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BSE-PES/Data/diatomics/LIF/DZ-FC/lif_lif-28.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 16:46:12 2019
Host name : nazare065.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-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 2.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.75515130 Isotope 1
3 : 0.00000000 0.00000000 -2.04484870 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 -2.0448487008
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7551512992
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 : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.248934 0.000000 1.000000 0.000000
IC 11.248934 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 44926.84 MHz ( 1.498598 cm-1)
@ Nuclear repulsion energy : 9.642857142857 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 0.66181559 1.68216733 5.61110625
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383141 -2.508778 -1.594290 -0.715032 -0.181391
-0.106568
Huckel EWMO eigenvalues for symmetry : 2
-0.736844 -0.123156
Huckel EWMO eigenvalues for symmetry : 3
-0.736844 -0.123156
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:46:12 2019
Host name : nazare065.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -106.853252791 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.976074
@ MULPOP Li 0.72; F -0.72;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.921088042 7.53D-01 -6.78D-02 4 1 1 0
Virial theorem: -V/T = 2.011714
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.940654778 8.13D-02 -1.96D-02 4 1 1 0
Virial theorem: -V/T = 2.000389
@ MULPOP Li 0.60; F -0.60;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.941423887 1.71D-02 -7.69D-04 4 1 1 0
Virial theorem: -V/T = 1.999355
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.941493202 2.91D-03 -6.93D-05 4 1 1 0
Virial theorem: -V/T = 1.999410
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 6 -106.941495494 4.80D-04 -2.29D-06 4 1 1 0
Virial theorem: -V/T = 1.999425
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 7 -106.941495551 1.30D-04 -5.65D-08 4 1 1 0
Virial theorem: -V/T = 1.999428
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 8 -106.941495553 1.82D-05 -2.65D-09 4 1 1 0
Virial theorem: -V/T = 1.999427
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 9 -106.941495553 3.02D-06 -4.19D-11 4 1 1 0
Virial theorem: -V/T = 1.999427
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 10 -106.941495553 3.63D-07 -7.11D-13 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.941495553337 3.63D-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 -26.11934853 -2.43674894 -1.38466516 -0.50060309 -0.00023745
0.08625925 0.15471436 0.30019343 0.36821324 0.53072044
0.77390772 1.70246729 2.44964747 4.14723498 4.15171833
8.39652100
2 B1 -0.47551868 0.05070978 0.19792508 0.44286539 1.80653952
4.14520516
3 B2 -0.47551868 0.05070978 0.19792508 0.44286539 1.80653952
4.14520516
4 A2 0.36821324 4.15171833
E(LUMO) : -0.00023745 au (symmetry 1)
- E(HOMO) : -0.47551868 au (symmetry 3)
------------------------------------------
gap : 0.47528123 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.030 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.941495553337
@ Nuclear repulsion: 9.642857142857
@ Electronic energy: -116.584352696194
@ Final gradient norm: 0.000000363397
Date and time (Linux) : Wed Oct 9 16:46:12 2019
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0005 1.0008 -0.0860 -0.1157 -0.1520 -0.1220 -0.4256
2 Li :s 0.0012 0.0137 0.0258 0.0664 -0.0804 -0.1002 -1.3025
3 Li :s -0.0002 -0.0034 0.0009 -0.0566 0.8900 0.4558 1.5683
4 Li :pz 0.0008 -0.0062 0.0399 0.0641 -0.1815 -0.4500 0.6740
5 Li :pz -0.0002 0.0028 -0.0052 -0.0558 -0.4265 1.0843 -0.3006
6 Li :dxx -0.0002 -0.0030 -0.0021 0.0117 -0.0032 0.0730 -0.0445
7 Li :dyy -0.0002 -0.0030 -0.0021 0.0117 -0.0032 0.0730 -0.0445
8 Li :dzz 0.0001 -0.0038 0.0070 -0.0144 0.0250 -0.0564 -0.1758
9 F :s 1.0006 -0.0008 -0.0102 -0.0070 0.0014 -0.0109 0.0018
10 F :s 0.0036 0.0309 0.9410 -0.0914 -0.0231 -0.1161 -0.0312
11 F :s -0.0022 -0.0020 0.0340 0.0281 -0.0249 0.0838 -0.0095
12 F :pz -0.0005 -0.0198 -0.0400 -0.9228 0.0222 -0.0253 -0.0394
13 F :pz 0.0006 0.0063 -0.0133 -0.0790 0.0114 -0.0850 0.0289
Orbital 8 9 10 11 12 13 14
1 Li :s 0.2838 0.0000 -0.3379 -1.1392 0.4700 0.6137 -0.1317
2 Li :s 0.7765 0.0000 -0.8315 -4.4672 0.9442 1.5126 -0.3927
3 Li :s -0.7723 0.0000 0.4544 -0.2144 -0.1969 -0.2481 -0.0341
4 Li :pz 0.7799 0.0000 -1.3473 -0.3346 0.0999 1.1003 -0.0491
5 Li :pz -0.4806 0.0000 0.4135 0.1661 -0.1492 -0.2936 0.0318
6 Li :dxx 0.2649 -0.4999 0.2519 1.1848 -0.1171 -0.3098 0.1040
7 Li :dyy 0.2649 0.4999 0.2519 1.1848 -0.1171 -0.3098 0.1040
8 Li :dzz -0.2836 0.0000 -0.7489 1.1097 -0.2914 0.1803 0.1142
9 F :s -0.0028 0.0000 -0.0737 -0.0140 -0.0215 0.7537 -0.0169
10 F :s -0.1326 0.0000 0.1273 0.0527 -0.1019 3.0539 -0.0804
11 F :s -0.0272 -0.0000 1.3536 0.2627 0.1512 -4.8518 0.0920
12 F :pz 0.1959 -0.0000 0.0287 -0.0872 -1.3887 -0.1133 0.0460
13 F :pz 0.1124 0.0000 -0.1878 -0.3697 1.8434 0.3842 -0.0934
14 F :dxx 0.0019 -0.0034 -0.0287 -0.0039 -0.0101 0.1511 -0.2868
15 F :dyy 0.0019 0.0034 -0.0287 -0.0039 -0.0101 0.1511 -0.2868
16 F :dzz -0.0023 -0.0000 -0.0226 -0.0056 -0.0001 0.1549 0.5826
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1388 0.0439 -1.2339 0.4987 -0.3879 0.0853
2 Li :px 0.0137 -1.0208 0.7692 -0.1589 0.0892 -0.0397
3 Li :dxz -0.0644 0.1011 0.2817 1.1008 -0.4213 0.0684
4 F :px -0.9047 0.1019 0.1534 -0.2898 -1.3956 0.0553
5 F :px -0.0449 0.0028 0.0251 -0.3311 1.9622 -0.1036
6 F :dxz 0.0091 -0.0002 0.0042 -0.0028 0.0187 1.0017
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1388 0.0439 -1.2339 0.4987 -0.3879 0.0853
2 Li :py 0.0137 -1.0208 0.7692 -0.1589 0.0892 -0.0397
3 Li :dyz -0.0644 0.1011 0.2817 1.1008 -0.4213 0.0684
4 F :py -0.9047 0.1019 0.1534 -0.2898 -1.3956 0.0553
5 F :py -0.0449 0.0028 0.0251 -0.3311 1.9622 -0.1036
6 F :dyz 0.0091 -0.0002 0.0042 -0.0028 0.0187 1.0017
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9997 -0.0456
2 F :dxy -0.0069 1.0007
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 16:46:12 2019
Host name : nazare065.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 -26.1193
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4367
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 : -107.1502797687240189
Iter. 1: Coupled cluster CC2 energy : -107.1500401793895918
Iter. 2: Coupled cluster CC2 energy : -107.1530865781242312
Iter. 3: Coupled cluster CC2 energy : -107.1543142895022953
Iter. 4: Coupled cluster CC2 energy : -107.1543719062931217
Iter. 5: Coupled cluster CC2 energy : -107.1543643593493300
Iter. 6: Coupled cluster CC2 energy : -107.1543760099472422
Iter. 7: Coupled cluster CC2 energy : -107.1543802416090330
Iter. 8: Coupled cluster CC2 energy : -107.1543788630121554
Iter. 9: Coupled cluster CC2 energy : -107.1543786743894913
Iter. 10: Coupled cluster CC2 energy : -107.1543786885555818
Iter. 11: Coupled cluster CC2 energy : -107.1543785464017020
Iter. 12: Coupled cluster CC2 energy : -107.1543784960741448
Iter. 13: Coupled cluster CC2 energy : -107.1543785213945341
Iter. 14: Coupled cluster CC2 energy : -107.1543785238730635
CC2 energy converged to within 0.10D-07 is -107.154378523873
Final 2-norm of the CC vector function: 4.28825557D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9414955533
Total MP2 energy: -107.1502797687
Total CC2 energy: -107.1543785239
+--------------------------------------------+
! 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 0.2050001757 5.5783385444
2 0.2692753956 7.3273562484
3 0.2767711124 7.5313250785
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.949378348159598
@@ 1 2 -106.885103128255267
@@ 1 3 -106.877607411443961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1089 %
Double Excitation Contribution : 7.8911 %
||T1||/||T2|| : 3.4165
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 | | 0.893396 |
| 1 1 | 2 2 | 14 | | 0.291522 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.092479 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.076260 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.070901 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.080110 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.092593 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.059105 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.070901 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.080110 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.092593 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.059105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.191947
Printed all double excitations greater than 0.056182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0352 %
Double Excitation Contribution : 6.9648 %
||T1||/||T2|| : 3.6549
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 | | 0.644460 |
| 2 2 | 2 1 | 26 | | 0.211787 |
| 3 3 | 1 1 | 30 | | -0.644460 |
| 3 3 | 2 1 | 31 | | -0.211787 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.057770 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.075864 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.073908 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.062569 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062569 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.057770 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.075864 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.073908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.192910
Printed all double excitations greater than 0.052782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5717 %
Double Excitation Contribution : 8.4283 %
||T1||/||T2|| : 3.2962
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 | | 0.658571 |
| 3 3 | 1 1 | 30 | | 0.658571 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.060092 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.073916 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.074215 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.102876 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.062845 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.063473 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.062845 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.063473 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.060092 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.073916 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.074215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191386
Printed all double excitations greater than 0.058063
--------------------------
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 0.2039696725 5.5502971260
2 0.2632185924 7.1625422499
3 0.2676380993 7.2828031499
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.950408851356201
@@ 1 2 -106.891159931441038
@@ 1 3 -106.886740424550297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8003 %
Double Excitation Contribution (+/-): 1.1968 % / 2.0028 %
||T1||/||T2|| : 5.5003
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 | | 0.910418 |
| 1 1 | 2 2 | 14 | | 0.306311 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.044461 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.039053 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.035874 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.036137 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.040561 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.043300 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.047101 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.035874 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.036137 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.040561 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.043300 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.047101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196774
Printed all double excitations greater than 0.035775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6455 %
Double Excitation Contribution (+/-): 1.0289 % / 1.3256 %
||T1||/||T2|| : 6.4399
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 | | 0.644037 |
| 2 2 | 2 1 | 26 | | 0.245439 |
| 3 3 | 1 1 | 30 | | 0.644037 |
| 3 3 | 2 1 | 31 | | 0.245439 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.035055 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.044536 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.035055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197631
Printed all double excitations greater than 0.030689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4805 %
Double Excitation Contribution (+/-): 0.7083 % / 1.8112 %
||T1||/||T2|| : 6.2202
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 | | -0.653970 |
| 2 2 | 2 1 | 26 | | -0.227968 |
| 3 3 | 1 1 | 30 | | 0.653970 |
| 3 3 | 2 1 | 31 | | 0.227968 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.036272 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.049887 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.032908 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.032139 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.032908 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.032139 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.036272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197464
Printed all double excitations greater than 0.031746
*******************************************************************************
--------------------------
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 0.2008991298 5.4667434082
2 0.2746622433 7.4739398316
3 0.2917652625 7.9393366579
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.953479394082564
@@ 2 2 -106.879716280529479
@@ 2 3 -106.862613261338822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0517 %
Double Excitation Contribution : 7.9483 %
||T1||/||T2|| : 3.4031
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 | | 0.892124 |
| 1 2 | 2 1 | 12 | | 0.294790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.083392 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.094358 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.101831 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.062569 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.069690 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.076034 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.079086 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.088849 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.056480 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.065114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.191887
Printed all double excitations greater than 0.056385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3584 %
Double Excitation Contribution : 7.6416 %
||T1||/||T2|| : 3.4765
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 | | 0.907954 |
| 2 1 | 2 2 | 7 | | 0.299780 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.078013 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.077822 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.094247 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059666 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.070901 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.074959 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.092496 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.088932 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.076614 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.192207
Printed all double excitations greater than 0.055287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7854 %
Double Excitation Contribution : 7.2146 %
||T1||/||T2|| : 3.5862
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 | | -0.258969 |
| 1 2 | 2 1 | 12 | | 0.882067 |
| 1 2 | 3 1 | 13 | | 0.241978 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.067444 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.064582 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.076695 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.076366 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.099695 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.062781 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.064317 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.065321 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.083782 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.056791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192650
Printed all double excitations greater than 0.053720
*******************************************************************************
--------------------------
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 0.2004398245 5.4542450753
2 0.2734826174 7.4418405772
3 0.2881985962 7.8422827306
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.953938699378639
@@ 2 2 -106.880895906460125
@@ 2 3 -106.866179927648474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1572 %
Double Excitation Contribution (+/-): 0.8926 % / 1.9502 %
||T1||/||T2|| : 5.8461
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 | | 0.910032 |
| 1 2 | 2 1 | 12 | | 0.318078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.038265 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.043534 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.051578 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.035467 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.038590 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.035264 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.040263 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.041863 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.045280 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.035426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.033721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0827 %
Double Excitation Contribution (+/-): 1.0123 % / 1.9050 %
||T1||/||T2|| : 5.7688
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 | | 0.924506 |
| 2 1 | 2 2 | 7 | | 0.321130 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.034173 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.037994 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.043668 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047477 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.035987 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.035296 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.038074 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043132 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046985 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.044726 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.039170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197061
Printed all double excitations greater than 0.034160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3966 %
Double Excitation Contribution (+/-): 0.8117 % / 1.7917 %
||T1||/||T2|| : 6.1164
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 | | -0.281888 |
| 1 2 | 2 1 | 12 | | 0.888672 |
| 1 2 | 3 1 | 13 | | 0.258749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.033959 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | -0.032417 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.035510 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.037927 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.046556 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.032613 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.037085 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.041964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032270
*******************************************************************************
--------------------------
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 0.2008991298 5.4667434082
2 0.2746622433 7.4739398316
3 0.2917652625 7.9393366579
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.953479394082564
@@ 3 2 -106.879716280529479
@@ 3 3 -106.862613261338822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0517 %
Double Excitation Contribution : 7.9483 %
||T1||/||T2|| : 3.4031
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 | | 0.892124 |
| 1 3 | 2 1 | 14 | | 0.294790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.069690 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.079086 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.088849 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.056480 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.083392 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.094358 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.101831 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.062569 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.076034 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.065114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.191887
Printed all double excitations greater than 0.056385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3584 %
Double Excitation Contribution : 7.6416 %
||T1||/||T2|| : 3.4765
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 | | 0.907954 |
| 3 1 | 2 2 | 7 | | 0.299780 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.070901 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.074959 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.092496 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059653 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.078013 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.077822 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.094247 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059666 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.088932 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.076614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.192207
Printed all double excitations greater than 0.055287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7854 %
Double Excitation Contribution : 7.2146 %
||T1||/||T2|| : 3.5862
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 | | -0.258969 |
| 1 3 | 2 1 | 14 | | 0.882067 |
| 1 3 | 3 1 | 15 | | 0.241978 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.067444 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.064582 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.064317 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.065321 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.083782 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.056791 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.076695 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.076366 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.099695 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.062781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192650
Printed all double excitations greater than 0.053720
*******************************************************************************
--------------------------
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 0.2004398245 5.4542450753
2 0.2734826174 7.4418405772
3 0.2881985962 7.8422827306
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.953938699378639
@@ 3 2 -106.880895906460125
@@ 3 3 -106.866179927648474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1572 %
Double Excitation Contribution (+/-): 0.8926 % / 1.9502 %
||T1||/||T2|| : 5.8461
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 | | 0.910032 |
| 1 3 | 2 1 | 14 | | 0.318078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.035467 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.040263 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.045280 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.038265 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.043534 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.051578 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.038590 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.035426 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.041863 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.035264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.033721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0827 %
Double Excitation Contribution (+/-): 1.0123 % / 1.9050 %
||T1||/||T2|| : 5.7688
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 | | 0.924506 |
| 3 1 | 2 2 | 7 | | 0.321130 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.035987 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.038074 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046985 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.034173 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.037994 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043668 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047477 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.044726 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.039170 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.035296 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197061
Printed all double excitations greater than 0.034160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3966 %
Double Excitation Contribution (+/-): 0.8117 % / 1.7917 %
||T1||/||T2|| : 6.1164
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 | | -0.281888 |
| 1 3 | 2 1 | 14 | | 0.888672 |
| 1 3 | 3 1 | 15 | | 0.258749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.033959 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | -0.032417 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.032613 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.041964 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.035510 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.037927 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.046556 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.037085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032270
*******************************************************************************
--------------------------
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 0.2692762813 7.3273803495
2 0.2708107126 7.3691343481
3 0.3696871836 10.0596999916
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.885102242556655
@@ 4 2 -106.883567811294654
@@ 4 3 -106.784691340231220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3126 %
Double Excitation Contribution : 7.6874 %
||T1||/||T2|| : 3.4653
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 | | 0.641962 |
| 2 3 | 2 1 | 11 | | 0.210967 |
| 3 2 | 1 1 | 5 | | 0.641944 |
| 3 2 | 2 1 | 6 | | 0.210960 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.060424 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.061332 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.072117 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063838 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063840 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.060426 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.061334 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.072119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192159
Printed all double excitations greater than 0.055452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6672 %
Double Excitation Contribution : 7.3328 %
||T1||/||T2|| : 3.5549
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 | | -0.643768 |
| 2 3 | 2 1 | 11 | | -0.209456 |
| 3 2 | 1 1 | 5 | | 0.643824 |
| 3 2 | 2 1 | 6 | | 0.209475 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.059637 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071889 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.064057 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.064052 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.059631 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192528
Printed all double excitations greater than 0.054158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4556 %
Double Excitation Contribution : 7.5444 %
||T1||/||T2|| : 3.5007
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 | | -0.209063 |
| 2 3 | 2 1 | 11 | | 0.642741 |
| 3 2 | 1 1 | 5 | | -0.209046 |
| 3 2 | 2 1 | 6 | | 0.642690 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.069648 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.060410 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.062089 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.065600 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.060414 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.062094 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.065604 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.069653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192308
Printed all double excitations greater than 0.054934
*******************************************************************************
--------------------------
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 0.2676383288 7.2828093935
2 0.2702614911 7.3541892711
3 0.3681371075 10.0175202750
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.886740195102561
@@ 4 2 -106.884117032786747
@@ 4 3 -106.786241416341923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4805 %
Double Excitation Contribution (+/-): 0.7083 % / 1.8112 %
||T1||/||T2|| : 6.2202
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 | | 0.653967 |
| 2 3 | 2 1 | 11 | | 0.227961 |
| 3 2 | 1 1 | 5 | | 0.653977 |
| 3 2 | 2 1 | 6 | | 0.227965 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036314 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032104 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032103 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197464
Printed all double excitations greater than 0.031746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3258 %
Double Excitation Contribution (+/-): 0.7371 % / 1.9372 %
||T1||/||T2|| : 6.0327
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 | | 0.659054 |
| 2 3 | 2 1 | 11 | | 0.216541 |
| 3 2 | 1 1 | 5 | | -0.658992 |
| 3 2 | 2 1 | 6 | | -0.216521 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.037021 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197308
Printed all double excitations greater than 0.032706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3291 %
Double Excitation Contribution (+/-): 0.8039 % / 1.8670 %
||T1||/||T2|| : 6.0366
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 | | -0.226886 |
| 2 3 | 2 1 | 11 | | 0.652992 |
| 3 2 | 1 1 | 5 | | -0.226913 |
| 3 2 | 2 1 | 6 | | 0.653083 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.034746 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.034739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197311
Printed all double excitations greater than 0.032686
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 : -107.1543785238730635
Iter. 1: Coupled cluster CCSD energy : -107.1468674687124718
Iter. 2: Coupled cluster CCSD energy : -107.1490674609054565
Iter. 3: Coupled cluster CCSD energy : -107.1504010836118113
Iter. 4: Coupled cluster CCSD energy : -107.1502981143394635
Iter. 5: Coupled cluster CCSD energy : -107.1502548764553922
Iter. 6: Coupled cluster CCSD energy : -107.1502291155056383
Iter. 7: Coupled cluster CCSD energy : -107.1502178963806244
Iter. 8: Coupled cluster CCSD energy : -107.1502149420611119
Iter. 9: Coupled cluster CCSD energy : -107.1502155309236457
Iter. 10: Coupled cluster CCSD energy : -107.1502156612739896
Iter. 11: Coupled cluster CCSD energy : -107.1502157683685681
Iter. 12: Coupled cluster CCSD energy : -107.1502157666639903
CCSD energy converged to within 0.10D-07 is -107.150215766664
Final 2-norm of the CC vector function: 1.66046647D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9414955533
Total RSTAR energy: -107.1543785239
Total CCSD energy: -107.1502157667
+--------------------------------------------+
! 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 0.2453613009 6.6766206288
2 0.2967855106 8.0759445556
3 0.3160066622 8.5989786994
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.904854465772573
@@ 1 2 -106.853430256110826
@@ 1 3 -106.834209104415137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4812 %
Double Excitation Contribution : 4.5188 %
||T1||/||T2|| : 4.5967
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 | | 0.889450 |
| 1 1 | 2 2 | 14 | | 0.343802 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.061106 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070285 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.049168 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.066667 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050348 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.049168 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.066667 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195429
Printed all double excitations greater than 0.042515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4253 %
Double Excitation Contribution : 4.5747 %
||T1||/||T2|| : 4.5672
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 | | 0.633602 |
| 2 2 | 2 1 | 26 | | 0.257232 |
| 3 3 | 1 1 | 30 | | -0.633602 |
| 3 3 | 2 1 | 31 | | -0.257232 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.056727 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.064852 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.044627 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.042991 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.042991 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.056727 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.064852 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.044627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195372
Printed all double excitations greater than 0.042777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2094 %
Double Excitation Contribution : 4.7906 %
||T1||/||T2|| : 4.4581
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 | | 0.662848 |
| 3 3 | 1 1 | 30 | | 0.662848 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.051689 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.062446 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.046276 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.056770 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.047647 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.047647 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.051689 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.062446 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.046276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.195151
Printed all double excitations greater than 0.043775
--------------------------
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 0.2429088805 6.6098868749
2 0.2867640879 7.8032477735
3 0.2931764895 7.9777380959
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.907306886178006
@@ 1 2 -106.863451678764079
@@ 1 3 -106.857039277210148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3809 %
Double Excitation Contribution (+/-): 0.5000 % / 1.1191 %
||T1||/||T2|| : 7.7950
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 | | 0.891360 |
| 1 1 | 2 2 | 14 | | 0.357279 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.028268 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.035139 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.027801 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.033514 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.027801 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.033514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198374
Printed all double excitations greater than 0.025449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6825 %
Double Excitation Contribution (+/-): 0.5105 % / 0.8070 %
||T1||/||T2|| : 8.6546
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 | | 0.618911 |
| 2 2 | 2 1 | 26 | | 0.293059 |
| 3 3 | 1 1 | 30 | | 0.618911 |
| 3 3 | 2 1 | 31 | | 0.293059 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.025782 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.023502 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.025782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5777 %
Double Excitation Contribution (+/-): 0.3053 % / 1.1170 %
||T1||/||T2|| : 8.3250
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 | | -0.634572 |
| 2 2 | 2 1 | 26 | | -0.276206 |
| 3 3 | 1 1 | 30 | | 0.634572 |
| 3 3 | 2 1 | 31 | | 0.276206 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.027081 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.027835 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.025618 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.025618 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.027081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023852
*******************************************************************************
--------------------------
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 0.2334864422 6.3534892873
2 0.3098675802 8.4319257784
3 0.3205480636 8.7225565151
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.916729324433774
@@ 2 2 -106.840348186488839
@@ 2 3 -106.829667703110587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1763 %
Double Excitation Contribution : 4.8237 %
||T1||/||T2|| : 4.4420
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 | | 0.890961 |
| 1 2 | 2 1 | 12 | | 0.336283 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.048918 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.063436 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.084685 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063238 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.048506 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.050090 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.066262 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.048560 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.052595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4864 %
Double Excitation Contribution : 4.5136 %
||T1||/||T2|| : 4.5995
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 | | 0.891592 |
| 2 1 | 2 2 | 7 | | 0.374835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.043787 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.050091 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.068316 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050483 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.046887 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.065823 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.057911 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069104 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.049803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195434
Printed all double excitations greater than 0.042490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4424 %
Double Excitation Contribution : 4.5576 %
||T1||/||T2|| : 4.5762
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 | | -0.296071 |
| 1 2 | 2 1 | 12 | | 0.866580 |
| 1 2 | 3 1 | 13 | | 0.292348 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.051660 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.046665 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.055058 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.081962 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.062891 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.042731 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.061578 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.048371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195389
Printed all double excitations greater than 0.042697
*******************************************************************************
--------------------------
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 0.2309310384 6.2839532108
2 0.3073158998 8.3624910243
3 0.3158880333 8.5957506409
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.919284728306394
@@ 2 2 -106.842899866825803
@@ 2 3 -106.834327733384839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4370 %
Double Excitation Contribution (+/-): 0.3856 % / 1.1775 %
||T1||/||T2|| : 7.9359
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 | | 0.892688 |
| 1 2 | 2 1 | 12 | | 0.367302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.029763 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.041585 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.031513 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.025412 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.027583 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.033436 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | -0.026403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4812 %
Double Excitation Contribution (+/-): 0.4273 % / 1.0914 %
||T1||/||T2|| : 8.0525
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 | | 0.893785 |
| 2 1 | 2 2 | 7 | | 0.399226 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.026016 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033404 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025048 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.027633 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033164 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.028634 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.034837 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5296 %
Double Excitation Contribution (+/-): 0.3559 % / 1.1145 %
||T1||/||T2|| : 8.1860
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 | | -0.332570 |
| 1 2 | 2 1 | 12 | | 0.856493 |
| 1 2 | 3 1 | 13 | | 0.308459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | -0.025604 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.026821 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.037823 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.030659 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.030796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024252
*******************************************************************************
--------------------------
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 0.2334864422 6.3534892873
2 0.3098675802 8.4319257784
3 0.3205480636 8.7225565151
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.916729324433760
@@ 3 2 -106.840348186488839
@@ 3 3 -106.829667703110587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1763 %
Double Excitation Contribution : 4.8237 %
||T1||/||T2|| : 4.4420
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 | | 0.890961 |
| 1 3 | 2 1 | 14 | | 0.336283 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.050090 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.066262 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.048560 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.048918 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.063436 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.084685 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063238 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.048506 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.052595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4864 %
Double Excitation Contribution : 4.5136 %
||T1||/||T2|| : 4.5995
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 | | 0.891592 |
| 3 1 | 2 2 | 7 | | 0.374835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.046887 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.065823 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.049803 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.043787 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.050091 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.068316 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050483 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.057911 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195434
Printed all double excitations greater than 0.042490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4424 %
Double Excitation Contribution : 4.5576 %
||T1||/||T2|| : 4.5762
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 | | -0.296071 |
| 1 3 | 2 1 | 14 | | 0.866580 |
| 1 3 | 3 1 | 15 | | 0.292348 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.051660 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.042731 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.061578 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.048371 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.046665 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.055058 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.081962 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.062891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195389
Printed all double excitations greater than 0.042697
*******************************************************************************
--------------------------
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 0.2309310384 6.2839532108
2 0.3073158998 8.3624910243
3 0.3158880333 8.5957506409
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.919284728306394
@@ 3 2 -106.842899866825803
@@ 3 3 -106.834327733384839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4370 %
Double Excitation Contribution (+/-): 0.3856 % / 1.1775 %
||T1||/||T2|| : 7.9359
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 | | 0.892688 |
| 1 3 | 2 1 | 14 | | 0.367302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.025412 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.033436 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.029763 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.041585 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.031513 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | -0.026403 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.027583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4812 %
Double Excitation Contribution (+/-): 0.4273 % / 1.0914 %
||T1||/||T2|| : 8.0525
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 | | 0.893785 |
| 3 1 | 2 2 | 7 | | 0.399226 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033164 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025006 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026016 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033404 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025048 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.028634 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.034837 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.027633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5296 %
Double Excitation Contribution (+/-): 0.3559 % / 1.1145 %
||T1||/||T2|| : 8.1860
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 | | -0.332570 |
| 1 3 | 2 1 | 14 | | 0.856493 |
| 1 3 | 3 1 | 15 | | 0.308459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | -0.025604 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.030796 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.026821 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.037823 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.030659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024252
*******************************************************************************
--------------------------
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 0.2967856531 8.0759484333
2 0.2981693362 8.1136003659
3 0.3987005869 10.8491948557
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.853430113607601
@@ 4 2 -106.852046430504757
@@ 4 3 -106.751515179734753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1003 %
Double Excitation Contribution : 4.8997 %
||T1||/||T2|| : 4.4056
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 | | 0.632525 |
| 2 3 | 2 1 | 11 | | 0.256786 |
| 3 2 | 1 1 | 5 | | 0.632525 |
| 3 2 | 2 1 | 6 | | 0.256787 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.059486 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.044310 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.048176 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.048176 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.059486 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.044310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195039
Printed all double excitations greater than 0.044271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3879 %
Double Excitation Contribution : 4.6121 %
||T1||/||T2|| : 4.5477
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 | | -0.633769 |
| 2 3 | 2 1 | 11 | | -0.256498 |
| 3 2 | 1 1 | 5 | | 0.633768 |
| 3 2 | 2 1 | 6 | | 0.256498 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.058671 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.044129 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.047964 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.047964 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.058671 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | -0.044129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195333
Printed all double excitations greater than 0.042952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2033 %
Double Excitation Contribution : 4.7967 %
||T1||/||T2|| : 4.4551
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 | | -0.269071 |
| 2 3 | 2 1 | 11 | | 0.628828 |
| 3 2 | 1 1 | 5 | | -0.269065 |
| 3 2 | 2 1 | 6 | | 0.628814 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.059457 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.048590 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.047162 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.048591 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.047163 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.059459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195144
Printed all double excitations greater than 0.043803
*******************************************************************************
--------------------------
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 0.2931713118 7.9775972037
2 0.2975568033 8.0969324976
3 0.3965142272 10.7897009799
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.857044454903146
@@ 4 2 -106.852658963411571
@@ 4 3 -106.753701539504874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5776 %
Double Excitation Contribution (+/-): 0.3054 % / 1.1171 %
||T1||/||T2|| : 8.3248
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 | | 0.634571 |
| 2 3 | 2 1 | 11 | | 0.276202 |
| 3 2 | 1 1 | 5 | | 0.634571 |
| 3 2 | 2 1 | 6 | | 0.276202 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029278 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.029278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4904 %
Double Excitation Contribution (+/-): 0.3183 % / 1.1913 %
||T1||/||T2|| : 8.0773
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 | | 0.642923 |
| 2 3 | 2 1 | 11 | | 0.262461 |
| 3 2 | 1 1 | 5 | | -0.642926 |
| 3 2 | 2 1 | 6 | | -0.262462 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.030122 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.030122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4793 %
Double Excitation Contribution (+/-): 0.3562 % / 1.1644 %
||T1||/||T2|| : 8.0474
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 | | -0.291908 |
| 2 3 | 2 1 | 11 | | 0.628955 |
| 3 2 | 1 1 | 5 | | -0.291909 |
| 3 2 | 2 1 | 6 | | 0.628957 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.028936 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.028936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024663
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 : -107.1502157666639903
Iter. 1: Coupled cluster CC3 energy : -107.1541431133018420
Iter. 2: Coupled cluster CC3 energy : -107.1536375103269307
Iter. 3: Coupled cluster CC3 energy : -107.1537538463249604
Iter. 4: Coupled cluster CC3 energy : -107.1537966651769977
Iter. 5: Coupled cluster CC3 energy : -107.1538069566651359
Iter. 6: Coupled cluster CC3 energy : -107.1538062619328286
Iter. 7: Coupled cluster CC3 energy : -107.1538060512008173
Iter. 8: Coupled cluster CC3 energy : -107.1538060587286054
CC3 energy converged to within 0.10D-07 is -107.153806058729
Final 2-norm of the CC vector function: 7.21461032D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9414955533
Total RSTAR energy: -107.1502157667
Total CC3 energy: -107.1538060587
+--------------------------------------------+
! 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= 0.316007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2417916033 6.5794842164
2 0.2976059140 8.0982688694
3 0.3131622391 8.5215780085
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.912014455417278
@@ 1 2 -106.856200144716070
@@ 1 3 -106.840643819616005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7795 %
Double Excitation Contribution : 9.2205 %
||T1||/||T2|| : 3.1377
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 | | 0.870045 |
| 1 1 | 2 2 | 14 | | 0.324531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.096019 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070883 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.077746 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.090704 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.103103 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.077746 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.090704 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.103103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.190557
Printed all double excitations greater than 0.060731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4141 %
Double Excitation Contribution : 7.5859 %
||T1||/||T2|| : 3.4903
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 | | 0.622023 |
| 2 2 | 2 1 | 26 | | 0.256527 |
| 3 3 | 1 1 | 30 | | -0.622023 |
| 3 3 | 2 1 | 31 | | -0.256527 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.083897 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083968 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.062086 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062086 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.083897 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.083968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192265
Printed all double excitations greater than 0.055085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5784 %
Double Excitation Contribution : 9.4216 %
||T1||/||T2|| : 3.1006
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 | | 0.647809 |
| 3 3 | 1 1 | 30 | | 0.647809 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081975 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083862 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.107129 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.073595 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.070636 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.073595 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.070636 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.081975 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.083862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.190345
Printed all double excitations greater than 0.061389
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= 0.313162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241807 6.579896
2 0.297608 8.098336
3 0.313176 8.521941
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.840630494621905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7927 %
Double Excitation Contribution : 9.2073 %
||T1||/||T2|| : 3.1402
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 | | 0.870116 |
| 1 1 | 2 2 | 14 | | 0.324539 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.095936 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070874 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.077647 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.090614 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.103036 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.077647 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.090614 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.103036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.190570
Printed all double excitations greater than 0.060687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4208 %
Double Excitation Contribution : 7.5792 %
||T1||/||T2|| : 3.4920
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 | | 0.622071 |
| 2 2 | 2 1 | 26 | | 0.256480 |
| 3 3 | 1 1 | 30 | | -0.622071 |
| 3 3 | 2 1 | 31 | | -0.256480 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.083839 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083936 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.062052 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062052 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.083839 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.083936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192271
Printed all double excitations greater than 0.055061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5910 %
Double Excitation Contribution : 9.4090 %
||T1||/||T2|| : 3.1029
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 | | 0.647855 |
| 3 3 | 1 1 | 30 | | 0.647855 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081912 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083820 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.107011 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.073530 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.070594 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.073530 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.070594 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.081912 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.083820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.190359
Printed all double excitations greater than 0.061348
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= 0.297608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241880 6.581897
2 0.297624 8.098773
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.856181622796583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8648 %
Double Excitation Contribution : 9.1352 %
||T1||/||T2|| : 3.1538
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 | | 0.870454 |
| 1 1 | 2 2 | 14 | | 0.324707 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.095530 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070932 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.077037 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.090055 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.102636 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.077037 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.090055 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.102636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.190646
Printed all double excitations greater than 0.060449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4562 %
Double Excitation Contribution : 7.5438 %
||T1||/||T2|| : 3.5009
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 | | 0.622230 |
| 2 2 | 2 1 | 26 | | 0.256441 |
| 3 3 | 1 1 | 30 | | -0.622230 |
| 3 3 | 2 1 | 31 | | -0.256441 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.083547 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083771 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061869 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061869 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.083547 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.083771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192308
Printed all double excitations greater than 0.054932
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242134 6.588794
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242134 6.588792
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.911672416465365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1049 %
Double Excitation Contribution : 8.8951 %
||T1||/||T2|| : 3.2003
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 | | 0.871423 |
| 1 1 | 2 2 | 14 | | 0.325715 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.094116 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.071052 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.075019 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.088191 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.101280 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.075019 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.088191 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.101280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.190898
Printed all double excitations greater than 0.059649
--------------------------
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= 0.293176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2401561595 6.5349815264
2 0.2894524194 7.8764009947
3 0.2949855535 8.0269652323
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.913649899235111
@@ 1 2 -106.864353639333359
@@ 1 3 -106.858820505243344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2747 %
Double Excitation Contribution (+/-): 1.3974 % / 2.3279 %
||T1||/||T2|| : 5.0836
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 | | 0.887515 |
| 1 1 | 2 2 | 14 | | 0.341680 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.044892 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.039101 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.042434 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.045694 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.046373 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.052281 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.039101 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.042434 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.045694 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.046373 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.052281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196239
Printed all double excitations greater than 0.038602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6185 %
Double Excitation Contribution (+/-): 1.1193 % / 1.2622 %
||T1||/||T2|| : 6.4023
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 | | 0.617635 |
| 2 2 | 2 1 | 26 | | 0.290607 |
| 3 3 | 1 1 | 30 | | 0.617635 |
| 3 3 | 2 1 | 31 | | 0.290607 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034663 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.045278 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.034874 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.031679 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.034874 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.031679 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4390 %
Double Excitation Contribution (+/-): 0.5722 % / 1.9888 %
||T1||/||T2|| : 6.1682
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 | | -0.630917 |
| 2 2 | 2 1 | 26 | | -0.274895 |
| 3 3 | 1 1 | 30 | | 0.630917 |
| 3 3 | 2 1 | 31 | | 0.274895 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.036344 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.049580 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038167 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.036152 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038167 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.036152 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.036344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197422
Printed all double excitations greater than 0.032006
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= 0.294986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240142 6.534597
2 0.289465 7.876748
3 0.294999 8.027319
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.858807495346099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2707 %
Double Excitation Contribution (+/-): 1.3991 % / 2.3302 %
||T1||/||T2|| : 5.0808
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 | | 0.887501 |
| 1 1 | 2 2 | 14 | | 0.341677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.044919 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.039136 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.042467 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.045726 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.046395 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.052303 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.039136 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.042467 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.045726 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.046395 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.052303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196235
Printed all double excitations greater than 0.038623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6184 %
Double Excitation Contribution (+/-): 1.1193 % / 1.2622 %
||T1||/||T2|| : 6.4023
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 | | 0.617637 |
| 2 2 | 2 1 | 26 | | 0.290608 |
| 3 3 | 1 1 | 30 | | 0.617637 |
| 3 3 | 2 1 | 31 | | 0.290608 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034663 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.045278 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.034874 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.031679 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.034874 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.031679 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4390 %
Double Excitation Contribution (+/-): 0.5722 % / 1.9888 %
||T1||/||T2|| : 6.1682
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 | | -0.630917 |
| 2 2 | 2 1 | 26 | | -0.274895 |
| 3 3 | 1 1 | 30 | | 0.630917 |
| 3 3 | 2 1 | 31 | | 0.274895 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.036344 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.049580 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038167 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.036152 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038167 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.036152 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.036344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197422
Printed all double excitations greater than 0.032006
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= 0.289465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240183 6.535700
2 0.289455 7.876470
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.864351093588155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2823 %
Double Excitation Contribution (+/-): 1.3944 % / 2.3233 %
||T1||/||T2|| : 5.0890
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 | | 0.887569 |
| 1 1 | 2 2 | 14 | | 0.341665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.044833 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.039034 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.042379 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.045632 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.046330 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.052235 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.039034 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.042379 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.045632 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.046330 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.052235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196247
Printed all double excitations greater than 0.038563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6216 %
Double Excitation Contribution (+/-): 1.1176 % / 1.2608 %
||T1||/||T2|| : 6.4067
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 | | 0.617653 |
| 2 2 | 2 1 | 26 | | 0.290596 |
| 3 3 | 1 1 | 30 | | 0.617653 |
| 3 3 | 2 1 | 31 | | 0.290596 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034639 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.045218 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.034839 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.031658 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.034839 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.031658 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.030844
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240367 6.540728
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240369 6.540780
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 -106.913436807009347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3870 %
Double Excitation Contribution (+/-): 1.3457 % / 2.2672 %
||T1||/||T2|| : 5.1651
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 | | 0.887845 |
| 1 1 | 2 2 | 14 | | 0.342328 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.044229 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.038121 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.041431 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.044784 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.045661 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051598 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.038121 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.041431 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.044784 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.045661 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196354
Printed all double excitations greater than 0.038016
*******************************************************************************
--------------------------
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= 0.320548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2323414518 6.3223325124
2 0.3088065576 8.4030538847
3 0.3222214421 8.7680914616
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.921464606945364
@@ 2 2 -106.844999501156465
@@ 2 3 -106.831584616629414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0568 %
Double Excitation Contribution : 8.9432 %
||T1||/||T2|| : 3.1909
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 | | 0.872009 |
| 1 2 | 2 1 | 12 | | 0.324274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.080689 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.097220 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.114758 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.062226 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.073943 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.078479 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.087165 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.098315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.190847
Printed all double excitations greater than 0.059810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5416 %
Double Excitation Contribution : 8.4584 %
||T1||/||T2|| : 3.2898
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 | | 0.871956 |
| 2 1 | 2 2 | 7 | | 0.369924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.077314 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.085776 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.100044 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.073116 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.083305 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097908 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.086861 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191355
Printed all double excitations greater than 0.058167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0185 %
Double Excitation Contribution : 7.9815 %
||T1||/||T2|| : 3.3954
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 | | -0.284126 |
| 1 2 | 2 1 | 12 | | 0.853223 |
| 1 2 | 3 1 | 13 | | 0.284025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.065365 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.074732 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.083700 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.107590 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.062447 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.065873 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.072891 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.087790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191853
Printed all double excitations greater than 0.056503
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= 0.322221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232336 6.322188
2 0.308798 8.402826
3 0.322216 8.767944
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.831590053400646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0505 %
Double Excitation Contribution : 8.9495 %
||T1||/||T2|| : 3.1896
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 | | 0.871976 |
| 1 2 | 2 1 | 12 | | 0.324260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.080736 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.097264 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.114791 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.062230 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.073992 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.078517 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.087209 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.098349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.190841
Printed all double excitations greater than 0.059831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5359 %
Double Excitation Contribution : 8.4641 %
||T1||/||T2|| : 3.2886
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 | | 0.871928 |
| 2 1 | 2 2 | 7 | | 0.369907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.077358 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.085818 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.100073 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.073163 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.083349 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097942 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.086891 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191349
Printed all double excitations greater than 0.058186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0136 %
Double Excitation Contribution : 7.9864 %
||T1||/||T2|| : 3.3943
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 | | -0.284118 |
| 1 2 | 2 1 | 12 | | 0.853201 |
| 1 2 | 3 1 | 13 | | 0.284008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.065393 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.074767 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.083737 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.107612 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.062444 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.065915 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.072928 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.087819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191847
Printed all double excitations greater than 0.056520
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= 0.308798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232374 6.323220
2 0.308831 8.403706
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.844975542850165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1002 %
Double Excitation Contribution : 8.8998 %
||T1||/||T2|| : 3.1994
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 | | 0.872227 |
| 1 2 | 2 1 | 12 | | 0.324341 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.080371 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.096922 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.114531 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.062258 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.073565 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.078206 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.086816 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.098067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.190893
Printed all double excitations greater than 0.059665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5824 %
Double Excitation Contribution : 8.4176 %
||T1||/||T2|| : 3.2985
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 | | 0.872184 |
| 2 1 | 2 2 | 7 | | 0.369931 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.076974 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.085450 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099803 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.072754 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.082972 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097670 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.086607 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191397
Printed all double excitations greater than 0.058026
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232587 6.329011
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232587 6.329005
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.921219401239483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3621 %
Double Excitation Contribution : 8.6379 %
||T1||/||T2|| : 3.2522
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 | | 0.873460 |
| 1 2 | 2 1 | 12 | | 0.324961 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.078463 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.095129 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.113160 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.062406 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.071214 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.076579 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.084633 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.096481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.191167
Printed all double excitations greater than 0.058781
*******************************************************************************
--------------------------
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= 0.315888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2307967618 6.2802993591
2 0.3070062553 8.3540651676
3 0.3180663565 8.6550258305
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.923009296952984
@@ 2 2 -106.846799803438159
@@ 2 3 -106.835739702244808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8286 %
Double Excitation Contribution (+/-): 0.9085 % / 2.2629 %
||T1||/||T2|| : 5.5256
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 | | 0.888970 |
| 1 2 | 2 1 | 12 | | 0.354390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.039372 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.047604 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.057469 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.037762 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.039705 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.040280 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044523 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.044295 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.050110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196803
Printed all double excitations greater than 0.035617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8921 %
Double Excitation Contribution (+/-): 0.9955 % / 2.1124 %
||T1||/||T2|| : 5.5835
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 | | 0.887437 |
| 2 1 | 2 2 | 7 | | 0.395772 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.041470 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041804 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049829 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.037074 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.039485 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.042268 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.044108 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049759 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.043902 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.035720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196868
Printed all double excitations greater than 0.035259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2308 %
Double Excitation Contribution (+/-): 0.7668 % / 2.0024 %
||T1||/||T2|| : 5.9255
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 | | -0.315553 |
| 1 2 | 2 1 | 12 | | 0.856767 |
| 1 2 | 3 1 | 13 | | 0.302222 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.034919 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.041308 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.050765 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.036404 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036735 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.044351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197211
Printed all double excitations greater than 0.033282
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= 0.318066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230784 6.279962
2 0.306998 8.353836
3 0.318083 8.655481
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.835722979731599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8252 %
Double Excitation Contribution (+/-): 0.9094 % / 2.2654 %
||T1||/||T2|| : 5.5225
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 | | 0.888972 |
| 1 2 | 2 1 | 12 | | 0.354335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.039412 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.047633 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.057489 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.037801 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.039728 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.040311 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044560 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.044311 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.050135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8890 %
Double Excitation Contribution (+/-): 0.9966 % / 2.1144 %
||T1||/||T2|| : 5.5807
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 | | 0.887418 |
| 2 1 | 2 2 | 7 | | 0.395770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.041505 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041828 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049853 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.037106 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.039513 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.042298 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.044130 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049779 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.043924 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.035727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196864
Printed all double excitations greater than 0.035276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2307 %
Double Excitation Contribution (+/-): 0.7669 % / 2.0024 %
||T1||/||T2|| : 5.9254
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 | | -0.315513 |
| 1 2 | 2 1 | 12 | | 0.856782 |
| 1 2 | 3 1 | 13 | | 0.302215 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.034917 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.041308 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.050764 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.036403 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036736 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.044350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197211
Printed all double excitations greater than 0.033282
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= 0.306998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230811 6.280696
2 0.307022 8.354501
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 -106.846783792260695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8423 %
Double Excitation Contribution (+/-): 0.9035 % / 2.2543 %
||T1||/||T2|| : 5.5379
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 | | 0.889043 |
| 1 2 | 2 1 | 12 | | 0.354380 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.039249 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.047480 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.057377 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.037616 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.039591 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.040128 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044389 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.044181 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.050011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196817
Printed all double excitations greater than 0.035540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9052 %
Double Excitation Contribution (+/-): 0.9906 % / 2.1042 %
||T1||/||T2|| : 5.5957
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 | | 0.887516 |
| 2 1 | 2 2 | 7 | | 0.395759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.041347 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041705 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049738 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.036931 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.039342 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.042135 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.044009 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049659 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.043797 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.035728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035184
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230970 6.285015
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230971 6.285051
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.922834661924867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9525 %
Double Excitation Contribution (+/-): 0.8644 % / 2.1831 %
||T1||/||T2|| : 5.6404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.889320 |
| 1 2 | 2 1 | 12 | | 0.355149 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.038198 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.046474 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.056622 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.036426 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.038716 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038894 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.043277 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.043292 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.049181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034914
*******************************************************************************
--------------------------
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= 0.320548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2323414518 6.3223325124
2 0.3088065576 8.4030538847
3 0.3222214421 8.7680914616
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.921464606945364
@@ 3 2 -106.844999501156465
@@ 3 3 -106.831584616629414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0568 %
Double Excitation Contribution : 8.9432 %
||T1||/||T2|| : 3.1909
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 | | 0.872009 |
| 1 3 | 2 1 | 14 | | 0.324274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.073943 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.087165 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.098315 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.080689 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.097220 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.114758 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.062226 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.078479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.190847
Printed all double excitations greater than 0.059810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5416 %
Double Excitation Contribution : 8.4584 %
||T1||/||T2|| : 3.2898
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 | | 0.871956 |
| 3 1 | 2 2 | 7 | | 0.369924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.073116 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.083305 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097908 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.077314 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.085776 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.100044 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.086861 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191355
Printed all double excitations greater than 0.058167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0185 %
Double Excitation Contribution : 7.9815 %
||T1||/||T2|| : 3.3954
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 | | -0.284126 |
| 1 3 | 2 1 | 14 | | 0.853223 |
| 1 3 | 3 1 | 15 | | 0.284025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.065365 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.065873 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.072891 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.087790 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.074732 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.083700 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.107590 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.062447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191853
Printed all double excitations greater than 0.056503
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= 0.322221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232336 6.322188
2 0.308798 8.402826
3 0.322216 8.767944
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.831590053400646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0505 %
Double Excitation Contribution : 8.9495 %
||T1||/||T2|| : 3.1896
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 | | 0.871976 |
| 1 3 | 2 1 | 14 | | 0.324260 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.073992 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.087209 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.098349 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.080736 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.097264 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.114791 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.062230 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.078517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.190841
Printed all double excitations greater than 0.059831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5359 %
Double Excitation Contribution : 8.4641 %
||T1||/||T2|| : 3.2886
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 | | 0.871928 |
| 3 1 | 2 2 | 7 | | 0.369907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.073163 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.083349 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097942 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.077358 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.085818 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.100073 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.086891 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191349
Printed all double excitations greater than 0.058186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0136 %
Double Excitation Contribution : 7.9864 %
||T1||/||T2|| : 3.3943
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 | | -0.284118 |
| 1 3 | 2 1 | 14 | | 0.853201 |
| 1 3 | 3 1 | 15 | | 0.284008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.065393 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.065915 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.072928 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.087819 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.074767 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.083737 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.107612 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.062444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191847
Printed all double excitations greater than 0.056520
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= 0.308798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232374 6.323220
2 0.308831 8.403706
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.844975542850165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1002 %
Double Excitation Contribution : 8.8998 %
||T1||/||T2|| : 3.1994
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 | | 0.872227 |
| 1 3 | 2 1 | 14 | | 0.324341 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.073565 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.086816 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.098067 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.080371 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.096922 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.114531 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.062258 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.078206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.190893
Printed all double excitations greater than 0.059665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5824 %
Double Excitation Contribution : 8.4176 %
||T1||/||T2|| : 3.2985
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 | | 0.872184 |
| 3 1 | 2 2 | 7 | | 0.369931 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.072754 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.082972 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097670 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.076974 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.085450 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099803 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.086607 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191397
Printed all double excitations greater than 0.058026
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232587 6.329011
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232587 6.329005
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.921219401239483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3621 %
Double Excitation Contribution : 8.6379 %
||T1||/||T2|| : 3.2522
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 | | 0.873460 |
| 1 3 | 2 1 | 14 | | 0.324961 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.071214 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.084633 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.096481 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.078463 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.095129 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.113160 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.062406 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.076579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.191167
Printed all double excitations greater than 0.058781
*******************************************************************************
--------------------------
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= 0.315888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2307967618 6.2802993591
2 0.3070062553 8.3540651676
3 0.3180663565 8.6550258305
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.923009296952984
@@ 3 2 -106.846799803438159
@@ 3 3 -106.835739702244808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8286 %
Double Excitation Contribution (+/-): 0.9085 % / 2.2629 %
||T1||/||T2|| : 5.5256
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 | | 0.888970 |
| 1 3 | 2 1 | 14 | | 0.354390 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.037762 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044523 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.050110 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.039372 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.047604 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.057469 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.039705 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.044295 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.040280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196803
Printed all double excitations greater than 0.035617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8921 %
Double Excitation Contribution (+/-): 0.9955 % / 2.1124 %
||T1||/||T2|| : 5.5835
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 | | 0.887437 |
| 3 1 | 2 2 | 7 | | 0.395772 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.037074 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.042268 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049759 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.041470 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041804 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049829 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.043902 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.035720 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.039485 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.044108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196868
Printed all double excitations greater than 0.035259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2308 %
Double Excitation Contribution (+/-): 0.7668 % / 2.0024 %
||T1||/||T2|| : 5.9255
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 | | -0.315553 |
| 1 3 | 2 1 | 14 | | 0.856767 |
| 1 3 | 3 1 | 15 | | 0.302222 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.036404 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.044351 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.034919 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.041308 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.050765 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197211
Printed all double excitations greater than 0.033282
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= 0.318066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230784 6.279962
2 0.306998 8.353836
3 0.318083 8.655481
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.835722979731585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8252 %
Double Excitation Contribution (+/-): 0.9094 % / 2.2654 %
||T1||/||T2|| : 5.5225
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 | | 0.888972 |
| 1 3 | 2 1 | 14 | | 0.354335 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.037801 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044560 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.050135 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.039412 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.047633 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.057489 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.039728 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.044311 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.040311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8890 %
Double Excitation Contribution (+/-): 0.9966 % / 2.1144 %
||T1||/||T2|| : 5.5807
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 | | 0.887418 |
| 3 1 | 2 2 | 7 | | 0.395770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.037106 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.042298 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049779 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.041505 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041828 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049853 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.043924 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.035727 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.039513 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.044130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196864
Printed all double excitations greater than 0.035276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2307 %
Double Excitation Contribution (+/-): 0.7669 % / 2.0024 %
||T1||/||T2|| : 5.9254
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 | | -0.315513 |
| 1 3 | 2 1 | 14 | | 0.856782 |
| 1 3 | 3 1 | 15 | | 0.302215 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.036403 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.044350 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.034917 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.041308 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.050764 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197211
Printed all double excitations greater than 0.033282
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= 0.306998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230811 6.280696
2 0.307022 8.354501
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 -106.846783792260695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8423 %
Double Excitation Contribution (+/-): 0.9035 % / 2.2543 %
||T1||/||T2|| : 5.5379
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 | | 0.889043 |
| 1 3 | 2 1 | 14 | | 0.354380 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.037616 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044389 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.050011 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.039249 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.047480 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.057377 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.039591 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.044181 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.040128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196817
Printed all double excitations greater than 0.035540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9052 %
Double Excitation Contribution (+/-): 0.9906 % / 2.1042 %
||T1||/||T2|| : 5.5957
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 | | 0.887516 |
| 3 1 | 2 2 | 7 | | 0.395759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.036931 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.042135 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049659 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.041347 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041705 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049738 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.043797 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.035728 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.039342 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.044009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035184
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230970 6.285015
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230971 6.285051
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.922834661924867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9525 %
Double Excitation Contribution (+/-): 0.8644 % / 2.1831 %
||T1||/||T2|| : 5.6404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.889320 |
| 1 3 | 2 1 | 14 | | 0.355149 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.036426 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.043277 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.049181 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.038198 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.046474 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.056622 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.038716 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.043292 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034914
*******************************************************************************
--------------------------
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= 0.398701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2974888577 8.0950836056
2 0.2990714204 8.1381473275
3 0.3988861280 10.8542436842
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.856317201007215
@@ 4 2 -106.854734638298282
@@ 4 3 -106.754919930757836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4941 %
Double Excitation Contribution : 8.5059 %
||T1||/||T2|| : 3.2797
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 | | 0.618980 |
| 2 3 | 2 1 | 11 | | 0.255109 |
| 3 2 | 1 1 | 5 | | 0.618979 |
| 3 2 | 2 1 | 6 | | 0.255109 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.065243 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.078873 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.059897 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068685 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.059897 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.068685 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.065243 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.078873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191305
Printed all double excitations greater than 0.058330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7291 %
Double Excitation Contribution : 8.2709 %
||T1||/||T2|| : 3.3303
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 | | -0.620536 |
| 2 3 | 2 1 | 11 | | -0.253821 |
| 3 2 | 1 1 | 5 | | 0.620536 |
| 3 2 | 2 1 | 6 | | 0.253821 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.064186 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.078361 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.060024 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068810 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060024 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068810 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.064186 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191551
Printed all double excitations greater than 0.057518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6173 %
Double Excitation Contribution : 8.3827 %
||T1||/||T2|| : 3.3059
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 | | -0.263369 |
| 2 3 | 2 1 | 11 | | 0.617060 |
| 3 2 | 1 1 | 5 | | -0.263365 |
| 3 2 | 2 1 | 6 | | 0.617050 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.077379 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.062917 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.067507 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.066350 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.062918 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.067508 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.066351 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.077380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191434
Printed all double excitations greater than 0.057906
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= 0.398886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297489 8.095076
2 0.299071 8.138141
3 0.398886 10.854240
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.754920061597744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4941 %
Double Excitation Contribution : 8.5059 %
||T1||/||T2|| : 3.2797
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 | | 0.618979 |
| 2 3 | 2 1 | 11 | | 0.255109 |
| 3 2 | 1 1 | 5 | | 0.618979 |
| 3 2 | 2 1 | 6 | | 0.255109 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.065243 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.078873 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.059897 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068685 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.059897 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.068685 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.065243 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.078873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191305
Printed all double excitations greater than 0.058330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7291 %
Double Excitation Contribution : 8.2709 %
||T1||/||T2|| : 3.3303
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 | | -0.620536 |
| 2 3 | 2 1 | 11 | | -0.253821 |
| 3 2 | 1 1 | 5 | | 0.620536 |
| 3 2 | 2 1 | 6 | | 0.253821 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.064186 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.078361 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.060024 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068810 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060024 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068810 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.064186 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191551
Printed all double excitations greater than 0.057518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6173 %
Double Excitation Contribution : 8.3827 %
||T1||/||T2|| : 3.3059
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 | | -0.263370 |
| 2 3 | 2 1 | 11 | | 0.617060 |
| 3 2 | 1 1 | 5 | | -0.263366 |
| 3 2 | 2 1 | 6 | | 0.617050 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.077379 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.062917 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.067507 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.066350 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.062918 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.067508 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.066351 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.077380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191434
Printed all double excitations greater than 0.057906
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= 0.299071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297625 8.098797
2 0.299192 8.141425
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= 0.299192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297625 8.098795
2 0.299192 8.141423
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.854614271118393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7757 %
Double Excitation Contribution : 8.2243 %
||T1||/||T2|| : 3.3405
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 | | 0.620028 |
| 2 3 | 2 1 | 11 | | 0.255283 |
| 3 2 | 1 1 | 5 | | 0.620028 |
| 3 2 | 2 1 | 6 | | 0.255283 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.063708 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077731 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.058159 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067428 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.058159 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.067428 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.063708 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191599
Printed all double excitations greater than 0.057356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0203 %
Double Excitation Contribution : 7.9797 %
||T1||/||T2|| : 3.3959
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 | | -0.621579 |
| 2 3 | 2 1 | 11 | | -0.254065 |
| 3 2 | 1 1 | 5 | | 0.621579 |
| 3 2 | 2 1 | 6 | | 0.254065 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.062589 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077210 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.058246 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067527 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.058246 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.067527 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.062589 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.191854
Printed all double excitations greater than 0.056497
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297627 8.098832
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.856179455467824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7757 %
Double Excitation Contribution : 8.2243 %
||T1||/||T2|| : 3.3405
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 | | 0.620028 |
| 2 3 | 2 1 | 11 | | 0.255283 |
| 3 2 | 1 1 | 5 | | 0.620028 |
| 3 2 | 2 1 | 6 | | 0.255283 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.063708 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077731 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.058159 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067428 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.058159 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.067428 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.063708 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191599
Printed all double excitations greater than 0.057356
*******************************************************************************
--------------------------
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= 0.396514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2949144341 8.0250299750
2 0.2986599257 8.1269499867
3 0.3972003088 10.8083702121
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.858891624641970
@@ 4 2 -106.855146133017016
@@ 4 3 -106.756605749890525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3304 %
Double Excitation Contribution (+/-): 0.5983 % / 2.0713 %
||T1||/||T2|| : 6.0381
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 | | 0.630640 |
| 2 3 | 2 1 | 11 | | 0.274623 |
| 3 2 | 1 1 | 5 | | 0.630640 |
| 3 2 | 2 1 | 6 | | 0.274623 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039695 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.034168 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034168 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197312
Printed all double excitations greater than 0.032678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2034 %
Double Excitation Contribution (+/-): 0.6324 % / 2.1641 %
||T1||/||T2|| : 5.8956
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 | | 0.637925 |
| 2 3 | 2 1 | 11 | | 0.262698 |
| 3 2 | 1 1 | 5 | | -0.637925 |
| 3 2 | 2 1 | 6 | | -0.262698 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033603 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040650 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034708 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034708 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.033603 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197184
Printed all double excitations greater than 0.033446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0716 %
Double Excitation Contribution (+/-): 0.7961 % / 2.1324 %
||T1||/||T2|| : 5.7574
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 | | -0.284765 |
| 2 3 | 2 1 | 11 | | 0.626790 |
| 3 2 | 1 1 | 5 | | -0.284765 |
| 3 2 | 2 1 | 6 | | 0.626792 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.038552 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.035579 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.035579 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.038552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197050
Printed all double excitations greater than 0.034225
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= 0.397200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294920 8.025177
2 0.298665 8.127096
3 0.397206 10.808520
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.756600252975716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3304 %
Double Excitation Contribution (+/-): 0.5983 % / 2.0713 %
||T1||/||T2|| : 6.0381
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 | | 0.630637 |
| 2 3 | 2 1 | 11 | | 0.274628 |
| 3 2 | 1 1 | 5 | | 0.630637 |
| 3 2 | 2 1 | 6 | | 0.274628 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039695 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.034168 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034168 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197312
Printed all double excitations greater than 0.032678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2034 %
Double Excitation Contribution (+/-): 0.6324 % / 2.1641 %
||T1||/||T2|| : 5.8956
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 | | 0.637925 |
| 2 3 | 2 1 | 11 | | 0.262698 |
| 3 2 | 1 1 | 5 | | -0.637925 |
| 3 2 | 2 1 | 6 | | -0.262698 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033603 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040650 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034708 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034708 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.033603 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197184
Printed all double excitations greater than 0.033446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0715 %
Double Excitation Contribution (+/-): 0.7961 % / 2.1324 %
||T1||/||T2|| : 5.7574
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 | | -0.284771 |
| 2 3 | 2 1 | 11 | | 0.626787 |
| 3 2 | 1 1 | 5 | | -0.284772 |
| 3 2 | 2 1 | 6 | | 0.626789 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.038552 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.035579 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.035579 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.038552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197050
Printed all double excitations greater than 0.034225
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= 0.298665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294971 8.026563
2 0.298766 8.129846
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= 0.298766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294971 8.026583
2 0.298767 8.129866
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.855038986210758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4332 %
Double Excitation Contribution (+/-): 0.5736 % / 1.9931 %
||T1||/||T2|| : 6.1611
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 | | 0.631027 |
| 2 3 | 2 1 | 11 | | 0.274641 |
| 3 2 | 1 1 | 5 | | 0.631027 |
| 3 2 | 2 1 | 6 | | 0.274641 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039079 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033497 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033497 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.032042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3083 %
Double Excitation Contribution (+/-): 0.6058 % / 2.0859 %
||T1||/||T2|| : 6.0126
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 | | 0.638381 |
| 2 3 | 2 1 | 11 | | 0.262573 |
| 3 2 | 1 1 | 5 | | -0.638381 |
| 3 2 | 2 1 | 6 | | -0.262573 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040030 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034045 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034045 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032813
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294992 8.027146
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.858813860571573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4373 %
Double Excitation Contribution (+/-): 0.5726 % / 1.9901 %
||T1||/||T2|| : 6.1661
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 | | 0.631017 |
| 2 3 | 2 1 | 11 | | 0.274689 |
| 3 2 | 1 1 | 5 | | 0.631017 |
| 3 2 | 2 1 | 6 | | 0.274689 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039057 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033472 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033472 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197421
Printed all double excitations greater than 0.032017
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9414955533
Total MP2 energy: -107.1502797687
Total CC2 energy: -107.1543785239
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2050002 | 5.57834 | 44992.338 | 92.11 |
| ^1A1 | 2 | 0.2692754 | 7.32736 | 59099.118 | 93.04 |
| ^1A1 | 3 | 0.2767711 | 7.53133 | 60744.237 | 91.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2039697 | 5.55030 | 44766.168 | 96.80 |
| ^3A1 | 2 | 0.2632186 | 7.16254 | 57769.803 | 97.65 |
| ^3A1 | 3 | 0.2676381 | 7.28280 | 58739.773 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2008991 | 5.46674 | 44092.262 | 92.05 |
| ^1B1 | 2 | 0.2746622 | 7.47394 | 60281.394 | 92.36 |
| ^1B1 | 3 | 0.2917653 | 7.93934 | 64035.073 | 92.79 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2004398 | 5.45425 | 43991.456 | 97.16 |
| ^3B1 | 2 | 0.2734826 | 7.44184 | 60022.496 | 97.08 |
| ^3B1 | 3 | 0.2881986 | 7.84228 | 63252.280 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2008991 | 5.46674 | 44092.262 | 92.05 |
| ^1B2 | 2 | 0.2746622 | 7.47394 | 60281.394 | 92.36 |
| ^1B2 | 3 | 0.2917653 | 7.93934 | 64035.073 | 92.79 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2004398 | 5.45425 | 43991.456 | 97.16 |
| ^3B2 | 2 | 0.2734826 | 7.44184 | 60022.496 | 97.08 |
| ^3B2 | 3 | 0.2881986 | 7.84228 | 63252.280 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2692763 | 7.32738 | 59099.312 | 92.31 |
| ^1A2 | 2 | 0.2708107 | 7.36913 | 59436.081 | 92.67 |
| ^1A2 | 3 | 0.3696872 | 10.05970 | 81136.958 | 92.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2676383 | 7.28281 | 58739.823 | 97.48 |
| ^3A2 | 2 | 0.2702615 | 7.35419 | 59315.541 | 97.33 |
| ^3A2 | 3 | 0.3681371 | 10.01752 | 80796.755 | 97.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9493783482
2 ^1A1 -106.8851031283
3 ^1A1 -106.8776074114
1 ^3A1 -106.9504088514
2 ^3A1 -106.8911599314
3 ^3A1 -106.8867404246
1 ^1B1 -106.9534793941
2 ^1B1 -106.8797162805
3 ^1B1 -106.8626132613
1 ^3B1 -106.9539386994
2 ^3B1 -106.8808959065
3 ^3B1 -106.8661799276
1 ^1B2 -106.9534793941
2 ^1B2 -106.8797162805
3 ^1B2 -106.8626132613
1 ^3B2 -106.9539386994
2 ^3B2 -106.8808959065
3 ^3B2 -106.8661799276
1 ^1A2 -106.8851022426
2 ^1A2 -106.8835678113
3 ^1A2 -106.7846913402
1 ^3A2 -106.8867401951
2 ^3A2 -106.8841170328
3 ^3A2 -106.7862414163
Total SCF energy: -106.9414955533
Total RSTAR energy: -107.1543785239
Total CCSD energy: -107.1502157667
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2453613 | 6.67662 | 53850.581 | 95.48 |
| ^1A1 | 2 | 0.2967855 | 8.07594 | 65136.890 | 95.43 |
| ^1A1 | 3 | 0.3160067 | 8.59898 | 69355.445 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2429089 | 6.60989 | 53312.337 | 98.38 |
| ^3A1 | 2 | 0.2867641 | 7.80325 | 62937.442 | 98.68 |
| ^3A1 | 3 | 0.2931765 | 7.97774 | 64344.801 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2334864 | 6.35349 | 51244.350 | 95.18 |
| ^1B1 | 2 | 0.3098676 | 8.43193 | 68008.072 | 95.49 |
| ^1B1 | 3 | 0.3205481 | 8.72256 | 70352.167 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2309310 | 6.28395 | 50683.504 | 98.44 |
| ^3B1 | 2 | 0.3073159 | 8.36249 | 67448.043 | 98.48 |
| ^3B1 | 3 | 0.3158880 | 8.59575 | 69329.409 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2334864 | 6.35349 | 51244.350 | 95.18 |
| ^1B2 | 2 | 0.3098676 | 8.43193 | 68008.072 | 95.49 |
| ^1B2 | 3 | 0.3205481 | 8.72256 | 70352.167 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2309310 | 6.28395 | 50683.504 | 98.44 |
| ^3B2 | 2 | 0.3073159 | 8.36249 | 67448.043 | 98.48 |
| ^3B2 | 3 | 0.3158880 | 8.59575 | 69329.409 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2967857 | 8.07595 | 65136.921 | 95.10 |
| ^1A2 | 2 | 0.2981693 | 8.11360 | 65440.605 | 95.39 |
| ^1A2 | 3 | 0.3987006 | 10.84919 | 87504.664 | 95.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2931713 | 7.97760 | 64343.665 | 98.58 |
| ^3A2 | 2 | 0.2975568 | 8.09693 | 65306.169 | 98.49 |
| ^3A2 | 3 | 0.3965142 | 10.78970 | 87024.813 | 98.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9048544658
2 ^1A1 -106.8534302561
3 ^1A1 -106.8342091044
1 ^3A1 -106.9073068862
2 ^3A1 -106.8634516788
3 ^3A1 -106.8570392772
1 ^1B1 -106.9167293244
2 ^1B1 -106.8403481865
3 ^1B1 -106.8296677031
1 ^3B1 -106.9192847283
2 ^3B1 -106.8428998668
3 ^3B1 -106.8343277334
1 ^1B2 -106.9167293244
2 ^1B2 -106.8403481865
3 ^1B2 -106.8296677031
1 ^3B2 -106.9192847283
2 ^3B2 -106.8428998668
3 ^3B2 -106.8343277334
1 ^1A2 -106.8534301136
2 ^1A2 -106.8520464305
3 ^1A2 -106.7515151797
1 ^3A2 -106.8570444549
2 ^3A2 -106.8526589634
3 ^3A2 -106.7537015395
Total SCF energy: -106.9414955533
Total RSTAR energy: -107.1502157667
Total CC3 energy: -107.1538060587
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2421336 | 6.58879 | 53142.191 | 91.10 |
| ^1A1 | 2 | 0.2976244 | 8.09877 | 65321.013 | 92.46 |
| ^1A1 | 3 | 0.3131756 | 8.52194 | 68734.091 | 90.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2403693 | 6.54078 | 52754.952 | 96.39 |
| ^3A1 | 2 | 0.2894550 | 7.87647 | 63528.021 | 97.62 |
| ^3A1 | 3 | 0.2949986 | 8.02732 | 64744.700 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2325867 | 6.32900 | 51046.870 | 91.36 |
| ^1B1 | 2 | 0.3088305 | 8.40371 | 67780.463 | 91.58 |
| ^1B1 | 3 | 0.3222160 | 8.76794 | 70718.238 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2309714 | 6.28505 | 50692.362 | 96.95 |
| ^3B1 | 2 | 0.3070223 | 8.35450 | 67383.598 | 96.91 |
| ^3B1 | 3 | 0.3180831 | 8.65548 | 69811.166 | 97.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2325867 | 6.32900 | 51046.870 | 91.36 |
| ^1B2 | 2 | 0.3088305 | 8.40371 | 67780.463 | 91.58 |
| ^1B2 | 3 | 0.3222160 | 8.76794 | 70718.238 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2309714 | 6.28505 | 50692.362 | 96.95 |
| ^3B2 | 2 | 0.3070223 | 8.35450 | 67383.598 | 96.91 |
| ^3B2 | 3 | 0.3180831 | 8.65548 | 69811.166 | 97.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2976266 | 8.09883 | 65321.488 | 91.78 |
| ^1A2 | 2 | 0.2991918 | 8.14142 | 65665.007 | 92.02 |
| ^1A2 | 3 | 0.3988860 | 10.85424 | 87545.356 | 91.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2949922 | 8.02715 | 64743.303 | 97.44 |
| ^3A2 | 2 | 0.2987671 | 8.12987 | 65571.793 | 97.31 |
| ^3A2 | 3 | 0.3972058 | 10.80852 | 87176.597 | 97.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9116724165
2 ^1A1 -106.8561816228
3 ^1A1 -106.8406304946
1 ^3A1 -106.9134368070
2 ^3A1 -106.8643510936
3 ^3A1 -106.8588074953
1 ^1B1 -106.9212194012
2 ^1B1 -106.8449755429
3 ^1B1 -106.8315900534
1 ^3B1 -106.9228346619
2 ^3B1 -106.8467837923
3 ^3B1 -106.8357229797
1 ^1B2 -106.9212194012
2 ^1B2 -106.8449755429
3 ^1B2 -106.8315900534
1 ^3B2 -106.9228346619
2 ^3B2 -106.8467837923
3 ^3B2 -106.8357229797
1 ^1A2 -106.8561794555
2 ^1A2 -106.8546142711
3 ^1A2 -106.7549200616
1 ^3A2 -106.8588138606
2 ^3A2 -106.8550389862
3 ^3A2 -106.7566002530
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 581.492 94.663
Date and time (Linux) : Wed Oct 9 16:47:47 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 minutes 42 seconds
Total wall time used in DALTON: 1 minute 35 seconds
Date and time (Linux) : Wed Oct 9 16:47:47 2019
Host name : nazare065.cluster
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