 | 2 | 0.2111227 | 5.74494 | 46336.081 | 91.84 |
| ^1A1 | 3 | 0.2147349 | 5.84323 | 47128.865 | 89.80 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1608656 | 4.37738 | 35305.919 | 96.53 |
| ^3A1 | 2 | 0.2076984 | 5.65176 | 45584.520 | 97.09 |
| ^3A1 | 3 | 0.2107787 | 5.73558 | 46260.584 | 96.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1460330 | 3.97376 | 32050.541 | 90.47 |
| ^1B1 | 2 | 0.2279608 | 6.20313 | 50031.606 | 91.20 |
| ^1B1 | 3 | 0.2381484 | 6.48035 | 52267.535 | 91.63 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1458463 | 3.96868 | 32009.569 | 96.51 |
| ^3B1 | 2 | 0.2271774 | 6.18181 | 49859.672 | 96.85 |
| ^3B1 | 3 | 0.2342992 | 6.37560 | 51422.721 | 96.91 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1460330 | 3.97376 | 32050.541 | 90.47 |
| ^1B2 | 2 | 0.2279608 | 6.20313 | 50031.606 | 91.20 |
| ^1B2 | 3 | 0.2381484 | 6.48035 | 52267.535 | 91.63 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1458463 | 3.96868 | 32009.569 | 96.51 |
| ^3B2 | 2 | 0.2271774 | 6.18181 | 49859.672 | 96.85 |
| ^3B2 | 3 | 0.2342992 | 6.37560 | 51422.721 | 96.91 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2111234 | 5.74496 | 46336.229 | 90.75 |
| ^1A2 | 2 | 0.2128508 | 5.79197 | 46715.353 | 91.21 |
| ^1A2 | 3 | 0.3080975 | 8.38376 | 67619.585 | 90.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2107789 | 5.73559 | 46260.628 | 96.92 |
| ^3A2 | 2 | 0.2123510 | 5.77837 | 46605.661 | 96.75 |
| ^3A2 | 3 | 0.3081536 | 8.38529 | 67631.897 | 96.51 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9841155695
2 ^1A1 -106.9352863363
3 ^1A1 -106.9316741478
1 ^3A1 -106.9855434531
2 ^3A1 -106.9387107036
3 ^3A1 -106.9356303292
1 ^1B1 -107.0003760490
2 ^1B1 -106.9184482855
3 ^1B1 -106.9082606460
1 ^3B1 -107.0005627316
2 ^3B1 -106.9192316771
3 ^3B1 -106.9121099022
1 ^1B2 -107.0003760490
2 ^1B2 -106.9184482855
3 ^1B2 -106.9082606460
1 ^3B2 -107.0005627316
2 ^3B2 -106.9192316771
3 ^3B2 -106.9121099022
1 ^1A2 -106.9352856616
2 ^1A2 -106.9335582459
3 ^1A2 -106.8383115586
1 ^3A2 -106.9356301249
2 ^3A2 -106.9340580404
3 ^3A2 -106.8382554575
Total SCF energy: -106.9290535910
Total RSTAR energy: -107.1464090590
Total CCSD energy: -107.1402877049
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2035185 | 5.53802 | 44667.148 | 95.19 |
| ^1A1 | 2 | 0.2450764 | 6.66887 | 53788.056 | 95.25 |
| ^1A1 | 3 | 0.2635945 | 7.17277 | 57852.298 | 95.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1984223 | 5.39935 | 43548.658 | 98.40 |
| ^3A1 | 2 | 0.2376224 | 6.46603 | 52152.092 | 98.53 |
| ^3A1 | 3 | 0.2423981 | 6.59599 | 53200.240 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1859471 | 5.05988 | 40810.662 | 94.99 |
| ^1B1 | 2 | 0.2620627 | 7.13109 | 57516.121 | 95.12 |
| ^1B1 | 3 | 0.2719026 | 7.39885 | 59675.727 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1836890 | 4.99843 | 40315.071 | 98.35 |
| ^3B1 | 2 | 0.2595463 | 7.06261 | 56963.821 | 98.44 |
| ^3B1 | 3 | 0.2667002 | 7.25728 | 58533.931 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1859471 | 5.05988 | 40810.662 | 94.99 |
| ^1B2 | 2 | 0.2620627 | 7.13109 | 57516.121 | 95.12 |
| ^1B2 | 3 | 0.2719026 | 7.39885 | 59675.727 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1836890 | 4.99843 | 40315.071 | 98.35 |
| ^3B2 | 2 | 0.2595463 | 7.06261 | 56963.821 | 98.44 |
| ^3B2 | 3 | 0.2667002 | 7.25728 | 58533.931 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2450756 | 6.66885 | 53787.882 | 94.90 |
| ^1A2 | 2 | 0.2462807 | 6.70164 | 54052.355 | 95.16 |
| ^1A2 | 3 | 0.3471789 | 9.44722 | 76196.967 | 95.06 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2423937 | 6.59587 | 53199.272 | 98.45 |
| ^3A2 | 2 | 0.2458243 | 6.68922 | 53952.199 | 98.38 |
| ^3A2 | 3 | 0.3464461 | 9.42728 | 76036.132 | 98.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9367692001
2 ^1A1 -106.8952112877
3 ^1A1 -106.8766932356
1 ^3A1 -106.9418654156
2 ^3A1 -106.9026652877
3 ^3A1 -106.8978895743
1 ^1B1 -106.9543406474
2 ^1B1 -106.8782249709
3 ^1B1 -106.8683850825
1 ^3B1 -106.9565987242
2 ^3B1 -106.8807414361
3 ^3B1 -106.8735874879
1 ^1B2 -106.9543406474
2 ^1B2 -106.8782249709
3 ^1B2 -106.8683850825
1 ^3B2 -106.9565987242
2 ^3B2 -106.8807414361
3 ^3B2 -106.8735874879
1 ^1A2 -106.8952120788
2 ^1A2 -106.8940070521
3 ^1A2 -106.7931087733
1 ^3A2 -106.8978939822
2 ^3A2 -106.8944633979
3 ^3A2 -106.7938415911
Total SCF energy: -106.9290535910
Total RSTAR energy: -107.1402877049
Total CC3 energy: -107.1446388760
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1984311 | 5.39959 | 43550.598 | 89.66 |
| ^1A1 | 2 | 0.2434145 | 6.62365 | 53423.317 | 91.04 |
| ^1A1 | 3 | 0.2547579 | 6.93232 | 55912.904 | 87.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1953340 | 5.31531 | 42870.858 | 96.11 |
| ^3A1 | 2 | 0.2380569 | 6.47786 | 52247.453 | 96.84 |
| ^3A1 | 3 | 0.2419377 | 6.58346 | 53099.197 | 96.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1818360 | 4.94801 | 39908.381 | 89.62 |
| ^1B1 | 2 | 0.2600084 | 7.07519 | 57065.253 | 90.30 |
| ^1B1 | 3 | 0.2712877 | 7.38211 | 59540.766 | 90.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1805847 | 4.91396 | 39633.766 | 96.16 |
| ^3B1 | 2 | 0.2585301 | 7.03496 | 56740.788 | 96.56 |
| ^3B1 | 3 | 0.2667066 | 7.25746 | 58535.334 | 96.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1818360 | 4.94801 | 39908.381 | 89.62 |
| ^1B2 | 2 | 0.2600084 | 7.07519 | 57065.253 | 90.30 |
| ^1B2 | 3 | 0.2712877 | 7.38211 | 59540.766 | 90.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1805847 | 4.91396 | 39633.766 | 96.16 |
| ^3B2 | 2 | 0.2585301 | 7.03496 | 56740.788 | 96.56 |
| ^3B2 | 3 | 0.2667066 | 7.25746 | 58535.334 | 96.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2434169 | 6.62371 | 53423.843 | 90.12 |
| ^1A2 | 2 | 0.2449093 | 6.66432 | 53751.380 | 90.32 |
| ^1A2 | 3 | 0.3438503 | 9.35664 | 75466.420 | 89.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2419441 | 6.58363 | 53100.595 | 96.68 |
| ^3A2 | 2 | 0.2446800 | 6.65808 | 53701.051 | 96.57 |
| ^3A2 | 3 | 0.3434963 | 9.34701 | 75388.722 | 96.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9462077514
2 ^1A1 -106.9012243300
3 ^1A1 -106.8898809402
1 ^3A1 -106.9493048748
2 ^3A1 -106.9065819635
3 ^3A1 -106.9027011292
1 ^1B1 -106.9628029125
2 ^1B1 -106.8846304511
3 ^1B1 -106.8733511810
1 ^3B1 -106.9640541480
2 ^3B1 -106.8861088203
3 ^3B1 -106.8779322664
1 ^1B2 -106.9628029125
2 ^1B2 -106.8846304511
3 ^1B2 -106.8733511810
1 ^3B2 -106.9640541480
2 ^3B2 -106.8861088203
3 ^3B2 -106.8779322664
1 ^1A2 -106.9012219337
2 ^1A2 -106.8997295642
3 ^1A2 -106.8007885624
1 ^3A2 -106.9026947597
2 ^3A2 -106.8999588809
3 ^3A2 -106.8011425810
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 584.845 98.655
Date and time (Linux) : Wed Oct 9 16:48:15 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 minutes 45 seconds
Total wall time used in DALTON: 1 minute 39 seconds
Date and time (Linux) : Wed Oct 9 16:48:15 2019
Host name : nazare062.cluster
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