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BSE-PES/Data/diatomics/LIF/DZ/lif_lif-33.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:43:01 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.300
*******************************************************************
*********** 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 0.88999975 Isotope 1
3 : 0.00000000 0.00000000 -2.41000025 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 -2.4100002545
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8899997455
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 : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.625114 0.000000 1.000000 0.000000
IC 15.625114 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 32344.02 MHz ( 1.078880 cm-1)
@ Nuclear repulsion energy : 8.181818181818 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 0.77999695 1.98255436 6.61308951
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383035 -2.487036 -1.599758 -0.727102 -0.183095
-0.109174
Huckel EWMO eigenvalues for symmetry : 2
-0.734714 -0.125286
Huckel EWMO eigenvalues for symmetry : 3
-0.734714 -0.125286
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:43:02 2019
Host name : nazare076.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -106.847555073 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.977322
@ MULPOP Li 0.78; F -0.78;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.915990149 8.07D-01 -6.84D-02 4 1 1 0
Virial theorem: -V/T = 2.015012
@ MULPOP Li 0.56; F -0.56;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.937524329 9.74D-02 -2.15D-02 4 1 1 0
Virial theorem: -V/T = 2.003115
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.938158209 1.39D-02 -6.34D-04 4 1 1 0
Virial theorem: -V/T = 2.001567
@ MULPOP Li 0.63; F -0.63;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.938198406 2.83D-03 -4.02D-05 4 1 1 0
Virial theorem: -V/T = 2.001593
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 6 -106.938199896 3.67D-04 -1.49D-06 4 1 1 0
Virial theorem: -V/T = 2.001616
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 7 -106.938199919 7.55D-05 -2.25D-08 4 1 1 0
Virial theorem: -V/T = 2.001618
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 8 -106.938199920 1.62D-05 -1.13D-09 4 1 1 0
Virial theorem: -V/T = 2.001617
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 9 -106.938199920 2.27D-06 -6.76D-11 4 1 1 0
Virial theorem: -V/T = 2.001617
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 10 -106.938199920 4.35D-07 -1.39D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.938199920132 4.35D-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 -26.09689565 -2.46611401 -1.34739691 -0.46175523 -0.00750984
0.08837395 0.14796882 0.28112029 0.35928775 0.53257023
0.74878143 1.69298062 2.44500568 4.18275962 4.19467191
8.36997310
2 B1 -0.44210073 0.04720953 0.18076338 0.42684672 1.76899794
4.18606335
3 B2 -0.44210073 0.04720953 0.18076338 0.42684672 1.76899794
4.18606335
4 A2 0.35928775 4.18275962
E(LUMO) : -0.00750984 au (symmetry 1)
- E(HOMO) : -0.44210073 au (symmetry 3)
------------------------------------------
gap : 0.43459089 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.938199920132
@ Nuclear repulsion: 8.181818181818
@ Electronic energy: -115.120018101950
@ Final gradient norm: 0.000000434581
Date and time (Linux) : Wed Oct 9 16:43:02 2019
Host name : nazare076.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 0.0003 1.0013 -0.0284 0.0208 0.1476 -0.0531 -0.4607
2 Li :s 0.0008 0.0059 0.0415 -0.1906 0.0528 0.0914 -1.3881
3 Li :s -0.0001 -0.0032 0.0029 0.0621 -0.8634 0.3367 1.6038
4 Li :pz 0.0008 -0.0079 0.0394 -0.1058 0.2162 -0.4209 0.6334
5 Li :pz -0.0002 0.0034 -0.0030 0.0699 0.3908 1.0833 -0.2560
6 Li :dxx -0.0002 -0.0012 -0.0067 0.0099 0.0005 0.0578 -0.0141
7 Li :dyy -0.0002 -0.0012 -0.0067 0.0099 0.0005 0.0578 -0.0141
8 Li :dzz 0.0002 -0.0027 0.0049 0.0230 -0.0246 -0.0735 -0.1727
9 F :s 1.0005 -0.0007 -0.0093 0.0035 0.0004 -0.0048 -0.0032
10 F :s 0.0033 0.0097 0.9448 0.0771 0.0235 -0.1063 -0.0529
11 F :s -0.0018 0.0039 0.0313 0.0086 0.0084 0.0066 0.0293
12 F :pz -0.0005 -0.0079 -0.0237 0.9009 -0.0431 -0.0003 -0.0185
13 F :pz 0.0006 0.0017 -0.0059 0.0754 -0.0083 -0.0827 -0.0336
Orbital 8 9 10 11 12 13 14
1 Li :s -0.2649 0.0000 -0.1925 -0.9398 0.3288 0.3878 -0.0000
2 Li :s -0.8131 0.0000 -0.5164 -3.9894 0.8419 1.1049 -0.0000
3 Li :s 0.8134 0.0000 0.3655 -0.3011 -0.2046 -0.1816 -0.0000
4 Li :pz -0.7858 -0.0000 -1.2169 -0.1557 0.1976 0.9923 0.0000
5 Li :pz 0.5146 -0.0000 0.3535 0.0983 -0.1922 -0.2373 -0.0000
6 Li :dxx -0.2485 -0.4999 0.2141 1.1047 -0.1179 -0.2503 -0.0162
7 Li :dyy -0.2485 0.4999 0.2141 1.1047 -0.1179 -0.2503 0.0162
8 Li :dzz 0.2658 -0.0000 -0.7893 1.0590 -0.1947 0.2635 0.0000
9 F :s 0.0054 -0.0000 -0.0628 0.0065 -0.0934 0.7220 -0.0000
10 F :s 0.1106 0.0000 0.1563 0.0857 -0.4294 2.9417 -0.0000
11 F :s -0.0284 0.0000 1.1482 -0.0513 0.5264 -4.5547 0.0000
12 F :pz -0.2261 -0.0000 -0.0761 -0.1263 -1.3608 -0.3152 0.0000
13 F :pz -0.0823 0.0000 -0.2879 -0.1558 1.7522 0.6896 -0.0000
14 F :dxx 0.0002 -0.0026 -0.0253 0.0038 -0.0277 0.1440 0.5002
15 F :dyy 0.0002 0.0026 -0.0253 0.0038 -0.0277 0.1440 -0.5002
16 F :dzz 0.0015 -0.0000 -0.0207 -0.0052 -0.0197 0.1566 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1150 -0.0144 -1.2446 -0.3865 -0.2645 0.0597
2 Li :px -0.0017 -0.9852 0.8161 0.1101 0.0378 -0.0262
3 Li :dxz -0.0681 0.1025 0.2408 -1.0640 -0.3501 0.0699
4 F :px -0.9088 0.1034 0.1158 0.2631 -1.3867 0.0434
5 F :px -0.0538 0.0152 0.0145 0.2477 1.8601 -0.0811
6 F :dxz 0.0065 0.0001 0.0038 0.0051 0.0154 1.0016
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1150 -0.0144 -1.2446 -0.3865 -0.2645 0.0597
2 Li :py -0.0017 -0.9852 0.8161 0.1101 0.0378 -0.0262
3 Li :dyz -0.0681 0.1025 0.2408 -1.0640 -0.3501 0.0699
4 F :py -0.9088 0.1034 0.1158 0.2631 -1.3867 0.0434
5 F :py -0.0538 0.0152 0.0145 0.2477 1.8601 -0.0811
6 F :dyz 0.0065 0.0001 0.0038 0.0051 0.0154 1.0016
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9998 -0.0324
2 F :dxy -0.0051 1.0004
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 16:43:02 2019
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster MP2 energy : -107.1541907729032346
Iter. 1: Coupled cluster CC2 energy : -107.1538941131026803
Iter. 2: Coupled cluster CC2 energy : -107.1574565577448368
Iter. 3: Coupled cluster CC2 energy : -107.1591366076266780
Iter. 4: Coupled cluster CC2 energy : -107.1593471892546461
Iter. 5: Coupled cluster CC2 energy : -107.1593503539336041
Iter. 6: Coupled cluster CC2 energy : -107.1593695305693643
Iter. 7: Coupled cluster CC2 energy : -107.1593799854782105
Iter. 8: Coupled cluster CC2 energy : -107.1593801088947799
Iter. 9: Coupled cluster CC2 energy : -107.1593794728379976
Iter. 10: Coupled cluster CC2 energy : -107.1593790861874993
Iter. 11: Coupled cluster CC2 energy : -107.1593784561851237
Iter. 12: Coupled cluster CC2 energy : -107.1593782549773977
Iter. 13: Coupled cluster CC2 energy : -107.1593782878109096
Iter. 14: Coupled cluster CC2 energy : -107.1593783158651974
Iter. 15: Coupled cluster CC2 energy : -107.1593783472398229
Iter. 16: Coupled cluster CC2 energy : -107.1593783689225745
Iter. 17: Coupled cluster CC2 energy : -107.1593783704662854
CC2 energy converged to within 0.10D-07 is -107.159378370466
Final 2-norm of the CC vector function: 6.45596757D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9381999201
Total MP2 energy: -107.1541907729
Total CC2 energy: -107.1593783705
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1750287723 4.7627751721
2 0.2267582908 6.1704069733
3 0.2316694286 6.3040458325
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.984349598121696
@@ 1 2 -106.932620079683034
@@ 1 3 -106.927708941824079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2907 %
Double Excitation Contribution : 8.7093 %
||T1||/||T2|| : 3.2376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.900238 |
| 1 1 | 2 4 | 38 | | -0.277286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.116700 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.073927 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.085643 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.070928 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.090941 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.061586 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.085643 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.070928 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.090941 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.061586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191092
Printed all double excitations greater than 0.059023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2317 %
Double Excitation Contribution : 7.7683 %
||T1||/||T2|| : 3.4457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.641039 |
| 2 2 | 2 1 | 50 | | 0.212921 |
| 3 3 | 1 1 | 54 | | -0.641039 |
| 3 3 | 2 1 | 55 | | -0.212921 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.067146 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.067146 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.069130 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.073192 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.074073 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062027 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062027 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.069130 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.073192 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.074073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.192075
Printed all double excitations greater than 0.055743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3552 %
Double Excitation Contribution : 9.6448 %
||T1||/||T2|| : 3.0608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.648071 |
| 3 3 | 1 1 | 54 | | 0.648071 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.066101 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.066101 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.070858 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.070988 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.073152 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.121443 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062382 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062382 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.070858 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.070988 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.073152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.190111
Printed all double excitations greater than 0.062112
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1736950676 4.7264832209
2 0.2225520220 6.0559485777
3 0.2260264872 6.1504935859
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.985683302827823
@@ 1 2 -106.936826348453621
@@ 1 3 -106.933351883226180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6124 %
Double Excitation Contribution (+/-): 1.2557 % / 2.1320 %
||T1||/||T2|| : 5.3403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.918057 |
| 1 1 | 2 4 | 38 | | -0.296977 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.055821 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.038085 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.038995 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.043057 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.043223 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.046273 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.038995 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.043057 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.043223 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.046273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196583
Printed all double excitations greater than 0.036811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2793 %
Double Excitation Contribution (+/-): 1.2459 % / 1.4748 %
||T1||/||T2|| : 5.9796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.647470 |
| 2 2 | 2 1 | 50 | | 0.235054 |
| 3 3 | 1 1 | 54 | | 0.647470 |
| 3 3 | 2 1 | 55 | | 0.235054 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035224 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.054181 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.035224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197261
Printed all double excitations greater than 0.032989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1136 %
Double Excitation Contribution (+/-): 0.8204 % / 2.0660 %
||T1||/||T2|| : 5.8005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.654554 |
| 2 2 | 2 1 | 50 | | -0.223841 |
| 3 3 | 1 1 | 54 | | 0.654554 |
| 3 3 | 2 1 | 55 | | 0.223841 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.034189 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.034189 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.036247 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.060259 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.036247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197092
Printed all double excitations greater than 0.033979
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1609890782 4.3807356600
2 0.2416319618 6.5751401496
3 0.2527106404 6.8766063296
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.998389292285097
@@ 2 2 -106.917746408678241
@@ 2 3 -106.906667730075398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9733 %
Double Excitation Contribution : 9.0267 %
||T1||/||T2|| : 3.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.896962 |
| 1 2 | 2 1 | 22 | | -0.281536 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.098665 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.065571 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.101201 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.085493 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.103501 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.067724 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.085374 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.071823 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.090416 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.060938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.190760
Printed all double excitations greater than 0.060089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6194 %
Double Excitation Contribution : 8.3806 %
||T1||/||T2|| : 3.3064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.899959 |
| 2 1 | 2 4 | 17 | | 0.311232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.091403 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.067772 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.090128 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060940 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.083308 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.064653 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.088324 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060933 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.110342 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.073214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.191436
Printed all double excitations greater than 0.057899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0076 %
Double Excitation Contribution : 7.9924 %
||T1||/||T2|| : 3.3929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.245514 |
| 1 2 | 2 1 | 22 | | 0.872174 |
| 1 2 | 3 1 | 23 | | 0.273203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.064045 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.090343 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.067408 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.098028 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.066723 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.075842 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.057511 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.081926 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.060074 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.085089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191841
Printed all double excitations greater than 0.056542
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1607407431 4.3739781196
2 0.2407115873 6.5500954849
3 0.2489230433 6.7735405707
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.998637627333153
@@ 2 2 -106.918666783198873
@@ 2 3 -106.910455327138237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7092 %
Double Excitation Contribution (+/-): 1.0461 % / 2.2447 %
||T1||/||T2|| : 5.4210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.919307 |
| 1 2 | 2 1 | 22 | | -0.303817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.050241 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.047477 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.039716 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.045891 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.052875 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.038563 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.043671 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.036754 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.042898 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.046304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9346 %
Double Excitation Contribution (+/-): 0.9945 % / 2.0708 %
||T1||/||T2|| : 5.6234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.917708 |
| 2 1 | 2 4 | 17 | | 0.329114 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.040359 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.042073 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.045365 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.038760 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.042351 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041747 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.044938 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.055080 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.037507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0704 %
Double Excitation Contribution (+/-): 0.9416 % / 1.9879 %
||T1||/||T2|| : 5.7563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.264640 |
| 1 2 | 2 1 | 22 | | 0.879023 |
| 1 2 | 3 1 | 23 | | 0.291577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.041848 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.045492 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.037876 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036044 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.041027 |
| 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.038752 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.042779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034232
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1609890782 4.3807356600
2 0.2416319618 6.5751401496
3 0.2527106404 6.8766063296
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.998389292285097
@@ 3 2 -106.917746408678241
@@ 3 3 -106.906667730075398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9733 %
Double Excitation Contribution : 9.0267 %
||T1||/||T2|| : 3.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.896962 |
| 1 3 | 2 1 | 24 | | -0.281536 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.090416 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.060938 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.101201 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.085493 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.103501 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.067724 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.098665 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.065571 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.085374 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.071823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.190760
Printed all double excitations greater than 0.060089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6194 %
Double Excitation Contribution : 8.3806 %
||T1||/||T2|| : 3.3064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.899959 |
| 3 1 | 2 4 | 17 | | 0.311232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.083308 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.064653 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.088324 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060933 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.091403 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.067772 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.090128 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060940 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.110342 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.073214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.191436
Printed all double excitations greater than 0.057899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0076 %
Double Excitation Contribution : 7.9924 %
||T1||/||T2|| : 3.3929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.245514 |
| 1 3 | 2 1 | 24 | | 0.872174 |
| 1 3 | 3 1 | 25 | | 0.273203 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.085089 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.064045 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.075842 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.057511 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.081926 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.060074 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.090343 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.067408 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.098028 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.066723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191841
Printed all double excitations greater than 0.056542
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1607407431 4.3739781196
2 0.2407115873 6.5500954849
3 0.2489230433 6.7735405707
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.998637627333153
@@ 3 2 -106.918666783198873
@@ 3 3 -106.910455327138237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7092 %
Double Excitation Contribution (+/-): 1.0461 % / 2.2447 %
||T1||/||T2|| : 5.4210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.919307 |
| 1 3 | 2 1 | 24 | | -0.303817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.046304 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.047477 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.039716 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.052875 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.050241 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.043671 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.036754 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.045891 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.038563 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.042898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9346 %
Double Excitation Contribution (+/-): 0.9945 % / 2.0708 %
||T1||/||T2|| : 5.6234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.917708 |
| 3 1 | 2 4 | 17 | | 0.329114 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.042351 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.044938 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.040359 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.042073 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.045365 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.055080 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.037507 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.041747 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.038760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0704 %
Double Excitation Contribution (+/-): 0.9416 % / 1.9879 %
||T1||/||T2|| : 5.7563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.264640 |
| 1 3 | 2 1 | 24 | | 0.879023 |
| 1 3 | 3 1 | 25 | | 0.291577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.042779 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.037876 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.041027 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.041848 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.045492 |
| 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.038752 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034232
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2267590616 6.1704279494
2 0.2284315458 6.2159385578
3 0.3243109711 8.8249504383
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.932619308825892
@@ 4 2 -106.930946824689315
@@ 4 3 -106.835067399357428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2572 %
Double Excitation Contribution : 8.7428 %
||T1||/||T2|| : 3.2308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.637653 |
| 2 3 | 2 1 | 15 | | 0.211798 |
| 3 2 | 1 1 | 9 | | 0.637634 |
| 3 2 | 2 1 | 10 | | 0.211791 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.066797 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.072202 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.071864 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.065303 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.063528 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.066795 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.065301 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063526 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.072204 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.191057
Printed all double excitations greater than 0.059136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6879 %
Double Excitation Contribution : 8.3121 %
||T1||/||T2|| : 3.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.639887 |
| 2 3 | 2 1 | 15 | | -0.210194 |
| 3 2 | 1 1 | 9 | | 0.639927 |
| 3 2 | 2 1 | 10 | | 0.210207 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.067112 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.064168 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.071606 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.064164 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063763 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.067116 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.064168 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063767 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.064164 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2768 %
Double Excitation Contribution : 8.7232 %
||T1||/||T2|| : 3.2348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.210784 |
| 2 3 | 2 1 | 15 | | 0.637611 |
| 3 2 | 1 1 | 9 | | -0.210758 |
| 3 2 | 2 1 | 10 | | 0.637532 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.067612 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.063962 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.067619 |
| 3 1 2 1 | 5 8 1 3 | 13 32 | 1727 | -0.062520 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.059690 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.071547 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.063969 |
| 4 2 1 2 | 2 1 1 1 | 2 49 | 2022 | -0.062527 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.059695 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.071555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.191078
Printed all double excitations greater than 0.059070
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2260266857 6.1504989854
2 0.2279044503 6.2015955608
3 0.3240188025 8.8170001260
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.933351684798666
@@ 4 2 -106.931473920147553
@@ 4 3 -106.835359567967515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1136 %
Double Excitation Contribution (+/-): 0.8204 % / 2.0659 %
||T1||/||T2|| : 5.8005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.654546 |
| 2 3 | 2 1 | 15 | | 0.223833 |
| 3 2 | 1 1 | 9 | | 0.654565 |
| 3 2 | 2 1 | 10 | | 0.223840 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.034192 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036448 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.034193 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.033979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9449 %
Double Excitation Contribution (+/-): 0.8448 % / 2.2103 %
||T1||/||T2|| : 5.6332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.657635 |
| 2 3 | 2 1 | 15 | | 0.216948 |
| 3 2 | 1 1 | 9 | | -0.657592 |
| 3 2 | 2 1 | 10 | | -0.216935 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | -0.036507 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037054 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | 0.036510 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.037057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196921
Printed all double excitations greater than 0.034958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7703 %
Double Excitation Contribution (+/-): 1.0161 % / 2.2136 %
||T1||/||T2|| : 5.4738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.222820 |
| 2 3 | 2 1 | 15 | | 0.653126 |
| 3 2 | 1 1 | 9 | | -0.222889 |
| 3 2 | 2 1 | 10 | | 0.653336 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.036054 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.036042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035943
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -107.1593783704662854
Iter. 1: Coupled cluster CCSD energy : -107.1498747989327001
Iter. 2: Coupled cluster CCSD energy : -107.1523143057528387
Iter. 3: Coupled cluster CCSD energy : -107.1539539387805604
Iter. 4: Coupled cluster CCSD energy : -107.1537713220157144
Iter. 5: Coupled cluster CCSD energy : -107.1536655268800899
Iter. 6: Coupled cluster CCSD energy : -107.1536178993718522
Iter. 7: Coupled cluster CCSD energy : -107.1535976965814854
Iter. 8: Coupled cluster CCSD energy : -107.1535932495446275
Iter. 9: Coupled cluster CCSD energy : -107.1535947275453111
Iter. 10: Coupled cluster CCSD energy : -107.1535951559804545
Iter. 11: Coupled cluster CCSD energy : -107.1535955817297463
Iter. 12: Coupled cluster CCSD energy : -107.1535955825939794
CCSD energy converged to within 0.10D-07 is -107.153595582594
Final 2-norm of the CC vector function: 4.07633787D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9381999201
Total RSTAR energy: -107.1593783705
Total CCSD energy: -107.1535955826
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3130
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2161592473 5.8819923301
2 0.2585983969 7.0368203350
3 0.2776771348 7.5559792025
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.937436335248577
@@ 1 2 -106.894997185660372
@@ 1 3 -106.875918447751602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3052 %
Double Excitation Contribution : 4.6948 %
||T1||/||T2|| : 4.5056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.899208 |
| 1 1 | 2 4 | 38 | | -0.331844 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.079812 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069983 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.063565 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.051406 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.063565 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.051406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.195249
Printed all double excitations greater than 0.043335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2966 %
Double Excitation Contribution : 4.7034 %
||T1||/||T2|| : 4.5012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.635158 |
| 2 2 | 2 1 | 50 | | 0.251722 |
| 3 3 | 1 1 | 54 | | -0.635158 |
| 3 3 | 2 1 | 55 | | -0.251722 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.050595 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.062972 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.047350 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.050595 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.062972 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.047350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195240
Printed all double excitations greater than 0.043375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0517 %
Double Excitation Contribution : 4.9483 %
||T1||/||T2|| : 4.3828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.661397 |
| 3 3 | 1 1 | 54 | | 0.661397 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.046090 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.059724 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.048554 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.062334 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.045613 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.045613 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.046090 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.059724 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.048554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.194989
Printed all double excitations greater than 0.044490
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2119333036 5.7669985513
2 0.2504172294 6.8141994409
3 0.2556440121 6.9564274344
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.941662278987778
@@ 1 2 -106.903178353233216
@@ 1 3 -106.897951570489440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3925 %
Double Excitation Contribution (+/-): 0.4897 % / 1.1178 %
||T1||/||T2|| : 7.8235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.896673 |
| 1 1 | 2 4 | 38 | | -0.350283 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.035697 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.034829 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.027025 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.031880 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | (-) 1363 | 0.025724 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.027025 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.031880 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | (-) 1633 | 0.025724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5775 %
Double Excitation Contribution (+/-): 0.5484 % / 0.8741 %
||T1||/||T2|| : 8.3246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.626492 |
| 2 2 | 2 1 | 50 | | 0.274401 |
| 3 3 | 1 1 | 54 | | 0.626492 |
| 3 3 | 2 1 | 55 | | 0.274401 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.024581 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.026416 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.024581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4913 %
Double Excitation Contribution (+/-): 0.3445 % / 1.1642 %
||T1||/||T2|| : 8.0798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.639554 |
| 2 2 | 2 1 | 50 | | -0.264843 |
| 3 3 | 1 1 | 54 | | 0.639554 |
| 3 3 | 2 1 | 55 | | 0.264843 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025675 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.031006 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.025091 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.025091 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.025675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024566
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1988156586 5.4100492742
2 0.2760033537 7.5104333002
3 0.2849531335 7.7539691982
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.954779923953140
@@ 2 2 -106.877592228914423
@@ 2 3 -106.868642449069668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0449 %
Double Excitation Contribution : 4.9551 %
||T1||/||T2|| : 4.3796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.898960 |
| 1 2 | 2 1 | 22 | | -0.330530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.063247 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.053897 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.053914 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.052869 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.081512 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.067022 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.064222 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.051415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194982
Printed all double excitations greater than 0.044520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2600 %
Double Excitation Contribution : 4.7400 %
||T1||/||T2|| : 4.4830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.892244 |
| 2 1 | 2 4 | 17 | | 0.370886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.048595 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.064863 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051249 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.062324 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050557 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.074841 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195202
Printed all double excitations greater than 0.043543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3344 %
Double Excitation Contribution : 4.6656 %
||T1||/||T2|| : 4.5203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.295666 |
| 1 2 | 2 1 | 22 | | 0.854035 |
| 1 2 | 3 1 | 23 | | 0.325106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.051949 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.050446 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.045238 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.076998 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.065558 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.057661 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.050224 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.053574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195279
Printed all double excitations greater than 0.043200
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1965283177 5.3478075617
2 0.2734476002 7.4408877091
3 0.2798784002 7.6158786789
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.957067264870560
@@ 2 2 -106.880147982440292
@@ 2 3 -106.873717182431022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3711 %
Double Excitation Contribution (+/-): 0.4163 % / 1.2126 %
||T1||/||T2|| : 7.7712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.901201 |
| 1 2 | 2 1 | 22 | | -0.361333 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.031344 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | 0.027040 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.025665 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.040172 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.033503 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.026960 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.032413 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | (-) 1217 | -0.025856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4595 %
Double Excitation Contribution (+/-): 0.4016 % / 1.1389 %
||T1||/||T2|| : 7.9945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.888714 |
| 2 1 | 2 4 | 17 | | 0.390461 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.031369 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025286 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.026217 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.031240 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025246 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.036502 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.034289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4745 %
Double Excitation Contribution (+/-): 0.3846 % / 1.1409 %
||T1||/||T2|| : 8.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.326583 |
| 1 2 | 2 1 | 22 | | 0.838170 |
| 1 2 | 3 1 | 23 | | 0.338884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | 0.025615 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.035041 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.031598 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.028668 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | (-) 1275 | -0.024805 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.026692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024702
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1988156586 5.4100492742
2 0.2760033537 7.5104333002
3 0.2849531335 7.7539691982
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.954779923953140
@@ 3 2 -106.877592228914423
@@ 3 3 -106.868642449069682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0449 %
Double Excitation Contribution : 4.9551 %
||T1||/||T2|| : 4.3796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.898960 |
| 1 3 | 2 1 | 24 | | -0.330530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.064222 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.051415 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.053914 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.052869 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.081512 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.067022 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.063247 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.053897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194982
Printed all double excitations greater than 0.044520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2600 %
Double Excitation Contribution : 4.7400 %
||T1||/||T2|| : 4.4830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.892244 |
| 3 1 | 2 4 | 17 | | 0.370886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.062324 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050557 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.048595 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.064863 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051249 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.074841 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195202
Printed all double excitations greater than 0.043543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3344 %
Double Excitation Contribution : 4.6656 %
||T1||/||T2|| : 4.5203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.295666 |
| 1 3 | 2 1 | 24 | | 0.854035 |
| 1 3 | 3 1 | 25 | | 0.325106 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.053574 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.051949 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.057661 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.050224 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.050446 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.045238 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.076998 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.065558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195279
Printed all double excitations greater than 0.043200
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1965283177 5.3478075617
2 0.2734476002 7.4408877091
3 0.2798784002 7.6158786789
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.957067264870560
@@ 3 2 -106.880147982440292
@@ 3 3 -106.873717182431022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3711 %
Double Excitation Contribution (+/-): 0.4163 % / 1.2126 %
||T1||/||T2|| : 7.7712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.901201 |
| 1 3 | 2 1 | 24 | | -0.361333 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.032413 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | (-) 1328 | -0.025856 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.040172 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.033503 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.031344 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | 0.027040 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.025665 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.026960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4595 %
Double Excitation Contribution (+/-): 0.4016 % / 1.1389 %
||T1||/||T2|| : 7.9945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.888714 |
| 3 1 | 2 4 | 17 | | 0.390461 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.031240 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025246 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.031369 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025286 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.036502 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.034289 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.026217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4745 %
Double Excitation Contribution (+/-): 0.3846 % / 1.1409 %
||T1||/||T2|| : 8.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.326583 |
| 1 3 | 2 1 | 24 | | 0.838170 |
| 1 3 | 3 1 | 25 | | 0.338884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.026692 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | 0.025615 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.028668 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | (-) 1386 | -0.024805 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.035041 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.031598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024702
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2585980812 7.0368117423
2 0.2598603570 7.0711600150
3 0.3603815247 9.8064801303
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.894997501436720
@@ 4 2 -106.893735225604331
@@ 4 3 -106.793214057910191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9493 %
Double Excitation Contribution : 5.0507 %
||T1||/||T2|| : 4.3358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.634003 |
| 2 3 | 2 1 | 15 | | 0.251256 |
| 3 2 | 1 1 | 9 | | 0.634003 |
| 3 2 | 2 1 | 10 | | 0.251256 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.046902 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.057038 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.046902 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.046417 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.046417 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.057038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194884
Printed all double excitations greater than 0.044947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2240 %
Double Excitation Contribution : 4.7760 %
||T1||/||T2|| : 4.4652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.635302 |
| 2 3 | 2 1 | 15 | | -0.250880 |
| 3 2 | 1 1 | 9 | | 0.635303 |
| 3 2 | 2 1 | 10 | | 0.250880 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | -0.046726 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.056181 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.046726 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.046189 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.046189 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.056181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195166
Printed all double excitations greater than 0.043708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0979 %
Double Excitation Contribution : 4.9021 %
||T1||/||T2|| : 4.4045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.264686 |
| 2 3 | 2 1 | 15 | | 0.630086 |
| 3 2 | 1 1 | 9 | | -0.264674 |
| 3 2 | 2 1 | 10 | | 0.630058 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.046780 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.057056 |
| 2 1 3 1 | 3 8 1 3 | 16 32 | 1730 | 0.046152 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.046782 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.057058 |
| 4 2 1 2 | 1 1 3 1 | 5 49 | 2025 | 0.046154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195036
Printed all double excitations greater than 0.044281
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2556392195 6.9562970214
2 0.2593503138 7.0572810328
3 0.3593290221 9.7778400783
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.897956363079146
@@ 4 2 -106.894245268828797
@@ 4 3 -106.794266560487955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4912 %
Double Excitation Contribution (+/-): 0.3445 % / 1.1642 %
||T1||/||T2|| : 8.0796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.639550 |
| 2 3 | 2 1 | 15 | | 0.264848 |
| 3 2 | 1 1 | 9 | | 0.639550 |
| 3 2 | 2 1 | 10 | | 0.264848 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.028151 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.028151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4129 %
Double Excitation Contribution (+/-): 0.3539 % / 1.2332 %
||T1||/||T2|| : 7.8745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.645300 |
| 2 3 | 2 1 | 15 | | 0.255816 |
| 3 2 | 1 1 | 9 | | -0.645299 |
| 3 2 | 2 1 | 10 | | -0.255816 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.028890 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.028890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3716 %
Double Excitation Contribution (+/-): 0.4104 % / 1.2180 %
||T1||/||T2|| : 7.7724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.280940 |
| 2 3 | 2 1 | 15 | | 0.634169 |
| 3 2 | 1 1 | 9 | | -0.280944 |
| 3 2 | 2 1 | 10 | | 0.634176 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.028029 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.028029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198365
Printed all double excitations greater than 0.025522
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -107.1535955825939794
Iter. 1: Coupled cluster CC3 energy : -107.1580898721529564
Iter. 2: Coupled cluster CC3 energy : -107.1574867947265517
Iter. 3: Coupled cluster CC3 energy : -107.1576577559665395
Iter. 4: Coupled cluster CC3 energy : -107.1577300311108587
Iter. 5: Coupled cluster CC3 energy : -107.1577512376182710
Iter. 6: Coupled cluster CC3 energy : -107.1577500047218621
Iter. 7: Coupled cluster CC3 energy : -107.1577494784566369
Iter. 8: Coupled cluster CC3 energy : -107.1577494936232142
Iter. 9: Coupled cluster CC3 energy : -107.1577494268814803
Iter. 10: Coupled cluster CC3 energy : -107.1577495170611769
Iter. 11: Coupled cluster CC3 energy : -107.1577495289460984
Iter. 12: Coupled cluster CC3 energy : -107.1577495120248784
Iter. 13: Coupled cluster CC3 energy : -107.1577495110883262
CC3 energy converged to within 0.10D-07 is -107.157749511088
Final 2-norm of the CC vector function: 1.82396722D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9381999201
Total RSTAR energy: -107.1535955826
Total CC3 energy: -107.1577495111
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3130
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.277677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2111247468 5.7449966026
2 0.2578164213 7.0155416947
3 0.2708098478 7.3691108150
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.946624764244646
@@ 1 2 -106.899933089823421
@@ 1 3 -106.886939663336875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7343 %
Double Excitation Contribution : 10.2657 %
||T1||/||T2|| : 2.9566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.876232 |
| 1 1 | 2 4 | 38 | | -0.311673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.125852 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069105 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.091868 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.081503 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.102820 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.091868 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.081503 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.102820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189456
Printed all double excitations greater than 0.064080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4411 %
Double Excitation Contribution : 8.5589 %
||T1||/||T2|| : 3.2686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.620351 |
| 2 2 | 2 1 | 50 | | 0.251264 |
| 3 3 | 1 1 | 54 | | -0.620351 |
| 3 3 | 2 1 | 55 | | -0.251264 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.069563 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.069563 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.063493 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081548 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085467 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062433 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062433 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.063493 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.081548 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.191250
Printed all double excitations greater than 0.058511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7242 %
Double Excitation Contribution : 11.2758 %
||T1||/||T2|| : 2.8051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.634542 |
| 3 3 | 1 1 | 54 | | 0.634542 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.069179 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.069179 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.068059 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.080905 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084509 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.128883 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074675 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.072523 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074675 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.072523 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.068059 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.080905 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.188387
Printed all double excitations greater than 0.067159
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= 0.270810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211174 5.746327
2 0.257839 7.016153
3 0.270871 7.370764
Converged root to diff. -0.000061 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.886878899715228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7784 %
Double Excitation Contribution : 10.2216 %
||T1||/||T2|| : 2.9637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.876445 |
| 1 1 | 2 4 | 38 | | -0.311740 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.125588 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069132 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.091491 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.081238 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.102611 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.091491 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.081238 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.102611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189503
Printed all double excitations greater than 0.063942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4651 %
Double Excitation Contribution : 8.5349 %
||T1||/||T2|| : 3.2736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.620418 |
| 2 2 | 2 1 | 50 | | 0.251328 |
| 3 3 | 1 1 | 54 | | -0.620418 |
| 3 3 | 2 1 | 55 | | -0.251328 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.069420 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.069420 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.063333 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081379 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085367 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062319 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062319 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.063333 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.081379 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.191275
Printed all double excitations greater than 0.058429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7742 %
Double Excitation Contribution : 11.2258 %
||T1||/||T2|| : 2.8121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.634721 |
| 3 3 | 1 1 | 54 | | 0.634721 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.068997 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.068997 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.067857 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.080693 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084383 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.128397 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074426 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.072380 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074426 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.072380 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.067857 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.080693 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.188440
Printed all double excitations greater than 0.067010
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= 0.257839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211275 5.749078
2 0.257879 7.017250
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.899870320123910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8591 %
Double Excitation Contribution : 10.1409 %
||T1||/||T2|| : 2.9768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.876828 |
| 1 1 | 2 4 | 38 | | -0.311940 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.125108 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069192 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.090804 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.080737 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.102217 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.090804 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.080737 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.102217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.189588
Printed all double excitations greater than 0.063690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5092 %
Double Excitation Contribution : 8.4908 %
||T1||/||T2|| : 3.2829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.620570 |
| 2 2 | 2 1 | 50 | | 0.251385 |
| 3 3 | 1 1 | 54 | | -0.620570 |
| 3 3 | 2 1 | 55 | | -0.251385 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.069151 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.069151 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.063042 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081070 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085180 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062119 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062119 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.063042 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.081070 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.191321
Printed all double excitations greater than 0.058278
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211603 5.758000
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211601 5.757968
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.946148089493917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1326 %
Double Excitation Contribution : 9.8674 %
||T1||/||T2|| : 3.0223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.877890 |
| 1 1 | 2 4 | 38 | | -0.313160 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.123428 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069346 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.088428 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.079018 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.100845 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.088428 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.079018 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.100845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.189876
Printed all double excitations greater than 0.062825
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.255644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2086871414 5.6786659847
2 0.2517076872 6.8493145856
3 0.2560686539 6.9679825262
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.949062369673797
@@ 1 2 -106.906041823866545
@@ 1 3 -106.901680857157174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0469 %
Double Excitation Contribution (+/-): 1.5055 % / 2.4476 %
||T1||/||T2|| : 4.9292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.893950 |
| 1 1 | 2 4 | 38 | | -0.334570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.057061 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.044709 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.045552 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.040489 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047381 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051896 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.044709 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.045552 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.040489 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047381 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196007
Printed all double excitations greater than 0.039765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1047 %
Double Excitation Contribution (+/-): 1.4072 % / 1.4880 %
||T1||/||T2|| : 5.7913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.624102 |
| 2 2 | 2 1 | 50 | | 0.274186 |
| 3 3 | 1 1 | 54 | | 0.624102 |
| 3 3 | 2 1 | 55 | | 0.274186 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034920 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.056011 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035399 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035399 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.034031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9494 %
Double Excitation Contribution (+/-): 0.7335 % / 2.3170 %
||T1||/||T2|| : 5.6375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.633944 |
| 2 2 | 2 1 | 50 | | -0.265050 |
| 3 3 | 1 1 | 54 | | 0.633944 |
| 3 3 | 2 1 | 55 | | 0.265050 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.035259 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.035259 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.036345 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.060113 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038044 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.037580 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038044 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.037580 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.036345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196926
Printed all double excitations greater than 0.034932
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= 0.256069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208691 5.678780
2 0.251711 6.849408
3 0.256072 6.968075
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.901677452209171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0469 %
Double Excitation Contribution (+/-): 1.5055 % / 2.4476 %
||T1||/||T2|| : 4.9292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.893950 |
| 1 1 | 2 4 | 38 | | -0.334570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.057061 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.044709 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.045552 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.040489 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047381 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051896 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.044709 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.045552 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.040489 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047381 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196007
Printed all double excitations greater than 0.039765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1047 %
Double Excitation Contribution (+/-): 1.4072 % / 1.4880 %
||T1||/||T2|| : 5.7913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.624102 |
| 2 2 | 2 1 | 50 | | 0.274186 |
| 3 3 | 1 1 | 54 | | 0.624102 |
| 3 3 | 2 1 | 55 | | 0.274186 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034920 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.056011 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035399 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035399 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.034031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9494 %
Double Excitation Contribution (+/-): 0.7335 % / 2.3170 %
||T1||/||T2|| : 5.6375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.633944 |
| 2 2 | 2 1 | 50 | | -0.265050 |
| 3 3 | 1 1 | 54 | | 0.633944 |
| 3 3 | 2 1 | 55 | | 0.265050 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.035259 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.035259 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.036345 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.060113 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038044 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.037580 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038044 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.037580 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.036345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196926
Printed all double excitations greater than 0.034932
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= 0.251711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208719 5.679541
2 0.251719 6.849625
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.906030410433615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0575 %
Double Excitation Contribution (+/-): 1.5010 % / 2.4415 %
||T1||/||T2|| : 4.9360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.894007 |
| 1 1 | 2 4 | 38 | | -0.334568 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.056978 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.044610 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.045451 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.040418 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047322 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051837 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.044610 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.045451 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.040418 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047322 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196018
Printed all double excitations greater than 0.039712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1102 %
Double Excitation Contribution (+/-): 1.4040 % / 1.4858 %
||T1||/||T2|| : 5.7969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.624127 |
| 2 2 | 2 1 | 50 | | 0.274174 |
| 3 3 | 1 1 | 54 | | 0.624127 |
| 3 3 | 2 1 | 55 | | 0.274174 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034887 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.055910 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035348 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035348 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.033999
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208947 5.685732
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208949 5.685791
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 -106.948800536351854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1728 %
Double Excitation Contribution (+/-): 1.4462 % / 2.3810 %
||T1||/||T2|| : 5.0129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.894285 |
| 1 1 | 2 4 | 38 | | -0.335253 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.056246 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.043387 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.044378 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.039634 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.046618 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051181 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.043387 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.044378 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.039634 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.046618 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.039126
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.284953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1952831666 5.3139252758
2 0.2742513160 7.4627579291
3 0.2852446009 7.7619004277
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.962466344499219
@@ 2 2 -106.883498195113106
@@ 2 3 -106.872504910231882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7088 %
Double Excitation Contribution : 10.2912 %
||T1||/||T2|| : 2.9525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.874657 |
| 1 2 | 2 1 | 22 | | -0.314452 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.107170 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.096475 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.088409 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.117032 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.065856 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.091133 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.081626 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.102183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.189429
Printed all double excitations greater than 0.064160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6821 %
Double Excitation Contribution : 9.3179 %
||T1||/||T2|| : 3.1196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.867887 |
| 2 1 | 2 4 | 17 | | 0.368693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.088652 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.076154 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.097725 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.084939 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.074016 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.095736 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.111584 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190454
Printed all double excitations greater than 0.061051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9730 %
Double Excitation Contribution : 9.0270 %
||T1||/||T2|| : 3.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.277239 |
| 1 2 | 2 1 | 22 | | 0.837740 |
| 1 2 | 3 1 | 23 | | 0.314556 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.087000 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.075238 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.106006 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.064924 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.078152 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.066866 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.087373 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.087440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.190759
Printed all double excitations greater than 0.060090
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= 0.285245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195282 5.313881
2 0.274250 7.462733
3 0.285244 7.761884
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.872505510085873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7088 %
Double Excitation Contribution : 10.2912 %
||T1||/||T2|| : 2.9525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.874658 |
| 1 2 | 2 1 | 22 | | -0.314449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.107171 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.096475 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.088409 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.117032 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.065856 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.091133 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.081626 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.102183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.189429
Printed all double excitations greater than 0.064160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6821 %
Double Excitation Contribution : 9.3179 %
||T1||/||T2|| : 3.1196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.867887 |
| 2 1 | 2 4 | 17 | | 0.368693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.088652 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.076154 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.097725 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.084939 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.074016 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.095736 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.111584 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190454
Printed all double excitations greater than 0.061051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9730 %
Double Excitation Contribution : 9.0270 %
||T1||/||T2|| : 3.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.277237 |
| 1 2 | 2 1 | 22 | | 0.837740 |
| 1 2 | 3 1 | 23 | | 0.314555 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.087000 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.075238 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.106006 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.064924 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.078152 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.066866 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.087373 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.087440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.190759
Printed all double excitations greater than 0.060090
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= 0.274250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195346 5.315638
2 0.274292 7.463874
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.883457181253632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7691 %
Double Excitation Contribution : 10.2309 %
||T1||/||T2|| : 2.9622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.874959 |
| 1 2 | 2 1 | 22 | | -0.314550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.106777 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.096038 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.088082 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116757 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.065897 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.090601 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.081239 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.101881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.189493
Printed all double excitations greater than 0.063971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7297 %
Double Excitation Contribution : 9.2703 %
||T1||/||T2|| : 3.1284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.868128 |
| 2 1 | 2 4 | 17 | | 0.368766 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.088253 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.075845 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.097478 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.084496 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.073690 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.095484 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.111288 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190504
Printed all double excitations greater than 0.060894
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195789 5.327679
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195787 5.327630
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.961962707187055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1759 %
Double Excitation Contribution : 9.8241 %
||T1||/||T2|| : 3.0297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.876764 |
| 1 2 | 2 1 | 22 | | -0.315856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.104071 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.093062 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.085877 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.114870 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.066123 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.086914 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.078526 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.099710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.189922
Printed all double excitations greater than 0.062687
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.279878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1940399274 5.2800950169
2 0.2726814237 7.4200389868
3 0.2807590855 7.6398433468
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.963709583675239
@@ 2 2 -106.885068087402672
@@ 2 3 -106.876990425559157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2132 %
Double Excitation Contribution (+/-): 1.1355 % / 2.6512 %
||T1||/||T2|| : 5.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.896238 |
| 1 2 | 2 1 | 22 | | -0.344588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.054402 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.048183 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.044139 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.048000 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.059114 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.044032 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.046583 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.041793 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.047023 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6616 %
Double Excitation Contribution (+/-): 0.9988 % / 2.3396 %
||T1||/||T2|| : 5.3810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.883895 |
| 2 1 | 2 4 | 17 | | 0.391163 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.041194 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.036679 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.040752 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048615 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.041034 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.043022 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.037524 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043945 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048654 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.056252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196633
Printed all double excitations greater than 0.036542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7466 %
Double Excitation Contribution (+/-): 0.9717 % / 2.2817 %
||T1||/||T2|| : 5.4532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.305044 |
| 1 2 | 2 1 | 22 | | 0.840463 |
| 1 2 | 3 1 | 23 | | 0.333208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.040612 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.036860 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.049857 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.039274 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036787 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.044064 |
| 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.038617 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.044127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.196720
Printed all double excitations greater than 0.036074
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= 0.280759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194048 5.280321
2 0.272689 7.420247
3 0.280767 7.640054
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.876982700735681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2132 %
Double Excitation Contribution (+/-): 1.1355 % / 2.6512 %
||T1||/||T2|| : 5.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.896237 |
| 1 2 | 2 1 | 22 | | -0.344591 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.054402 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.048183 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.044139 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.048000 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.059114 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.044032 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.046583 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.041793 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.047023 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6616 %
Double Excitation Contribution (+/-): 0.9988 % / 2.3396 %
||T1||/||T2|| : 5.3810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.883895 |
| 2 1 | 2 4 | 17 | | 0.391163 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.041194 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.036679 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.040752 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048615 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.041034 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.043022 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.037524 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043945 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048654 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.056252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196633
Printed all double excitations greater than 0.036542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7466 %
Double Excitation Contribution (+/-): 0.9717 % / 2.2817 %
||T1||/||T2|| : 5.4532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.305049 |
| 1 2 | 2 1 | 22 | | 0.840461 |
| 1 2 | 3 1 | 23 | | 0.333208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.040612 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.036860 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.049857 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.039274 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036787 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.044064 |
| 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.038617 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.044127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.196720
Printed all double excitations greater than 0.036074
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= 0.272689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194077 5.281103
2 0.272705 7.420667
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.885044990489547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2311 %
Double Excitation Contribution (+/-): 1.1292 % / 2.6397 %
||T1||/||T2|| : 5.0530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.896318 |
| 1 2 | 2 1 | 22 | | -0.344631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.054260 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.048018 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.044013 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.047853 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.059015 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.043824 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.046394 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.041654 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.046909 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196195
Printed all double excitations greater than 0.038827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6752 %
Double Excitation Contribution (+/-): 0.9941 % / 2.3307 %
||T1||/||T2|| : 5.3923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.883979 |
| 2 1 | 2 4 | 17 | | 0.391137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.041040 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.036572 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.040661 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048531 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.040869 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.042867 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.037411 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043850 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048563 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.056139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196647
Printed all double excitations greater than 0.036468
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194462 5.291585
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194466 5.291678
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.963283898628490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4104 %
Double Excitation Contribution (+/-): 1.0652 % / 2.5244 %
||T1||/||T2|| : 5.1825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.896829 |
| 1 2 | 2 1 | 22 | | -0.345726 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.052787 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.046344 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.042744 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.046391 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.057975 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.041693 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.044509 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.040262 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.045677 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.037893
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.284953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1952831666 5.3139252758
2 0.2742513160 7.4627579291
3 0.2852446009 7.7619004277
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.962466344499205
@@ 3 2 -106.883498195113106
@@ 3 3 -106.872504910231868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7088 %
Double Excitation Contribution : 10.2912 %
||T1||/||T2|| : 2.9525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.874657 |
| 1 3 | 2 1 | 24 | | -0.314452 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.102183 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.096475 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.088409 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.117032 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.065856 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.107170 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.091133 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.081626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.189429
Printed all double excitations greater than 0.064160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6821 %
Double Excitation Contribution : 9.3179 %
||T1||/||T2|| : 3.1196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.867887 |
| 3 1 | 2 4 | 17 | | 0.368693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.084939 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.074016 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.095736 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.088652 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.076154 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.097725 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.111584 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190454
Printed all double excitations greater than 0.061051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9730 %
Double Excitation Contribution : 9.0270 %
||T1||/||T2|| : 3.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.277239 |
| 1 3 | 2 1 | 24 | | 0.837740 |
| 1 3 | 3 1 | 25 | | 0.314556 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.087440 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.078152 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.066866 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.087373 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.087000 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.075238 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.106006 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.064924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.190759
Printed all double excitations greater than 0.060090
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= 0.285245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195282 5.313881
2 0.274250 7.462733
3 0.285244 7.761884
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.872505510085858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7088 %
Double Excitation Contribution : 10.2912 %
||T1||/||T2|| : 2.9525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.874658 |
| 1 3 | 2 1 | 24 | | -0.314449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.102183 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.096475 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.088409 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.117032 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.065856 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.107171 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.091133 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.081626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.189429
Printed all double excitations greater than 0.064160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6821 %
Double Excitation Contribution : 9.3179 %
||T1||/||T2|| : 3.1196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.867887 |
| 3 1 | 2 4 | 17 | | 0.368693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.084939 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.074016 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.095736 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.088652 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.076154 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.097725 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.111584 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190454
Printed all double excitations greater than 0.061051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9730 %
Double Excitation Contribution : 9.0270 %
||T1||/||T2|| : 3.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.277237 |
| 1 3 | 2 1 | 24 | | 0.837740 |
| 1 3 | 3 1 | 25 | | 0.314555 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.087440 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.078152 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.066866 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.087373 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.087000 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.075238 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.106006 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.064924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.190759
Printed all double excitations greater than 0.060090
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= 0.274250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195346 5.315638
2 0.274292 7.463874
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.883457181253632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7691 %
Double Excitation Contribution : 10.2309 %
||T1||/||T2|| : 2.9622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.874959 |
| 1 3 | 2 1 | 24 | | -0.314550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.101881 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.096038 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.088082 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116757 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.065897 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.106777 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.090601 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.081239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.189493
Printed all double excitations greater than 0.063971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7297 %
Double Excitation Contribution : 9.2703 %
||T1||/||T2|| : 3.1284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.868128 |
| 3 1 | 2 4 | 17 | | 0.368766 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.084496 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.073690 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.095484 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.088253 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.075845 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.097478 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.111288 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190504
Printed all double excitations greater than 0.060894
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195789 5.327679
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195787 5.327630
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.961962707187041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1759 %
Double Excitation Contribution : 9.8241 %
||T1||/||T2|| : 3.0297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.876764 |
| 1 3 | 2 1 | 24 | | -0.315856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.099710 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.093062 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.085877 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.114870 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.066123 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.104071 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.086914 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.078526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.189922
Printed all double excitations greater than 0.062687
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.279878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1940399274 5.2800950169
2 0.2726814237 7.4200389868
3 0.2807590855 7.6398433468
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.963709583675225
@@ 3 2 -106.885068087402672
@@ 3 3 -106.876990425559143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2132 %
Double Excitation Contribution (+/-): 1.1355 % / 2.6512 %
||T1||/||T2|| : 5.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.896238 |
| 1 3 | 2 1 | 24 | | -0.344588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052291 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.048183 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.044139 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.059114 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.054402 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.046583 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.041793 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.048000 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.044032 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.047023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6616 %
Double Excitation Contribution (+/-): 0.9988 % / 2.3396 %
||T1||/||T2|| : 5.3810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.883895 |
| 3 1 | 2 4 | 17 | | 0.391163 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.043022 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.037524 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048654 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.041194 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.036679 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040752 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048615 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.056252 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043945 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.041034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196633
Printed all double excitations greater than 0.036542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7466 %
Double Excitation Contribution (+/-): 0.9717 % / 2.2817 %
||T1||/||T2|| : 5.4532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.305044 |
| 1 3 | 2 1 | 24 | | 0.840463 |
| 1 3 | 3 1 | 25 | | 0.333208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.044127 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.039274 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.044064 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.040612 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.036860 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.049857 |
| 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.038617 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.196720
Printed all double excitations greater than 0.036074
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= 0.280759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194048 5.280321
2 0.272689 7.420247
3 0.280767 7.640054
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.876982700735667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2132 %
Double Excitation Contribution (+/-): 1.1355 % / 2.6512 %
||T1||/||T2|| : 5.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.896237 |
| 1 3 | 2 1 | 24 | | -0.344591 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052291 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.048183 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.044139 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.059114 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.054402 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.046583 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.041793 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.048000 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.044032 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.047023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6616 %
Double Excitation Contribution (+/-): 0.9988 % / 2.3396 %
||T1||/||T2|| : 5.3810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.883895 |
| 3 1 | 2 4 | 17 | | 0.391163 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.043022 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.037524 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048654 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.041194 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.036679 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040752 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048615 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.056252 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043945 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.041034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196633
Printed all double excitations greater than 0.036542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7466 %
Double Excitation Contribution (+/-): 0.9717 % / 2.2817 %
||T1||/||T2|| : 5.4532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.305049 |
| 1 3 | 2 1 | 24 | | 0.840461 |
| 1 3 | 3 1 | 25 | | 0.333208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.044127 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.039274 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.044064 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.040612 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.036860 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.049857 |
| 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.038617 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.196720
Printed all double excitations greater than 0.036074
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= 0.272689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194077 5.281103
2 0.272705 7.420667
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.885044990489547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2311 %
Double Excitation Contribution (+/-): 1.1292 % / 2.6397 %
||T1||/||T2|| : 5.0530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.896318 |
| 1 3 | 2 1 | 24 | | -0.344631 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052181 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.048018 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.044013 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.059015 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.054260 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.046394 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.041654 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.047853 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.043824 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.046909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196195
Printed all double excitations greater than 0.038827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6752 %
Double Excitation Contribution (+/-): 0.9941 % / 2.3307 %
||T1||/||T2|| : 5.3923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.883979 |
| 3 1 | 2 4 | 17 | | 0.391137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.042867 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.037411 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048563 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.041040 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.036572 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040661 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048531 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.056139 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043850 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.040869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196647
Printed all double excitations greater than 0.036468
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194462 5.291585
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194466 5.291678
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.963283898628490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4104 %
Double Excitation Contribution (+/-): 1.0652 % / 2.5244 %
||T1||/||T2|| : 5.1825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.896829 |
| 1 3 | 2 1 | 24 | | -0.345726 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051032 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.046344 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.042744 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.057975 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.052787 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.044509 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.040262 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.046391 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.041693 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.045677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.037893
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.360382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2575238897 7.0075815056
2 0.2590678704 7.0495953585
3 0.3583113191 9.7501469701
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.900225621397738
@@ 4 2 -106.898681640667576
@@ 4 3 -106.799438192012943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2240 %
Double Excitation Contribution : 9.7760 %
||T1||/||T2|| : 3.0379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.616105 |
| 2 3 | 2 1 | 15 | | 0.249864 |
| 3 2 | 1 1 | 9 | | 0.616105 |
| 3 2 | 2 1 | 10 | | 0.249865 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.071078 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.066164 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079591 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.064252 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.070196 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.071078 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.064252 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070196 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.066164 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.189973
Printed all double excitations greater than 0.062533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4278 %
Double Excitation Contribution : 9.5722 %
||T1||/||T2|| : 3.0736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.617616 |
| 2 3 | 2 1 | 15 | | -0.248584 |
| 3 2 | 1 1 | 9 | | 0.617615 |
| 3 2 | 2 1 | 10 | | 0.248584 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.071108 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.064376 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079104 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.064376 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.070347 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.071108 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.064376 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070347 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.064376 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.079104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.190187
Printed all double excitations greater than 0.061878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2970 %
Double Excitation Contribution : 9.7030 %
||T1||/||T2|| : 3.0506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.258849 |
| 2 3 | 2 1 | 15 | | 0.613776 |
| 3 2 | 1 1 | 9 | | -0.258837 |
| 3 2 | 2 1 | 10 | | 0.613749 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.071343 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.069780 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.071346 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078860 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.069783 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.190049
Printed all double excitations greater than 0.062299
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= 0.358311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257534 7.007864
2 0.259079 7.049909
3 0.358325 9.750519
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.799424507888489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2334 %
Double Excitation Contribution : 9.7666 %
||T1||/||T2|| : 3.0396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.616140 |
| 2 3 | 2 1 | 15 | | 0.249874 |
| 3 2 | 1 1 | 9 | | 0.616140 |
| 3 2 | 2 1 | 10 | | 0.249874 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.071034 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.066112 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079558 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.064197 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.070163 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.071034 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.064197 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070163 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.066112 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.189983
Printed all double excitations greater than 0.062503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4377 %
Double Excitation Contribution : 9.5623 %
||T1||/||T2|| : 3.0753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.617659 |
| 2 3 | 2 1 | 15 | | -0.248578 |
| 3 2 | 1 1 | 9 | | 0.617659 |
| 3 2 | 2 1 | 10 | | 0.248578 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.071063 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.064320 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079073 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.064320 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.070314 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.071063 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.064320 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070314 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.064320 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.079073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.190197
Printed all double excitations greater than 0.061846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3068 %
Double Excitation Contribution : 9.6932 %
||T1||/||T2|| : 3.0523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.258873 |
| 2 3 | 2 1 | 15 | | 0.613806 |
| 3 2 | 1 1 | 9 | | -0.258862 |
| 3 2 | 2 1 | 10 | | 0.613780 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.071301 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.069750 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.071304 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078832 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.069753 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.190060
Printed all double excitations greater than 0.062268
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= 0.259079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257880 7.017272
2 0.259398 7.058588
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= 0.259398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257879 7.017243
2 0.259397 7.058561
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.898352175112819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6588 %
Double Excitation Contribution : 9.3412 %
||T1||/||T2|| : 3.1153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.617697 |
| 2 3 | 2 1 | 15 | | 0.250180 |
| 3 2 | 1 1 | 9 | | 0.617697 |
| 3 2 | 2 1 | 10 | | 0.250180 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.068857 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.063896 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078104 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.061679 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068554 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.068857 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.061679 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068554 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.063896 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190430
Printed all double excitations greater than 0.061127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8774 %
Double Excitation Contribution : 9.1226 %
||T1||/||T2|| : 3.1562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.619211 |
| 2 3 | 2 1 | 15 | | -0.248985 |
| 3 2 | 1 1 | 9 | | 0.619211 |
| 3 2 | 2 1 | 10 | | 0.248985 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.068900 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.061714 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.077595 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.061714 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.068678 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.068900 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.061714 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068678 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.061714 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.190659
Printed all double excitations greater than 0.060407
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257881 7.017311
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.899868080215512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6633 %
Double Excitation Contribution : 9.3367 %
||T1||/||T2|| : 3.1161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.617703 |
| 2 3 | 2 1 | 15 | | 0.250201 |
| 3 2 | 1 1 | 9 | | 0.617703 |
| 3 2 | 2 1 | 10 | | 0.250201 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.068831 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.063851 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078089 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.061646 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068538 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.068831 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.061646 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068538 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.063851 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190435
Printed all double excitations greater than 0.061112
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.359329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2558037103 6.9607730445
2 0.2587989376 7.0422773243
3 0.3576763734 9.7328692201
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.901945800746233
@@ 4 2 -106.898950573481770
@@ 4 3 -106.800073137663034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7728 %
Double Excitation Contribution (+/-): 0.7796 % / 2.4476 %
||T1||/||T2|| : 5.4760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.633482 |
| 2 3 | 2 1 | 15 | | 0.264647 |
| 3 2 | 1 1 | 9 | | 0.633482 |
| 3 2 | 2 1 | 10 | | 0.264647 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.036448 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040448 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.036448 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196746
Printed all double excitations greater than 0.035929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6589 %
Double Excitation Contribution (+/-): 0.8111 % / 2.5300 %
||T1||/||T2|| : 5.3787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.638279 |
| 2 3 | 2 1 | 15 | | 0.257159 |
| 3 2 | 1 1 | 9 | | -0.638279 |
| 3 2 | 2 1 | 10 | | -0.257159 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.036856 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.041237 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.036856 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.041237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196630
Printed all double excitations greater than 0.036557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3684 %
Double Excitation Contribution (+/-): 1.0952 % / 2.5365 %
||T1||/||T2|| : 5.1513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.274710 |
| 2 3 | 2 1 | 15 | | 0.629513 |
| 3 2 | 1 1 | 9 | | -0.274713 |
| 3 2 | 2 1 | 10 | | 0.629520 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.040593 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.039871 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.040593 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.039871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196335
Printed all double excitations greater than 0.038114
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= 0.357676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255790 6.960408
2 0.258799 7.042287
3 0.357689 9.733208
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.800060703199264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7731 %
Double Excitation Contribution (+/-): 0.7795 % / 2.4475 %
||T1||/||T2|| : 5.4762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.633470 |
| 2 3 | 2 1 | 15 | | 0.264677 |
| 3 2 | 1 1 | 9 | | 0.633470 |
| 3 2 | 2 1 | 10 | | 0.264677 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.036444 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040445 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.036444 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196747
Printed all double excitations greater than 0.035927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6616 %
Double Excitation Contribution (+/-): 0.8103 % / 2.5281 %
||T1||/||T2|| : 5.3810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.638289 |
| 2 3 | 2 1 | 15 | | 0.257170 |
| 3 2 | 1 1 | 9 | | -0.638289 |
| 3 2 | 2 1 | 10 | | -0.257170 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.036833 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.041221 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.036833 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.041221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196633
Printed all double excitations greater than 0.036542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3719 %
Double Excitation Contribution (+/-): 1.0939 % / 2.5342 %
||T1||/||T2|| : 5.1539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.274729 |
| 2 3 | 2 1 | 15 | | 0.629519 |
| 3 2 | 1 1 | 9 | | -0.274732 |
| 3 2 | 2 1 | 10 | | 0.629526 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.040562 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.039859 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.040561 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.039858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196338
Printed all double excitations greater than 0.038095
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= 0.258799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256069 6.967980
2 0.259114 7.050859
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= 0.259114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256071 6.968049
2 0.259117 7.050928
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.898632674921188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9445 %
Double Excitation Contribution (+/-): 0.7349 % / 2.3206 %
||T1||/||T2|| : 5.6328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.634045 |
| 2 3 | 2 1 | 15 | | 0.264791 |
| 3 2 | 1 1 | 9 | | 0.634045 |
| 3 2 | 2 1 | 10 | | 0.264791 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.035301 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039615 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.035301 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196921
Printed all double excitations greater than 0.034960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8319 %
Double Excitation Contribution (+/-): 0.7639 % / 2.4042 %
||T1||/||T2|| : 5.5285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.638880 |
| 2 3 | 2 1 | 15 | | 0.257267 |
| 3 2 | 1 1 | 9 | | -0.638880 |
| 3 2 | 2 1 | 10 | | -0.257267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.035674 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.040395 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.035674 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035598
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256073 6.968088
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.901676969103434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9484 %
Double Excitation Contribution (+/-): 0.7339 % / 2.3178 %
||T1||/||T2|| : 5.6364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.634060 |
| 2 3 | 2 1 | 15 | | 0.264795 |
| 3 2 | 1 1 | 9 | | 0.634060 |
| 3 2 | 2 1 | 10 | | 0.264795 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.035272 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039588 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.035272 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196925
Printed all double excitations greater than 0.034938
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9381999201
Total MP2 energy: -107.1541907729
Total CC2 energy: -107.1593783705
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1750288 | 4.76278 | 38414.375 | 91.29 |
| ^1A1 | 2 | 0.2267583 | 6.17041 | 49767.692 | 92.23 |
| ^1A1 | 3 | 0.2316694 | 6.30405 | 50845.562 | 90.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1736951 | 4.72648 | 38121.661 | 96.61 |
| ^3A1 | 2 | 0.2225520 | 6.05595 | 48844.523 | 97.28 |
| ^3A1 | 3 | 0.2260265 | 6.15049 | 49607.080 | 97.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1609891 | 4.38074 | 35333.018 | 90.97 |
| ^1B1 | 2 | 0.2416320 | 6.57514 | 53032.085 | 91.62 |
| ^1B1 | 3 | 0.2527106 | 6.87661 | 55463.574 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1607407 | 4.37398 | 35278.515 | 96.71 |
| ^3B1 | 2 | 0.2407116 | 6.55010 | 52830.086 | 96.93 |
| ^3B1 | 3 | 0.2489230 | 6.77354 | 54632.293 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1609891 | 4.38074 | 35333.018 | 90.97 |
| ^1B2 | 2 | 0.2416320 | 6.57514 | 53032.085 | 91.62 |
| ^1B2 | 3 | 0.2527106 | 6.87661 | 55463.574 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1607407 | 4.37398 | 35278.515 | 96.71 |
| ^3B2 | 2 | 0.2407116 | 6.55010 | 52830.086 | 96.93 |
| ^3B2 | 3 | 0.2489230 | 6.77354 | 54632.293 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2267591 | 6.17043 | 49767.861 | 91.26 |
| ^1A2 | 2 | 0.2284315 | 6.21594 | 50134.929 | 91.69 |
| ^1A2 | 3 | 0.3243110 | 8.82495 | 71178.030 | 91.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2260267 | 6.15050 | 49607.123 | 97.11 |
| ^3A2 | 2 | 0.2279045 | 6.20160 | 50019.245 | 96.94 |
| ^3A2 | 3 | 0.3240188 | 8.81700 | 71113.907 | 96.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9843495981
2 ^1A1 -106.9326200797
3 ^1A1 -106.9277089418
1 ^3A1 -106.9856833028
2 ^3A1 -106.9368263485
3 ^3A1 -106.9333518832
1 ^1B1 -106.9983892923
2 ^1B1 -106.9177464087
3 ^1B1 -106.9066677301
1 ^3B1 -106.9986376273
2 ^3B1 -106.9186667832
3 ^3B1 -106.9104553271
1 ^1B2 -106.9983892923
2 ^1B2 -106.9177464087
3 ^1B2 -106.9066677301
1 ^3B2 -106.9986376273
2 ^3B2 -106.9186667832
3 ^3B2 -106.9104553271
1 ^1A2 -106.9326193088
2 ^1A2 -106.9309468247
3 ^1A2 -106.8350673994
1 ^3A2 -106.9333516848
2 ^3A2 -106.9314739201
3 ^3A2 -106.8353595680
Total SCF energy: -106.9381999201
Total RSTAR energy: -107.1593783705
Total CCSD energy: -107.1535955826
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2161592 | 5.88199 | 47441.471 | 95.31 |
| ^1A1 | 2 | 0.2585984 | 7.03682 | 56755.787 | 95.30 |
| ^1A1 | 3 | 0.2776771 | 7.55598 | 60943.086 | 95.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2119333 | 5.76700 | 46513.983 | 98.39 |
| ^3A1 | 2 | 0.2504172 | 6.81420 | 54960.229 | 98.58 |
| ^3A1 | 3 | 0.2556440 | 6.95643 | 56107.375 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1988157 | 5.41005 | 43634.993 | 95.04 |
| ^1B1 | 2 | 0.2760034 | 7.51043 | 60575.734 | 95.26 |
| ^1B1 | 3 | 0.2849531 | 7.75397 | 62539.983 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1965283 | 5.34781 | 43132.980 | 98.37 |
| ^3B1 | 2 | 0.2734476 | 7.44089 | 60014.811 | 98.46 |
| ^3B1 | 3 | 0.2798784 | 7.61588 | 61426.208 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1988157 | 5.41005 | 43634.993 | 95.04 |
| ^1B2 | 2 | 0.2760034 | 7.51043 | 60575.734 | 95.26 |
| ^1B2 | 3 | 0.2849531 | 7.75397 | 62539.983 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1965283 | 5.34781 | 43132.980 | 98.37 |
| ^3B2 | 2 | 0.2734476 | 7.44089 | 60014.811 | 98.46 |
| ^3B2 | 3 | 0.2798784 | 7.61588 | 61426.208 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2585981 | 7.03681 | 56755.718 | 94.95 |
| ^1A2 | 2 | 0.2598604 | 7.07116 | 57032.756 | 95.22 |
| ^1A2 | 3 | 0.3603815 | 9.80648 | 79094.602 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2556392 | 6.95630 | 56106.323 | 98.49 |
| ^3A2 | 2 | 0.2593503 | 7.05728 | 56920.814 | 98.41 |
| ^3A2 | 3 | 0.3593290 | 9.77784 | 78863.604 | 98.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9374363352
2 ^1A1 -106.8949971857
3 ^1A1 -106.8759184478
1 ^3A1 -106.9416622790
2 ^3A1 -106.9031783532
3 ^3A1 -106.8979515705
1 ^1B1 -106.9547799240
2 ^1B1 -106.8775922289
3 ^1B1 -106.8686424491
1 ^3B1 -106.9570672649
2 ^3B1 -106.8801479824
3 ^3B1 -106.8737171824
1 ^1B2 -106.9547799240
2 ^1B2 -106.8775922289
3 ^1B2 -106.8686424491
1 ^3B2 -106.9570672649
2 ^3B2 -106.8801479824
3 ^3B2 -106.8737171824
1 ^1A2 -106.8949975014
2 ^1A2 -106.8937352256
3 ^1A2 -106.7932140579
1 ^3A2 -106.8979563631
2 ^3A2 -106.8942452688
3 ^3A2 -106.7942665605
Total SCF energy: -106.9381999201
Total RSTAR energy: -107.1535955826
Total CC3 energy: -107.1577495111
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2116014 | 5.75797 | 46441.144 | 90.13 |
| ^1A1 | 2 | 0.2578792 | 7.01725 | 56597.940 | 91.51 |
| ^1A1 | 3 | 0.2708706 | 7.37076 | 59449.227 | 88.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2089490 | 5.68579 | 45858.999 | 96.17 |
| ^3A1 | 2 | 0.2517191 | 6.84963 | 55245.956 | 97.11 |
| ^3A1 | 3 | 0.2560721 | 6.96808 | 56201.320 | 96.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1957868 | 5.32763 | 42970.236 | 90.18 |
| ^1B1 | 2 | 0.2742923 | 7.46387 | 60200.207 | 90.73 |
| ^1B1 | 3 | 0.2852440 | 7.76188 | 62603.821 | 90.97 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1944656 | 5.29168 | 42680.268 | 96.41 |
| ^3B1 | 2 | 0.2727045 | 7.42067 | 59851.724 | 96.68 |
| ^3B1 | 3 | 0.2807668 | 7.64005 | 61621.192 | 96.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1957868 | 5.32763 | 42970.236 | 90.18 |
| ^1B2 | 2 | 0.2742923 | 7.46387 | 60200.207 | 90.73 |
| ^1B2 | 3 | 0.2852440 | 7.76188 | 62603.821 | 90.97 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1944656 | 5.29168 | 42680.268 | 96.41 |
| ^3B2 | 2 | 0.2727045 | 7.42067 | 59851.724 | 96.68 |
| ^3B2 | 3 | 0.2807668 | 7.64005 | 61621.192 | 96.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2578814 | 7.01731 | 56598.431 | 90.66 |
| ^1A2 | 2 | 0.2593973 | 7.05856 | 56931.134 | 90.88 |
| ^1A2 | 3 | 0.3583250 | 9.75052 | 78643.247 | 90.31 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2560725 | 6.96809 | 56201.426 | 96.95 |
| ^3A2 | 2 | 0.2591168 | 7.05093 | 56869.572 | 96.83 |
| ^3A2 | 3 | 0.3576888 | 9.73321 | 78503.619 | 96.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9461480895
2 ^1A1 -106.8998703201
3 ^1A1 -106.8868788997
1 ^3A1 -106.9488005364
2 ^3A1 -106.9060304104
3 ^3A1 -106.9016774522
1 ^1B1 -106.9619627072
2 ^1B1 -106.8834571813
3 ^1B1 -106.8725055101
1 ^3B1 -106.9632838986
2 ^3B1 -106.8850449905
3 ^3B1 -106.8769827007
1 ^1B2 -106.9619627072
2 ^1B2 -106.8834571813
3 ^1B2 -106.8725055101
1 ^3B2 -106.9632838986
2 ^3B2 -106.8850449905
3 ^3B2 -106.8769827007
1 ^1A2 -106.8998680802
2 ^1A2 -106.8983521751
3 ^1A2 -106.7994245079
1 ^3A2 -106.9016769691
2 ^3A2 -106.8986326749
3 ^3A2 -106.8000607032
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 995.215 136.402
Date and time (Linux) : Wed Oct 9 16:45:18 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 minutes 35 seconds
Total wall time used in DALTON: 2 minutes 16 seconds
Date and time (Linux) : Wed Oct 9 16:45:18 2019
Host name : nazare076.cluster
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