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BSE-PES/Data/diatomics/LIF/DZ/lif_lif-30.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 16:42:11 2019
Host name : nazare072.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 3.000
*******************************************************************
*********** 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 0.80909068 Isotope 1
3 : 0.00000000 0.00000000 -2.19090932 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 -2.1909093222
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8090906778
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 : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.913317 0.000000 1.000000 0.000000
IC 12.913317 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 39136.27 MHz ( 1.305445 cm-1)
@ Nuclear repulsion energy : 9.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 Li px 4
18 Li px 7
19 Li dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 Li py 5
24 Li py 8
25 Li dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 Li dxy 11
30 F dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.70908813 1.80232214 6.01189955
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383097 -2.496950 -1.598498 -0.721150 -0.182008
-0.107498
Huckel EWMO eigenvalues for symmetry : 2
-0.735913 -0.124087
Huckel EWMO eigenvalues for symmetry : 3
-0.735913 -0.124087
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:42:11 2019
Host name : nazare072.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 -106.856448936 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.976857
@ MULPOP Li 0.74; F -0.74;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.924263399 7.76D-01 -6.78D-02 4 1 1 0
Virial theorem: -V/T = 2.013428
@ MULPOP Li 0.55; F -0.55;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.944591481 8.72D-02 -2.03D-02 4 1 1 0
Virial theorem: -V/T = 2.001862
@ MULPOP Li 0.61; F -0.61;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.945265390 1.51D-02 -6.74D-04 4 1 1 0
Virial theorem: -V/T = 2.000575
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.945316595 2.60D-03 -5.12D-05 4 1 1 0
Virial theorem: -V/T = 2.000618
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 6 -106.945318211 3.28D-04 -1.62D-06 4 1 1 0
Virial theorem: -V/T = 2.000638
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 7 -106.945318239 7.84D-05 -2.83D-08 4 1 1 0
Virial theorem: -V/T = 2.000641
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 8 -106.945318240 1.74D-05 -1.35D-09 4 1 1 0
Virial theorem: -V/T = 2.000640
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 9 -106.945318240 3.18D-06 -6.15D-11 4 1 1 0
Virial theorem: -V/T = 2.000640
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 10 -106.945318240 4.69D-07 -8.10D-13 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.945318240336 4.69D-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 -26.11131908 -2.44762022 -1.36948834 -0.48563953 -0.00306770
0.08721978 0.15234696 0.29301316 0.36490469 0.53298459
0.76620045 1.69023934 2.45443290 4.16457124 4.17026254
8.39380831
2 B1 -0.46147202 0.04943332 0.19074052 0.43711187 1.79089283
4.16315490
3 B2 -0.46147202 0.04943332 0.19074052 0.43711187 1.79089283
4.16315490
4 A2 0.36490469 4.16457124
E(LUMO) : -0.00306770 au (symmetry 1)
- E(HOMO) : -0.46147202 au (symmetry 2)
------------------------------------------
gap : 0.45840432 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.945318240336
@ Nuclear repulsion: 9.000000000000
@ Electronic energy: -115.945318240336
@ Final gradient norm: 0.000000469309
Date and time (Linux) : Wed Oct 9 16:42:11 2019
Host name : nazare072.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 0.0004 1.0014 0.0561 0.0698 -0.1518 -0.0950 -0.4471
2 Li :s 0.0010 0.0103 -0.0365 -0.1286 -0.0739 -0.0284 -1.3576
3 Li :s -0.0002 -0.0034 -0.0016 0.0587 0.8803 0.4151 1.5843
4 Li :pz 0.0008 -0.0071 -0.0399 -0.0801 -0.1974 -0.4392 0.6528
5 Li :pz -0.0002 0.0031 0.0044 0.0615 -0.4110 1.0847 -0.2839
6 Li :dxx -0.0002 -0.0022 0.0049 -0.0006 -0.0014 0.0664 -0.0284
7 Li :dyy -0.0002 -0.0022 0.0049 -0.0006 -0.0014 0.0664 -0.0284
8 Li :dzz 0.0002 -0.0033 -0.0051 0.0215 0.0258 -0.0647 -0.1716
9 F :s 1.0005 -0.0007 0.0097 0.0057 0.0005 -0.0087 -0.0011
10 F :s 0.0035 0.0198 -0.9427 0.0870 -0.0238 -0.1131 -0.0422
11 F :s -0.0021 0.0009 -0.0321 -0.0135 -0.0165 0.0543 0.0170
12 F :pz -0.0005 -0.0136 0.0328 0.9123 0.0315 -0.0149 -0.0311
13 F :pz 0.0006 0.0042 0.0101 0.0782 0.0095 -0.0863 -0.0005
Orbital 8 9 10 11 12 13 14
1 Li :s -0.2701 0.0000 -0.2715 -1.0447 0.4085 0.5216 -0.0000
2 Li :s -0.7783 0.0000 -0.6803 -4.2523 0.9102 1.3658 0.0000
3 Li :s 0.7861 -0.0000 0.4212 -0.2471 -0.2000 -0.2207 -0.0000
4 Li :pz -0.7797 -0.0000 -1.3049 -0.2731 0.1507 1.0703 -0.0000
5 Li :pz 0.4921 0.0000 0.3919 0.1427 -0.1709 -0.2749 -0.0000
6 Li :dxx -0.2618 -0.4999 0.2293 1.1486 -0.1196 -0.2911 -0.0200
7 Li :dyy -0.2618 0.4999 0.2293 1.1486 -0.1196 -0.2911 0.0200
8 Li :dzz 0.2752 -0.0000 -0.7755 1.0758 -0.2508 0.2152 0.0000
9 F :s 0.0038 0.0000 -0.0703 -0.0054 -0.0484 0.7452 -0.0000
10 F :s 0.1238 0.0000 0.1393 0.0736 -0.2263 3.0237 -0.0000
11 F :s 0.0015 0.0000 1.2849 0.1283 0.2868 -4.7610 0.0000
12 F :pz -0.2091 -0.0000 -0.0120 -0.1072 -1.3815 -0.1921 0.0000
13 F :pz -0.1006 0.0000 -0.2355 -0.2885 1.8051 0.5102 -0.0000
14 F :dxx -0.0011 -0.0031 -0.0278 -0.0007 -0.0163 0.1488 0.5003
15 F :dyy -0.0011 0.0031 -0.0278 -0.0007 -0.0163 0.1488 -0.5003
16 F :dzz 0.0020 0.0000 -0.0219 -0.0060 -0.0076 0.1564 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1294 0.0209 -1.2385 -0.4498 -0.3344 0.0746
2 Li :px 0.0074 -1.0070 0.7877 0.1372 0.0666 -0.0339
3 Li :dxz -0.0668 0.1016 0.2649 -1.0862 -0.3934 0.0707
4 F :px -0.9065 0.1028 0.1380 0.2803 -1.3915 0.0508
5 F :px -0.0480 0.0082 0.0199 0.2970 1.9187 -0.0955
6 F :dxz 0.0079 -0.0001 0.0040 0.0039 0.0176 1.0017
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1294 0.0209 -1.2385 -0.4498 -0.3344 0.0746
2 Li :py 0.0074 -1.0070 0.7877 0.1372 0.0666 -0.0339
3 Li :dyz -0.0668 0.1016 0.2649 -1.0862 -0.3934 0.0707
4 F :py -0.9065 0.1028 0.1380 0.2803 -1.3915 0.0508
5 F :py -0.0480 0.0082 0.0199 0.2970 1.9187 -0.0955
6 F :dyz 0.0079 -0.0001 0.0040 0.0039 0.0176 1.0017
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9998 -0.0400
2 F :dxy -0.0061 1.0006
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 16:42:11 2019
Host name : nazare072.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 : -107.1601155223202255
Iter. 1: Coupled cluster CC2 energy : -107.1598526601878092
Iter. 2: Coupled cluster CC2 energy : -107.1631135060817144
Iter. 3: Coupled cluster CC2 energy : -107.1645163159321612
Iter. 4: Coupled cluster CC2 energy : -107.1646205273261643
Iter. 5: Coupled cluster CC2 energy : -107.1646144866711836
Iter. 6: Coupled cluster CC2 energy : -107.1646292673484595
Iter. 7: Coupled cluster CC2 energy : -107.1646355150845125
Iter. 8: Coupled cluster CC2 energy : -107.1646343821784910
Iter. 9: Coupled cluster CC2 energy : -107.1646340486466471
Iter. 10: Coupled cluster CC2 energy : -107.1646339721346095
Iter. 11: Coupled cluster CC2 energy : -107.1646337003665650
Iter. 12: Coupled cluster CC2 energy : -107.1646336135168269
Iter. 13: Coupled cluster CC2 energy : -107.1646336465068146
Iter. 14: Coupled cluster CC2 energy : -107.1646336555414933
CC2 energy converged to within 0.10D-07 is -107.164633655541
Final 2-norm of the CC vector function: 6.56588140D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9453182403
Total MP2 energy: -107.1601155223
Total CC2 energy: -107.1646336555
+--------------------------------------------+
! 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. 49
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1936738378 5.2701332116
2 0.2516511115 6.8477750828
3 0.2582591524 7.0275890216
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.970959817750298
@@ 1 2 -106.912982544007932
@@ 1 3 -106.906374503144050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8239 %
Double Excitation Contribution : 8.1761 %
||T1||/||T2|| : 3.3512
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 | | 0.896793 |
| 1 1 | 2 4 | 38 | | 0.284939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.102330 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.075935 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.076718 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.076672 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.092400 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.060068 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.076718 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.076672 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.092400 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.060068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.191650
Printed all double excitations greater than 0.057188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7455 %
Double Excitation Contribution : 7.2545 %
||T1||/||T2|| : 3.5756
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 | | -0.642812 |
| 2 2 | 2 1 | 50 | | -0.213457 |
| 3 3 | 1 1 | 54 | | 0.642812 |
| 3 3 | 2 1 | 55 | | 0.213457 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | 0.058230 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.058230 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | 0.062211 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.074986 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.074147 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062558 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062558 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.062211 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.074986 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.074147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.192609
Printed all double excitations greater than 0.053868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1143 %
Double Excitation Contribution : 8.8857 %
||T1||/||T2|| : 3.2022
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 | | 0.654524 |
| 3 3 | 1 1 | 54 | | 0.654524 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.064398 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.072898 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.073989 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.110291 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.061990 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.063207 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.061990 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.063207 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.064398 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.072898 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.073989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.190908
Printed all double excitations greater than 0.059618
--------------------------
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. 49
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1925239765 5.2388438934
2 0.2462991750 6.7021414829
3 0.2503552789 6.8125136837
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.972109679070471
@@ 1 2 -106.918334480491737
@@ 1 3 -106.914278376621709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7259 %
Double Excitation Contribution (+/-): 1.2228 % / 2.0513 %
||T1||/||T2|| : 5.4353
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 | | 0.914150 |
| 1 1 | 2 4 | 38 | | 0.300891 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.049069 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.038981 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.038719 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.038733 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.043483 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.047010 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.038719 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.038733 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.043483 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.047010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5168 %
Double Excitation Contribution (+/-): 1.1062 % / 1.3771 %
||T1||/||T2|| : 6.2666
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 | | 0.645113 |
| 2 2 | 2 1 | 50 | | 0.242368 |
| 3 3 | 1 1 | 54 | | 0.645113 |
| 3 3 | 2 1 | 55 | | 0.242368 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035231 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.048267 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.035231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197501
Printed all double excitations greater than 0.031516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3518 %
Double Excitation Contribution (+/-): 0.7456 % / 1.9026 %
||T1||/||T2|| : 6.0632
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 | | 0.653874 |
| 2 2 | 2 1 | 50 | | 0.227445 |
| 3 3 | 1 1 | 54 | | -0.653874 |
| 3 3 | 2 1 | 55 | | -0.227445 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036375 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.053915 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.032587 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.032587 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032546
*******************************************************************************
--------------------------
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 0.1844927431 5.0203029176
2 0.2619878568 7.1290522286
3 0.2756379031 7.5004888841
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.980140912400799
@@ 2 2 -106.902645798781421
@@ 2 3 -106.888995752439811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6497 %
Double Excitation Contribution : 8.3503 %
||T1||/||T2|| : 3.3130
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 | | 0.894719 |
| 1 2 | 2 1 | 22 | | 0.288493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.085045 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.065897 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.090422 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.091186 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.103029 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.064648 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.075888 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.076531 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.089954 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.058279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.191468
Printed all double excitations greater than 0.057794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1161 %
Double Excitation Contribution : 7.8839 %
||T1||/||T2|| : 3.4182
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 | | 0.904409 |
| 2 1 | 2 4 | 17 | | 0.306342 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.083264 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.073862 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.092827 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060079 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.075754 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.070887 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.091055 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060069 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.097537 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.075737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.191954
Printed all double excitations greater than 0.056157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5010 %
Double Excitation Contribution : 7.4990 %
||T1||/||T2|| : 3.5121
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 | | -0.253039 |
| 1 2 | 2 1 | 22 | | 0.879571 |
| 1 2 | 3 1 | 23 | | 0.251290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.065006 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.082286 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.073140 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.099472 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.064491 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.069034 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.062506 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.083426 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.058226 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.074591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.192355
Printed all double excitations greater than 0.054769
*******************************************************************************
--------------------------
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 0.1841340928 5.0105435446
2 0.2609008469 7.0994731852
3 0.2719725613 7.4007498609
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.980499562770220
@@ 2 2 -106.903732808658532
@@ 2 3 -106.892661094213253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9873 %
Double Excitation Contribution (+/-): 0.9510 % / 2.0617 %
||T1||/||T2|| : 5.6739
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 | | 0.914403 |
| 1 2 | 2 1 | 22 | | 0.311210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.043216 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.041906 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.042232 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.039588 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.052371 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.038702 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.039043 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.042509 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.045933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196964
Printed all double excitations greater than 0.034714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0348 %
Double Excitation Contribution (+/-): 1.0061 % / 1.9591 %
||T1||/||T2|| : 5.7205
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 | | 0.921884 |
| 2 1 | 2 4 | 17 | | 0.326564 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.036605 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.035899 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.043186 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.046780 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.035153 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.038493 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.036044 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.042699 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.046305 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.048925 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.038775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197012
Printed all double excitations greater than 0.034440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2804 %
Double Excitation Contribution (+/-): 0.8574 % / 1.8622 %
||T1||/||T2|| : 5.9808
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 | | -0.274444 |
| 1 2 | 2 1 | 22 | | 0.886977 |
| 1 2 | 3 1 | 23 | | 0.268869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.038127 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.036250 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.046399 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.034508 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036879 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.041816 |
| 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.034658 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.037554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197262
Printed all double excitations greater than 0.032982
*******************************************************************************
--------------------------
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 0.1844927431 5.0203029176
2 0.2619878568 7.1290522286
3 0.2756379031 7.5004888841
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.980140912400799
@@ 3 2 -106.902645798781421
@@ 3 3 -106.888995752439811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6497 %
Double Excitation Contribution : 8.3503 %
||T1||/||T2|| : 3.3130
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 | | 0.894719 |
| 1 3 | 2 1 | 24 | | 0.288493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.089954 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.058279 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.090422 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.091186 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.103029 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.064648 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.085045 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.065897 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.075888 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.076531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.191468
Printed all double excitations greater than 0.057794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1161 %
Double Excitation Contribution : 7.8839 %
||T1||/||T2|| : 3.4182
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 | | 0.904409 |
| 3 1 | 2 4 | 17 | | 0.306342 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.075754 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.070887 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.091055 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060069 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.083264 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.073862 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.092827 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060079 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.097537 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.075737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.191954
Printed all double excitations greater than 0.056157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5010 %
Double Excitation Contribution : 7.4990 %
||T1||/||T2|| : 3.5121
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 | | -0.253039 |
| 1 3 | 2 1 | 24 | | 0.879571 |
| 1 3 | 3 1 | 25 | | 0.251290 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.074591 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.065006 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.069034 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.062506 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.083426 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.058226 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.082286 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.073140 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.099472 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.064491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.192355
Printed all double excitations greater than 0.054769
*******************************************************************************
--------------------------
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 0.1841340928 5.0105435446
2 0.2609008469 7.0994731852
3 0.2719725613 7.4007498609
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.980499562770234
@@ 3 2 -106.903732808658532
@@ 3 3 -106.892661094213253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9873 %
Double Excitation Contribution (+/-): 0.9510 % / 2.0617 %
||T1||/||T2|| : 5.6739
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 | | 0.914403 |
| 1 3 | 2 1 | 24 | | 0.311210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.045933 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.041906 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.042232 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.052371 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.043216 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.038702 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.039043 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.039588 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.042509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196964
Printed all double excitations greater than 0.034714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0348 %
Double Excitation Contribution (+/-): 1.0061 % / 1.9591 %
||T1||/||T2|| : 5.7205
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 | | 0.921884 |
| 3 1 | 2 4 | 17 | | 0.326564 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.038493 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.036044 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.046305 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.036605 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.035899 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043186 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.046780 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.048925 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.038775 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.042699 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.035153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197012
Printed all double excitations greater than 0.034440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2804 %
Double Excitation Contribution (+/-): 0.8574 % / 1.8622 %
||T1||/||T2|| : 5.9808
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 | | -0.274444 |
| 1 3 | 2 1 | 24 | | 0.886977 |
| 1 3 | 3 1 | 25 | | 0.268869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.037554 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.034508 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.041816 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.038127 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.036250 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.046399 |
| 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.034658 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197262
Printed all double excitations greater than 0.032982
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2516519770 6.8477986336
2 0.2532386062 6.8909730107
3 0.3506565086 9.5418489817
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.912981678533058
@@ 4 2 -106.911395049320774
@@ 4 3 -106.813977146923762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9279 %
Double Excitation Contribution : 8.0721 %
||T1||/||T2|| : 3.3747
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 | | 0.639981 |
| 2 3 | 2 1 | 15 | | 0.212518 |
| 3 2 | 1 1 | 9 | | 0.639963 |
| 3 2 | 2 1 | 10 | | 0.212511 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.057978 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.065036 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.058963 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.072221 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.058814 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.063893 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.057976 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.058812 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063892 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.065038 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.058964 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.072223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.191758
Printed all double excitations greater than 0.056823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3131 %
Double Excitation Contribution : 7.6869 %
||T1||/||T2|| : 3.4654
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 | | -0.641969 |
| 2 3 | 2 1 | 15 | | -0.210948 |
| 3 2 | 1 1 | 9 | | 0.642019 |
| 3 2 | 2 1 | 10 | | 0.210964 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.058219 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.057737 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.057104 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.071982 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.057732 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.064120 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.058223 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.057737 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.064124 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.057732 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.057099 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.192159
Printed all double excitations greater than 0.055450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0108 %
Double Excitation Contribution : 7.9892 %
||T1||/||T2|| : 3.3937
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 | | -0.210949 |
| 2 3 | 2 1 | 15 | | 0.640377 |
| 3 2 | 1 1 | 9 | | -0.210925 |
| 3 2 | 2 1 | 10 | | 0.640304 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.057734 |
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.058525 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.063160 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.057740 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.063483 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.070735 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.058531 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.063167 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.063488 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.070743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.191845
Printed all double excitations greater than 0.056530
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2503555064 6.8125198751
2 0.2526902640 6.8760518591
3 0.3496766953 9.5151869044
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.914278149092340
@@ 4 2 -106.911943391569096
@@ 4 3 -106.814956960266386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3519 %
Double Excitation Contribution (+/-): 0.7456 % / 1.9025 %
||T1||/||T2|| : 6.0632
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 | | 0.653865 |
| 2 3 | 2 1 | 15 | | 0.227437 |
| 3 2 | 1 1 | 9 | | 0.653885 |
| 3 2 | 2 1 | 10 | | 0.227444 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036469 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1916 %
Double Excitation Contribution (+/-): 0.7727 % / 2.0357 %
||T1||/||T2|| : 5.8828
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 | | 0.658155 |
| 2 3 | 2 1 | 15 | | 0.217919 |
| 3 2 | 1 1 | 9 | | -0.658089 |
| 3 2 | 2 1 | 10 | | -0.217898 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037136 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.037140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197172
Printed all double excitations greater than 0.033517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1212 %
Double Excitation Contribution (+/-): 0.8808 % / 1.9980 %
||T1||/||T2|| : 5.8084
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 | | -0.226358 |
| 2 3 | 2 1 | 15 | | 0.652690 |
| 3 2 | 1 1 | 9 | | -0.226417 |
| 3 2 | 2 1 | 10 | | 0.652871 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.035426 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.035416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197100
Printed all double excitations greater than 0.033934
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 : -107.1646336555414933
Iter. 1: Coupled cluster CCSD energy : -107.1561852261124983
Iter. 2: Coupled cluster CCSD energy : -107.1584891301061901
Iter. 3: Coupled cluster CCSD energy : -107.1599494674870101
Iter. 4: Coupled cluster CCSD energy : -107.1598176790792820
Iter. 5: Coupled cluster CCSD energy : -107.1597529873429835
Iter. 6: Coupled cluster CCSD energy : -107.1597191696567961
Iter. 7: Coupled cluster CCSD energy : -107.1597047053935938
Iter. 8: Coupled cluster CCSD energy : -107.1597011508461179
Iter. 9: Coupled cluster CCSD energy : -107.1597020976823273
Iter. 10: Coupled cluster CCSD energy : -107.1597023279973655
Iter. 11: Coupled cluster CCSD energy : -107.1597025428119991
Iter. 12: Coupled cluster CCSD energy : -107.1597025445545768
CCSD energy converged to within 0.10D-07 is -107.159702544555
Final 2-norm of the CC vector function: 2.49557878D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9453182403
Total RSTAR energy: -107.1646336555
Total CCSD energy: -107.1597025446
+--------------------------------------------+
! 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 0.2344536525 6.3798084171
2 0.2807116534 7.6385526516
3 0.3001298932 8.1669498356
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.925248892073938
@@ 1 2 -106.878990891201468
@@ 1 3 -106.859572651397556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4293 %
Double Excitation Contribution : 4.5707 %
||T1||/||T2|| : 4.5693
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 | | 0.894314 |
| 1 1 | 2 4 | 38 | | 0.338042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.068627 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070750 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.046026 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.065748 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050734 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.046026 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.065748 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195376
Printed all double excitations greater than 0.042758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3708 %
Double Excitation Contribution : 4.6292 %
||T1||/||T2|| : 4.5390
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 | | -0.633523 |
| 2 2 | 2 1 | 50 | | -0.256690 |
| 3 3 | 1 1 | 54 | | 0.633523 |
| 3 3 | 2 1 | 55 | | 0.256690 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.054532 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.064366 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | -0.045663 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.054532 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.064366 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.045663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195316
Printed all double excitations greater than 0.043031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1392 %
Double Excitation Contribution : 4.8608 %
||T1||/||T2|| : 4.4241
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 | | 0.664577 |
| 3 3 | 1 1 | 54 | | 0.664577 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.049774 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.061798 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.047350 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.059365 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.047134 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.047134 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.049774 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.061798 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.047350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.195079
Printed all double excitations greater than 0.044095
--------------------------
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 0.2313776905 6.2961072345
2 0.2714122966 7.3855042821
3 0.2773511645 7.5471090986
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.928324854027991
@@ 1 2 -106.888290247954970
@@ 1 3 -106.882351380043559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3856 %
Double Excitation Contribution (+/-): 0.4977 % / 1.1167 %
||T1||/||T2|| : 7.8067
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 | | 0.894374 |
| 1 1 | 2 4 | 38 | | 0.352070 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.031287 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.035316 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.027615 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.033001 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | (-) 1363 | 0.025443 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.027615 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.033001 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | (-) 1633 | 0.025443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6436 %
Double Excitation Contribution (+/-): 0.5247 % / 0.8317 %
||T1||/||T2|| : 8.5277
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 | | 0.621264 |
| 2 2 | 2 1 | 50 | | 0.286893 |
| 3 3 | 1 1 | 54 | | 0.621264 |
| 3 3 | 2 1 | 55 | | 0.286893 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.025392 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.024694 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.025392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5460 %
Double Excitation Contribution (+/-): 0.3186 % / 1.1354 %
||T1||/||T2|| : 8.2325
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 | | 0.635898 |
| 2 2 | 2 1 | 50 | | 0.273214 |
| 3 3 | 1 1 | 54 | | -0.635898 |
| 3 3 | 2 1 | 55 | | -0.273214 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.026616 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.029153 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.025507 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.025507 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.026616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024117
*******************************************************************************
--------------------------
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 0.2191573190 5.9635740085
2 0.2968390840 8.0774023624
3 0.3057352353 8.3194789555
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.940545225601085
@@ 2 2 -106.862863460586340
@@ 2 3 -106.853967309207789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1246 %
Double Excitation Contribution : 4.8754 %
||T1||/||T2|| : 4.4171
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 | | 0.894978 |
| 1 2 | 2 1 | 22 | | 0.332465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.054462 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.053628 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.051092 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.059411 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.083906 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.064801 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.047047 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.065829 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.049725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195064
Printed all double excitations greater than 0.044161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4171 %
Double Excitation Contribution : 4.5829 %
||T1||/||T2|| : 4.5629
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 | | 0.890944 |
| 2 1 | 2 4 | 17 | | 0.375644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.045732 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.047094 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.067073 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050643 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.043856 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.064546 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.049957 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.064571 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4011 %
Double Excitation Contribution : 4.5989 %
||T1||/||T2|| : 4.5546
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 | | -0.294416 |
| 1 2 | 2 1 | 22 | | 0.863548 |
| 1 2 | 3 1 | 23 | | 0.301971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.052334 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.048466 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.051400 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.080478 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.064160 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.060364 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.049256 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.046714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195347
Printed all double excitations greater than 0.042890
*******************************************************************************
--------------------------
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 0.2167475599 5.8980011301
2 0.2942864339 8.0079412207
3 0.3008828555 8.1874389828
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.942954984614175
@@ 2 2 -106.865416110652973
@@ 2 3 -106.858819689067815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4093 %
Double Excitation Contribution (+/-): 0.3979 % / 1.1928 %
||T1||/||T2|| : 7.8655
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 | | 0.897073 |
| 1 2 | 2 1 | 22 | | 0.363319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.027045 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | 0.026919 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.027944 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.041285 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.032345 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.027501 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.033221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4762 %
Double Excitation Contribution (+/-): 0.4182 % / 1.1056 %
||T1||/||T2|| : 8.0390
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 | | 0.891974 |
| 2 1 | 2 4 | 17 | | 0.398677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.025360 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.032703 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025100 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.027146 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.032495 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025059 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.031778 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.034868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5101 %
Double Excitation Contribution (+/-): 0.3659 % / 1.1240 %
||T1||/||T2|| : 8.1313
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 | | -0.329009 |
| 1 2 | 2 1 | 22 | | 0.852611 |
| 1 2 | 3 1 | 23 | | 0.317810 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | 0.025929 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.024948 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.037020 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.031187 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.030172 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | (-) 1275 | -0.024474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024412
*******************************************************************************
--------------------------
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 0.2191573190 5.9635740085
2 0.2968390840 8.0774023624
3 0.3057352353 8.3194789555
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.940545225601085
@@ 3 2 -106.862863460586340
@@ 3 3 -106.853967309207789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1246 %
Double Excitation Contribution : 4.8754 %
||T1||/||T2|| : 4.4171
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 | | 0.894978 |
| 1 3 | 2 1 | 24 | | 0.332465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.065829 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.049725 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.051092 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.059411 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.083906 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.064801 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.054462 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.053628 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.047047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195064
Printed all double excitations greater than 0.044161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4171 %
Double Excitation Contribution : 4.5829 %
||T1||/||T2|| : 4.5629
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 | | 0.890944 |
| 3 1 | 2 4 | 17 | | 0.375644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.043856 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.064546 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.049957 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.045732 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.047094 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.067073 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050643 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.064571 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4011 %
Double Excitation Contribution : 4.5989 %
||T1||/||T2|| : 4.5546
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 | | -0.294416 |
| 1 3 | 2 1 | 24 | | 0.863548 |
| 1 3 | 3 1 | 25 | | 0.301971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.046714 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.052334 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.060364 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.049256 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.048466 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.051400 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.080478 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.064160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195347
Printed all double excitations greater than 0.042890
*******************************************************************************
--------------------------
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 0.2167475599 5.8980011301
2 0.2942864339 8.0079412207
3 0.3008828555 8.1874389828
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.942954984614161
@@ 3 2 -106.865416110652973
@@ 3 3 -106.858819689067815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4093 %
Double Excitation Contribution (+/-): 0.3979 % / 1.1928 %
||T1||/||T2|| : 7.8655
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 | | 0.897073 |
| 1 3 | 2 1 | 24 | | 0.363319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.033221 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.027944 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.041285 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.032345 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.027045 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | 0.026919 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.027501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4762 %
Double Excitation Contribution (+/-): 0.4182 % / 1.1056 %
||T1||/||T2|| : 8.0390
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 | | 0.891974 |
| 3 1 | 2 4 | 17 | | 0.398677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.032495 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025059 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.025360 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.032703 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025100 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.031778 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.034868 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.027146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5101 %
Double Excitation Contribution (+/-): 0.3659 % / 1.1240 %
||T1||/||T2|| : 8.1313
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 | | -0.329009 |
| 1 3 | 2 1 | 24 | | 0.852611 |
| 1 3 | 3 1 | 25 | | 0.317810 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | 0.025929 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.030172 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | (-) 1386 | -0.024474 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.024948 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.037020 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.031187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024412
*******************************************************************************
--------------------------
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 0.2807116324 7.6385520822
2 0.2820495507 7.6749586915
3 0.3823859702 10.4052515505
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.878990912125488
@@ 4 2 -106.877652993812958
@@ 4 3 -106.777316574395229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0355 %
Double Excitation Contribution : 4.9645 %
||T1||/||T2|| : 4.3753
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 | | 0.632412 |
| 2 3 | 2 1 | 15 | | 0.256230 |
| 3 2 | 1 1 | 9 | | 0.632412 |
| 3 2 | 2 1 | 10 | | 0.256231 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.045295 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.058735 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.045295 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.047645 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.047645 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.058735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194972
Printed all double excitations greater than 0.044562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3209 %
Double Excitation Contribution : 4.6791 %
||T1||/||T2|| : 4.5135
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 | | -0.633698 |
| 2 3 | 2 1 | 15 | | -0.255892 |
| 3 2 | 1 1 | 9 | | 0.633699 |
| 3 2 | 2 1 | 10 | | 0.255893 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | -0.045115 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.057900 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.045115 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.047425 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.047425 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.057900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195265
Printed all double excitations greater than 0.043263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1575 %
Double Excitation Contribution : 4.8425 %
||T1||/||T2|| : 4.4329
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 | | -0.269067 |
| 2 3 | 2 1 | 15 | | 0.628530 |
| 3 2 | 1 1 | 9 | | -0.269054 |
| 3 2 | 2 1 | 10 | | 0.628499 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.048109 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.058777 |
| 2 1 3 1 | 3 8 1 3 | 16 32 | 1730 | 0.044327 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.048112 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.058779 |
| 4 2 1 2 | 1 1 3 1 | 5 49 | 2025 | 0.044329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195097
Printed all double excitations greater than 0.044011
*******************************************************************************
--------------------------
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 0.2773461449 7.5469725081
2 0.2814697633 7.6591818713
3 0.3807144478 10.3597671130
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.882356399650703
@@ 4 2 -106.878232781302415
@@ 4 3 -106.778988096769979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5459 %
Double Excitation Contribution (+/-): 0.3186 % / 1.1355 %
||T1||/||T2|| : 8.2323
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 | | 0.635897 |
| 2 3 | 2 1 | 15 | | 0.273212 |
| 3 2 | 1 1 | 9 | | 0.635897 |
| 3 2 | 2 1 | 10 | | 0.273211 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.028942 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.028942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4615 %
Double Excitation Contribution (+/-): 0.3302 % / 1.2082 %
||T1||/||T2|| : 7.9999
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 | | 0.643192 |
| 2 3 | 2 1 | 15 | | 0.261461 |
| 3 2 | 1 1 | 9 | | -0.643191 |
| 3 2 | 2 1 | 10 | | -0.261460 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029746 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.029746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4361 %
Double Excitation Contribution (+/-): 0.3768 % / 1.1872 %
||T1||/||T2|| : 7.9336
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 | | -0.289169 |
| 2 3 | 2 1 | 15 | | 0.630275 |
| 3 2 | 1 1 | 9 | | -0.289170 |
| 3 2 | 2 1 | 10 | | 0.630278 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.028704 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.028703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025011
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 : -107.1597025445545768
Iter. 1: Coupled cluster CC3 energy : -107.1638707673879196
Iter. 2: Coupled cluster CC3 energy : -107.1633247805455085
Iter. 3: Coupled cluster CC3 energy : -107.1634611045038525
Iter. 4: Coupled cluster CC3 energy : -107.1635138104196301
Iter. 5: Coupled cluster CC3 energy : -107.1635276046347229
Iter. 6: Coupled cluster CC3 energy : -107.1635267327667833
Iter. 7: Coupled cluster CC3 energy : -107.1635264274436423
Iter. 8: Coupled cluster CC3 energy : -107.1635264306829072
CC3 energy converged to within 0.10D-07 is -107.163526430683
Final 2-norm of the CC vector function: 9.81365863D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9453182403
Total RSTAR energy: -107.1597025446
Total CC3 energy: -107.1635264307
+--------------------------------------------+
! 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= 0.300130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2303188001 6.2672933599
2 0.2810307131 7.6472347099
3 0.2958822591 8.0513658327
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.933207630598886
@@ 1 2 -106.882495717548764
@@ 1 3 -106.867644171603260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4064 %
Double Excitation Contribution : 9.5936 %
||T1||/||T2|| : 3.0698
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 | | 0.873374 |
| 1 1 | 2 4 | 38 | | 0.318283 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.108129 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070777 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.083485 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.087468 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.103519 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.083485 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.087468 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.103519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.190165
Printed all double excitations greater than 0.061947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0621 %
Double Excitation Contribution : 7.9379 %
||T1||/||T2|| : 3.4055
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 | | -0.620793 |
| 2 2 | 2 1 | 50 | | -0.256066 |
| 3 3 | 1 1 | 54 | | 0.620793 |
| 3 3 | 2 1 | 55 | | 0.256066 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | 0.058294 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.058294 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | 0.057486 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.083272 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.084803 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062381 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062381 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.057486 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.083272 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.191898
Printed all double excitations greater than 0.056349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8918 %
Double Excitation Contribution : 10.1082 %
||T1||/||T2|| : 2.9821
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 | | 0.643667 |
| 3 3 | 1 1 | 54 | | 0.643667 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081892 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084449 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.115774 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074295 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.071595 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074295 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.071595 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.081892 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.189623
Printed all double excitations greater than 0.063587
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= 0.295882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230341 6.267909
2 0.281043 7.647572
3 0.295905 8.051980
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.867621590497464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4290 %
Double Excitation Contribution : 9.5710 %
||T1||/||T2|| : 3.0738
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 | | 0.873485 |
| 1 1 | 2 4 | 38 | | 0.318318 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.107994 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070790 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.083296 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.087312 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.103402 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.083296 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.087312 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.103402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.190188
Printed all double excitations greater than 0.061874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0734 %
Double Excitation Contribution : 7.9266 %
||T1||/||T2|| : 3.4082
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 | | -0.620842 |
| 2 2 | 2 1 | 50 | | -0.256063 |
| 3 3 | 1 1 | 54 | | 0.620842 |
| 3 3 | 2 1 | 55 | | 0.256063 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | 0.058232 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.058232 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | 0.057410 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.083189 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.084757 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062327 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062327 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.057410 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.083189 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.191910
Printed all double excitations greater than 0.056309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9150 %
Double Excitation Contribution : 10.0850 %
||T1||/||T2|| : 2.9859
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 | | 0.643752 |
| 3 3 | 1 1 | 54 | | 0.643752 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081781 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084382 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.115539 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074166 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.071520 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074166 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.071520 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.081781 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.189647
Printed all double excitations greater than 0.063514
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= 0.281043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230429 6.270300
2 0.281065 7.648175
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.882461155227986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5061 %
Double Excitation Contribution : 9.4939 %
||T1||/||T2|| : 3.0876
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 | | 0.873854 |
| 1 1 | 2 4 | 38 | | 0.318493 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.107539 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070841 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.082644 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.086765 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.102996 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.082644 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.086765 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.102996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.190269
Printed all double excitations greater than 0.061624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1130 %
Double Excitation Contribution : 7.8870 %
||T1||/||T2|| : 3.4175
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 | | -0.620997 |
| 2 2 | 2 1 | 50 | | -0.256074 |
| 3 3 | 1 1 | 54 | | 0.620997 |
| 3 3 | 2 1 | 55 | | 0.256074 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | 0.057994 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.057994 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | 0.057148 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.082876 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.084574 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062128 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062128 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.057148 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.082876 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.191951
Printed all double excitations greater than 0.056168
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230707 6.277844
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230706 6.277832
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.932820335172053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7523 %
Double Excitation Contribution : 9.2477 %
||T1||/||T2|| : 3.1327
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 | | 0.874848 |
| 1 1 | 2 4 | 38 | | 0.319538 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.106045 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070977 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.080538 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.084997 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.101664 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.080538 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.084997 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.101664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.190528
Printed all double excitations greater than 0.060820
--------------------------
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= 0.277351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2284083041 6.2153061209
2 0.2736788932 7.4471815122
3 0.2787494627 7.5851587265
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.935118126536054
@@ 1 2 -106.889847537512708
@@ 1 3 -106.884776968030735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1803 %
Double Excitation Contribution (+/-): 1.4462 % / 2.3735 %
||T1||/||T2|| : 5.0180
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 | | 0.890960 |
| 1 1 | 2 4 | 38 | | 0.336652 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.049838 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.039831 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.041737 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.041479 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.043820 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047008 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.052398 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.039831 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.041737 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.041479 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.043820 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047008 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.052398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196143
Printed all double excitations greater than 0.039088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4411 %
Double Excitation Contribution (+/-): 1.2191 % / 1.3397 %
||T1||/||T2|| : 6.1709
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 | | 0.619675 |
| 2 2 | 2 1 | 50 | | 0.285387 |
| 3 3 | 1 1 | 54 | | 0.619675 |
| 3 3 | 2 1 | 55 | | 0.285387 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034857 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.049339 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035192 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | -0.032452 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035192 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | -0.032452 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197425
Printed all double excitations greater than 0.031993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2710 %
Double Excitation Contribution (+/-): 0.6228 % / 2.1062 %
||T1||/||T2|| : 5.9702
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 | | 0.631565 |
| 2 2 | 2 1 | 50 | | 0.272452 |
| 3 3 | 1 1 | 54 | | -0.631565 |
| 3 3 | 2 1 | 55 | | -0.272452 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036448 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.053613 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.038249 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.036803 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.038249 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.036803 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197252
Printed all double excitations greater than 0.033040
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= 0.278749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228423 6.215703
2 0.273689 7.447468
3 0.278760 7.585445
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.884766464374295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1803 %
Double Excitation Contribution (+/-): 1.4462 % / 2.3735 %
||T1||/||T2|| : 5.0180
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 | | 0.890960 |
| 1 1 | 2 4 | 38 | | 0.336652 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.049838 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.039831 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.041737 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.041479 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.043820 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047008 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.052398 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.039831 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.041737 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.041479 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.043820 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047008 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.052398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196143
Printed all double excitations greater than 0.039088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4411 %
Double Excitation Contribution (+/-): 1.2191 % / 1.3397 %
||T1||/||T2|| : 6.1709
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 | | 0.619675 |
| 2 2 | 2 1 | 50 | | 0.285386 |
| 3 3 | 1 1 | 54 | | 0.619675 |
| 3 3 | 2 1 | 55 | | 0.285386 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034857 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.049339 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035192 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | -0.032452 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035192 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | -0.032452 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197425
Printed all double excitations greater than 0.031993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2710 %
Double Excitation Contribution (+/-): 0.6228 % / 2.1062 %
||T1||/||T2|| : 5.9702
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 | | 0.631565 |
| 2 2 | 2 1 | 50 | | 0.272452 |
| 3 3 | 1 1 | 54 | | -0.631565 |
| 3 3 | 2 1 | 55 | | -0.272452 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036448 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.053613 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.038249 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.036803 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.038249 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.036803 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197252
Printed all double excitations greater than 0.033040
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= 0.273689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228434 6.215993
2 0.273684 7.447320
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.889842436959100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1889 %
Double Excitation Contribution (+/-): 1.4426 % / 2.3685 %
||T1||/||T2|| : 5.0239
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 | | 0.891010 |
| 1 1 | 2 4 | 38 | | 0.336648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.049774 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.039756 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.041659 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.041417 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.043754 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.046958 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.052346 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.039756 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.041659 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.041417 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.043754 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.046958 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.052346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196152
Printed all double excitations greater than 0.039044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4449 %
Double Excitation Contribution (+/-): 1.2170 % / 1.3381 %
||T1||/||T2|| : 6.1755
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 | | 0.619694 |
| 2 2 | 2 1 | 50 | | 0.285376 |
| 3 3 | 1 1 | 54 | | 0.619694 |
| 3 3 | 2 1 | 55 | | 0.285376 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034831 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.049268 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035153 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | -0.032429 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035153 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | -0.032429 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197428
Printed all double excitations greater than 0.031969
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228632 6.221389
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228634 6.221443
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 -106.934892607520041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2948 %
Double Excitation Contribution (+/-): 1.3929 % / 2.3123 %
||T1||/||T2|| : 5.0979
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 | | 0.891288 |
| 1 1 | 2 4 | 38 | | 0.337288 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.049135 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.038694 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.040710 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.040508 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.042951 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.046294 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051719 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.038694 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.040710 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.040508 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.042951 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.046294 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038498
*******************************************************************************
--------------------------
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= 0.305735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2171889589 5.9100122056
2 0.2955487131 8.0422895850
3 0.3070037245 8.3539963004
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.946337471826169
@@ 2 2 -106.867977717580956
@@ 2 3 -106.856522706216253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5648 %
Double Excitation Contribution : 9.4352 %
||T1||/||T2|| : 3.0982
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 | | 0.873999 |
| 1 2 | 2 1 | 22 | | 0.319052 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.089715 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.086943 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.094147 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116239 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.063755 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.080667 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.085389 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.100331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.190331
Printed all double excitations greater than 0.061433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2444 %
Double Excitation Contribution : 8.7556 %
||T1||/||T2|| : 3.2282
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 | | 0.869450 |
| 2 1 | 2 4 | 17 | | 0.372068 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.081836 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.082152 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.099353 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.077771 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.079766 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.097251 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.096675 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6437 %
Double Excitation Contribution : 8.3563 %
||T1||/||T2|| : 3.3116
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 | | -0.280394 |
| 1 2 | 2 1 | 22 | | 0.849096 |
| 1 2 | 3 1 | 23 | | 0.292971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.079841 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.080853 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.107574 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.063663 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.070896 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.070953 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.088088 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.074123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.191461
Printed all double excitations greater than 0.057815
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= 0.307004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217184 5.909869
2 0.295542 8.042095
3 0.307003 8.353977
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 -106.856523432424311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5592 %
Double Excitation Contribution : 9.4408 %
||T1||/||T2|| : 3.0972
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 | | 0.873971 |
| 1 2 | 2 1 | 22 | | 0.319037 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.089750 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.086988 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.094180 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116269 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.063759 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.080712 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.085425 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.100360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.190325
Printed all double excitations greater than 0.061452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2396 %
Double Excitation Contribution : 8.7604 %
||T1||/||T2|| : 3.2272
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 | | 0.869429 |
| 2 1 | 2 4 | 17 | | 0.372050 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.081874 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.082185 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.099377 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.077812 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.079801 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.097279 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.096703 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191039
Printed all double excitations greater than 0.059196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6436 %
Double Excitation Contribution : 8.3564 %
||T1||/||T2|| : 3.3116
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 | | -0.280383 |
| 1 2 | 2 1 | 22 | | 0.849100 |
| 1 2 | 3 1 | 23 | | 0.292970 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.079840 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.080852 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.107574 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.063663 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.070894 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.070952 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.088088 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.074122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.191461
Printed all double excitations greater than 0.057815
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= 0.295542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217228 5.911078
2 0.295575 8.042997
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.867951712470102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6093 %
Double Excitation Contribution : 9.3907 %
||T1||/||T2|| : 3.1063
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 | | 0.874224 |
| 1 2 | 2 1 | 22 | | 0.319116 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.089428 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.086617 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.093866 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116018 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.063787 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.080276 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.085060 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.100088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.190378
Printed all double excitations greater than 0.061289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2834 %
Double Excitation Contribution : 8.7166 %
||T1||/||T2|| : 3.2361
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 | | 0.869671 |
| 2 1 | 2 4 | 17 | | 0.372071 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.081509 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.081864 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.099134 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.077419 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.079471 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.097033 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.096429 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191085
Printed all double excitations greater than 0.059048
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217519 5.919005
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217519 5.918989
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.946007588917865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9240 %
Double Excitation Contribution : 9.0760 %
||T1||/||T2|| : 3.1651
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 | | 0.875651 |
| 1 2 | 2 1 | 22 | | 0.320034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.087384 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.084285 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.091876 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.114445 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.063972 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.077418 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.082637 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.098263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.190708
Printed all double excitations greater than 0.060253
*******************************************************************************
--------------------------
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= 0.300883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2157878339 5.8718856568
2 0.2938382137 7.9957445279
3 0.3027001615 8.2368903960
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.947738596758384
@@ 2 2 -106.869688217008289
@@ 2 3 -106.860826269147083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6031 %
Double Excitation Contribution (+/-): 0.9908 % / 2.4061 %
||T1||/||T2|| : 5.3328
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 | | 0.892798 |
| 1 2 | 2 1 | 22 | | 0.349053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.045435 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.042858 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.046478 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.040365 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.058428 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.038240 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.041213 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039950 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.043662 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.045578 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8110 %
Double Excitation Contribution (+/-): 0.9990 % / 2.1899 %
||T1||/||T2|| : 5.5098
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 | | 0.885679 |
| 2 1 | 2 4 | 17 | | 0.396773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.037569 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.039659 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041520 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049492 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.037310 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.039445 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.038127 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.040488 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.044149 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049458 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.048825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196785
Printed all double excitations greater than 0.035715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0633 %
Double Excitation Contribution (+/-): 0.8357 % / 2.1010 %
||T1||/||T2|| : 5.7490
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 | | -0.310422 |
| 1 2 | 2 1 | 22 | | 0.853077 |
| 1 2 | 3 1 | 23 | | 0.311668 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.037319 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.039824 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.050754 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.035731 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.035451 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036960 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.044509 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.037520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197041
Printed all double excitations greater than 0.034274
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= 0.302700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215805 5.872340
2 0.293831 7.995548
3 0.302715 8.237305
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.860811044152072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6031 %
Double Excitation Contribution (+/-): 0.9908 % / 2.4061 %
||T1||/||T2|| : 5.3328
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 | | 0.892795 |
| 1 2 | 2 1 | 22 | | 0.349059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.045435 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.042858 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.046477 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.040365 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.058428 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.038240 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.041212 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039950 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.043662 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.045578 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8082 %
Double Excitation Contribution (+/-): 1.0000 % / 2.1917 %
||T1||/||T2|| : 5.5073
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 | | 0.885670 |
| 2 1 | 2 4 | 17 | | 0.396767 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.037601 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.039689 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041541 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049515 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.037341 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.039475 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.038151 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.040514 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.044169 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049477 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.048846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196782
Printed all double excitations greater than 0.035731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0633 %
Double Excitation Contribution (+/-): 0.8357 % / 2.1010 %
||T1||/||T2|| : 5.7490
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 | | -0.310434 |
| 1 2 | 2 1 | 22 | | 0.853074 |
| 1 2 | 3 1 | 23 | | 0.311670 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.037319 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.039824 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.050754 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.035731 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.035451 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036960 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.044508 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.037520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197041
Printed all double excitations greater than 0.034274
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= 0.293831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215825 5.872906
2 0.293854 7.996185
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.869672012275672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6159 %
Double Excitation Contribution (+/-): 0.9865 % / 2.3976 %
||T1||/||T2|| : 5.3432
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 | | 0.892869 |
| 1 2 | 2 1 | 22 | | 0.349059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.045330 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.042729 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.046369 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.040258 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.058346 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.038105 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.041076 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039836 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.043547 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.045494 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196587
Printed all double excitations greater than 0.036792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8225 %
Double Excitation Contribution (+/-): 0.9949 % / 2.1826 %
||T1||/||T2|| : 5.5201
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 | | 0.885758 |
| 2 1 | 2 4 | 17 | | 0.396753 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.037444 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.039561 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041437 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049418 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.037175 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.039318 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.038009 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.040381 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.044066 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049376 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.048730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035651
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216047 5.878943
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216049 5.878995
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.947477323366442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7513 %
Double Excitation Contribution (+/-): 0.9381 % / 2.3105 %
||T1||/||T2|| : 5.4573
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 | | 0.893239 |
| 1 2 | 2 1 | 22 | | 0.349935 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.044229 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.041451 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.045246 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.039161 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.057477 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.036461 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.039619 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.038433 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042302 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.044457 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.050169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196725
Printed all double excitations greater than 0.036048
*******************************************************************************
--------------------------
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= 0.305735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2171889589 5.9100122056
2 0.2955487131 8.0422895850
3 0.3070037245 8.3539963004
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.946337471826169
@@ 3 2 -106.867977717580956
@@ 3 3 -106.856522706216268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5648 %
Double Excitation Contribution : 9.4352 %
||T1||/||T2|| : 3.0982
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 | | 0.873999 |
| 1 3 | 2 1 | 24 | | 0.319052 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.100331 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.086943 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.094147 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116239 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.063755 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.089715 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.080667 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.085389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.190331
Printed all double excitations greater than 0.061433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2444 %
Double Excitation Contribution : 8.7556 %
||T1||/||T2|| : 3.2282
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 | | 0.869450 |
| 3 1 | 2 4 | 17 | | 0.372068 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.077771 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.079766 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.097251 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.081836 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.082152 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.099353 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.096675 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6437 %
Double Excitation Contribution : 8.3563 %
||T1||/||T2|| : 3.3116
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 | | -0.280394 |
| 1 3 | 2 1 | 24 | | 0.849096 |
| 1 3 | 3 1 | 25 | | 0.292971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.074123 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.070896 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.070953 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.088088 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.079841 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.080853 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.107574 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.063663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.191461
Printed all double excitations greater than 0.057815
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= 0.307004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217184 5.909869
2 0.295542 8.042095
3 0.307003 8.353977
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 -106.856523432424325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5592 %
Double Excitation Contribution : 9.4408 %
||T1||/||T2|| : 3.0972
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 | | 0.873971 |
| 1 3 | 2 1 | 24 | | 0.319037 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.100360 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.086988 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.094180 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116269 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.063759 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.089750 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.080712 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.085425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.190325
Printed all double excitations greater than 0.061452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2396 %
Double Excitation Contribution : 8.7604 %
||T1||/||T2|| : 3.2272
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 | | 0.869429 |
| 3 1 | 2 4 | 17 | | 0.372050 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.077812 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.079801 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.097279 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.081874 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.082185 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.099377 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.096703 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191039
Printed all double excitations greater than 0.059196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6436 %
Double Excitation Contribution : 8.3564 %
||T1||/||T2|| : 3.3116
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 | | -0.280383 |
| 1 3 | 2 1 | 24 | | 0.849100 |
| 1 3 | 3 1 | 25 | | 0.292970 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.074122 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.070894 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.070952 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.088088 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.079840 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.080852 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.107574 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.063663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.191461
Printed all double excitations greater than 0.057815
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= 0.295542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217228 5.911078
2 0.295575 8.042997
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.867951712470102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6093 %
Double Excitation Contribution : 9.3907 %
||T1||/||T2|| : 3.1063
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 | | 0.874224 |
| 1 3 | 2 1 | 24 | | 0.319116 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.100088 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.086617 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.093866 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116018 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.063787 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.089428 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.080276 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.085060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.190378
Printed all double excitations greater than 0.061289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2834 %
Double Excitation Contribution : 8.7166 %
||T1||/||T2|| : 3.2361
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 | | 0.869671 |
| 3 1 | 2 4 | 17 | | 0.372071 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.077419 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.079471 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.097033 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.081509 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.081864 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.099134 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.096429 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191085
Printed all double excitations greater than 0.059048
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217519 5.919005
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217519 5.918989
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.946007588917865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9240 %
Double Excitation Contribution : 9.0760 %
||T1||/||T2|| : 3.1651
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 | | 0.875651 |
| 1 3 | 2 1 | 24 | | 0.320034 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.098263 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.084285 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.091876 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.114445 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.063972 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.087384 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.077418 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.082637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.190708
Printed all double excitations greater than 0.060253
*******************************************************************************
--------------------------
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= 0.300883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2157878339 5.8718856568
2 0.2938382137 7.9957445279
3 0.3027001615 8.2368903960
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.947738596758398
@@ 3 2 -106.869688217008303
@@ 3 3 -106.860826269147083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6031 %
Double Excitation Contribution (+/-): 0.9908 % / 2.4061 %
||T1||/||T2|| : 5.3328
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 | | 0.892798 |
| 1 3 | 2 1 | 24 | | 0.349053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051219 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.042858 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.046478 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.058428 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.045435 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.041213 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.043662 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.040365 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.038240 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039950 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.045578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8110 %
Double Excitation Contribution (+/-): 0.9990 % / 2.1899 %
||T1||/||T2|| : 5.5098
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 | | 0.885679 |
| 3 1 | 2 4 | 17 | | 0.396773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.039445 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.040488 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049458 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.037569 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.039659 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041520 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049492 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.048825 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.038127 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.044149 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.037310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196785
Printed all double excitations greater than 0.035715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0633 %
Double Excitation Contribution (+/-): 0.8357 % / 2.1010 %
||T1||/||T2|| : 5.7490
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 | | -0.310422 |
| 1 3 | 2 1 | 24 | | 0.853077 |
| 1 3 | 3 1 | 25 | | 0.311668 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.037520 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.035731 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.035451 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.044509 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.037319 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.039824 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.050754 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197041
Printed all double excitations greater than 0.034274
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= 0.302700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215805 5.872340
2 0.293831 7.995548
3 0.302715 8.237305
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.860811044152072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6031 %
Double Excitation Contribution (+/-): 0.9908 % / 2.4061 %
||T1||/||T2|| : 5.3328
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 | | 0.892795 |
| 1 3 | 2 1 | 24 | | 0.349059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051219 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.042858 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.046477 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.058428 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.045435 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.041212 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.043662 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.040365 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.038240 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039950 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.045578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8082 %
Double Excitation Contribution (+/-): 1.0000 % / 2.1917 %
||T1||/||T2|| : 5.5073
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 | | 0.885670 |
| 3 1 | 2 4 | 17 | | 0.396767 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.039475 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.040514 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049477 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.037601 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.039689 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041541 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049515 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.048846 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.038151 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.044169 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.037341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196782
Printed all double excitations greater than 0.035731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0633 %
Double Excitation Contribution (+/-): 0.8357 % / 2.1010 %
||T1||/||T2|| : 5.7490
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 | | -0.310434 |
| 1 3 | 2 1 | 24 | | 0.853074 |
| 1 3 | 3 1 | 25 | | 0.311670 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.037520 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.035731 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.035451 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.044508 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.037319 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.039824 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.050754 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197041
Printed all double excitations greater than 0.034274
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= 0.293831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215825 5.872906
2 0.293854 7.996185
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.869672012275672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6159 %
Double Excitation Contribution (+/-): 0.9865 % / 2.3976 %
||T1||/||T2|| : 5.3432
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 | | 0.892869 |
| 1 3 | 2 1 | 24 | | 0.349059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051136 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.042729 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.046369 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.058346 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.045330 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.041076 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.043547 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.040258 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.038105 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039836 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.045494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196587
Printed all double excitations greater than 0.036792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8225 %
Double Excitation Contribution (+/-): 0.9949 % / 2.1826 %
||T1||/||T2|| : 5.5201
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 | | 0.885758 |
| 3 1 | 2 4 | 17 | | 0.396753 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.039318 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.040381 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049376 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.037444 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.039561 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041437 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049418 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.048730 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.038009 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.044066 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.037175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035651
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216047 5.878943
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216049 5.878995
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.947477323366442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7513 %
Double Excitation Contribution (+/-): 0.9381 % / 2.3105 %
||T1||/||T2|| : 5.4573
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 | | 0.893239 |
| 1 3 | 2 1 | 24 | | 0.349935 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.050169 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.041451 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.045246 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.057477 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.044229 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.039619 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042302 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.039161 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.036461 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.038433 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.044457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196725
Printed all double excitations greater than 0.036048
*******************************************************************************
--------------------------
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= 0.382386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2808597017 7.6425812514
2 0.2824293747 7.6852942283
3 0.3818345755 10.3902473377
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.882666729008150
@@ 4 2 -106.881097055940202
@@ 4 3 -106.781691855216479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0372 %
Double Excitation Contribution : 8.9628 %
||T1||/||T2|| : 3.1870
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 | | 0.617311 |
| 2 3 | 2 1 | 15 | | 0.254697 |
| 3 2 | 1 1 | 9 | | 0.617311 |
| 3 2 | 2 1 | 10 | | 0.254697 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.063127 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079365 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069444 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.069444 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.063127 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.190827
Printed all double excitations greater than 0.059876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2626 %
Double Excitation Contribution : 8.7374 %
||T1||/||T2|| : 3.2319
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 | | -0.618868 |
| 2 3 | 2 1 | 15 | | -0.253411 |
| 3 2 | 1 1 | 9 | | 0.618867 |
| 3 2 | 2 1 | 10 | | 0.253411 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.059492 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.062108 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078863 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.069578 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.059492 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.069578 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.062108 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.078863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.191063
Printed all double excitations greater than 0.059118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1351 %
Double Excitation Contribution : 8.8649 %
||T1||/||T2|| : 3.2063
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 | | -0.263338 |
| 2 3 | 2 1 | 15 | | 0.615136 |
| 3 2 | 1 1 | 9 | | -0.263326 |
| 3 2 | 2 1 | 10 | | 0.615109 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.061009 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.068662 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.064016 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078247 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.061012 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.068665 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.064019 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190929
Printed all double excitations greater than 0.059548
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= 0.381835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280861 7.642618
2 0.282431 7.685329
3 0.381835 10.390272
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.781690959686230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0372 %
Double Excitation Contribution : 8.9628 %
||T1||/||T2|| : 3.1870
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 | | 0.617312 |
| 2 3 | 2 1 | 15 | | 0.254696 |
| 3 2 | 1 1 | 9 | | 0.617311 |
| 3 2 | 2 1 | 10 | | 0.254696 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.063127 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079365 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069444 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.069444 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.063127 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.190827
Printed all double excitations greater than 0.059876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2626 %
Double Excitation Contribution : 8.7374 %
||T1||/||T2|| : 3.2319
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 | | -0.618868 |
| 2 3 | 2 1 | 15 | | -0.253411 |
| 3 2 | 1 1 | 9 | | 0.618867 |
| 3 2 | 2 1 | 10 | | 0.253411 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.059492 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.062108 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078863 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.069578 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.059492 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.069578 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.062108 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.078863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.191063
Printed all double excitations greater than 0.059118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1351 %
Double Excitation Contribution : 8.8649 %
||T1||/||T2|| : 3.2063
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 | | -0.263337 |
| 2 3 | 2 1 | 15 | | 0.615136 |
| 3 2 | 1 1 | 9 | | -0.263326 |
| 3 2 | 2 1 | 10 | | 0.615109 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.061009 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.068662 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.064016 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078247 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.061012 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.068665 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.064019 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190929
Printed all double excitations greater than 0.059548
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= 0.282431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281066 7.648199
2 0.282613 7.690289
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= 0.282613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281066 7.648191
2 0.282613 7.690281
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.880913793603312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3678 %
Double Excitation Contribution : 8.6322 %
||T1||/||T2|| : 3.2534
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 | | 0.618532 |
| 2 3 | 2 1 | 15 | | 0.254917 |
| 3 2 | 1 1 | 9 | | 0.618532 |
| 3 2 | 2 1 | 10 | | 0.254917 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.061479 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078105 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068050 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068050 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.061479 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191173
Printed all double excitations greater than 0.058761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6045 %
Double Excitation Contribution : 8.3955 %
||T1||/||T2|| : 3.3032
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 | | -0.620071 |
| 2 3 | 2 1 | 15 | | -0.253732 |
| 3 2 | 1 1 | 9 | | 0.620071 |
| 3 2 | 2 1 | 10 | | 0.253732 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.060377 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.077581 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.068157 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068157 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.060377 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.191420
Printed all double excitations greater than 0.057950
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281067 7.648220
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.882459496775667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3717 %
Double Excitation Contribution : 8.6283 %
||T1||/||T2|| : 3.2542
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 | | 0.618537 |
| 2 3 | 2 1 | 15 | | 0.254938 |
| 3 2 | 1 1 | 9 | | 0.618537 |
| 3 2 | 2 1 | 10 | | 0.254938 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.061457 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078090 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068034 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068034 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.061457 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191177
Printed all double excitations greater than 0.058748
*******************************************************************************
--------------------------
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= 0.380714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2786174623 7.5815668145
2 0.2820712699 7.6755497003
3 0.3806345843 10.3575939176
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.884908968372599
@@ 4 2 -106.881455160767473
@@ 4 3 -106.782891846361267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1410 %
Double Excitation Contribution (+/-): 0.6548 % / 2.2042 %
||T1||/||T2|| : 5.8290
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 | | 0.631218 |
| 2 3 | 2 1 | 15 | | 0.272167 |
| 3 2 | 1 1 | 9 | | 0.631218 |
| 3 2 | 2 1 | 10 | | 0.272167 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040094 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.034682 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034682 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.033817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0186 %
Double Excitation Contribution (+/-): 0.6877 % / 2.2938 %
||T1||/||T2|| : 5.7045
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 | | 0.637450 |
| 2 3 | 2 1 | 15 | | 0.262209 |
| 3 2 | 1 1 | 9 | | -0.637450 |
| 3 2 | 2 1 | 10 | | -0.262209 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.040984 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.035170 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.035170 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196996
Printed all double excitations greater than 0.034534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8207 %
Double Excitation Contribution (+/-): 0.8985 % / 2.2809 %
||T1||/||T2|| : 5.5184
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 | | -0.282350 |
| 2 3 | 2 1 | 15 | | 0.627264 |
| 3 2 | 1 1 | 9 | | -0.282351 |
| 3 2 | 2 1 | 10 | | 0.627267 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.037549 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.039209 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.037549 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.039209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196795
Printed all double excitations greater than 0.035661
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= 0.380635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278617 7.581549
2 0.282071 7.675532
3 0.380634 10.357576
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.782892519073613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1410 %
Double Excitation Contribution (+/-): 0.6548 % / 2.2042 %
||T1||/||T2|| : 5.8290
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 | | 0.631218 |
| 2 3 | 2 1 | 15 | | 0.272166 |
| 3 2 | 1 1 | 9 | | 0.631218 |
| 3 2 | 2 1 | 10 | | 0.272166 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040094 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.034682 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034682 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.033817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0186 %
Double Excitation Contribution (+/-): 0.6877 % / 2.2938 %
||T1||/||T2|| : 5.7045
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 | | 0.637450 |
| 2 3 | 2 1 | 15 | | 0.262209 |
| 3 2 | 1 1 | 9 | | -0.637450 |
| 3 2 | 2 1 | 10 | | -0.262209 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.040984 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.035170 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.035170 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196996
Printed all double excitations greater than 0.034534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8207 %
Double Excitation Contribution (+/-): 0.8985 % / 2.2809 %
||T1||/||T2|| : 5.5184
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 | | -0.282349 |
| 2 3 | 2 1 | 15 | | 0.627265 |
| 3 2 | 1 1 | 9 | | -0.282350 |
| 3 2 | 2 1 | 10 | | 0.627268 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.037549 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.039209 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.037549 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.039209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196795
Printed all double excitations greater than 0.035661
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= 0.282071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278748 7.585127
2 0.282252 7.680466
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= 0.282252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278750 7.585164
2 0.282253 7.680503
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.881273137952007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2656 %
Double Excitation Contribution (+/-): 0.6243 % / 2.1102 %
||T1||/||T2|| : 5.9641
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 | | 0.631624 |
| 2 3 | 2 1 | 15 | | 0.272283 |
| 3 2 | 1 1 | 9 | | 0.631624 |
| 3 2 | 2 1 | 10 | | 0.272283 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039403 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.033924 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.033924 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197247
Printed all double excitations greater than 0.033072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1448 %
Double Excitation Contribution (+/-): 0.6552 % / 2.2000 %
||T1||/||T2|| : 5.8330
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 | | 0.637955 |
| 2 3 | 2 1 | 15 | | 0.262138 |
| 3 2 | 1 1 | 9 | | -0.637955 |
| 3 2 | 2 1 | 10 | | -0.262138 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.040286 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.034416 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.034416 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197124
Printed all double excitations greater than 0.033795
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278749 7.585153
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.884777193175097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2690 %
Double Excitation Contribution (+/-): 0.6234 % / 2.1076 %
||T1||/||T2|| : 5.9680
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 | | 0.631637 |
| 2 3 | 2 1 | 15 | | 0.272288 |
| 3 2 | 1 1 | 9 | | 0.631637 |
| 3 2 | 2 1 | 10 | | 0.272288 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039377 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.033903 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.033903 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033051
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9453182403
Total MP2 energy: -107.1601155223
Total CC2 energy: -107.1646336555
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1936738 | 5.27013 | 42506.494 | 91.82 |
| ^1A1 | 2 | 0.2516511 | 6.84778 | 55231.034 | 92.75 |
| ^1A1 | 3 | 0.2582592 | 7.02759 | 56681.332 | 91.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1925240 | 5.23884 | 42254.128 | 96.73 |
| ^3A1 | 2 | 0.2462992 | 6.70214 | 54056.420 | 97.52 |
| ^3A1 | 3 | 0.2503553 | 6.81251 | 54946.632 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1844927 | 5.02030 | 40491.476 | 91.65 |
| ^1B1 | 2 | 0.2619879 | 7.12905 | 57499.688 | 92.12 |
| ^1B1 | 3 | 0.2756379 | 7.50049 | 60495.527 | 92.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1841341 | 5.01054 | 40412.762 | 96.99 |
| ^3B1 | 2 | 0.2609008 | 7.09947 | 57261.117 | 97.03 |
| ^3B1 | 3 | 0.2719726 | 7.40075 | 59691.077 | 97.28 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1844927 | 5.02030 | 40491.476 | 91.65 |
| ^1B2 | 2 | 0.2619879 | 7.12905 | 57499.688 | 92.12 |
| ^1B2 | 3 | 0.2756379 | 7.50049 | 60495.527 | 92.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1841341 | 5.01054 | 40412.762 | 96.99 |
| ^3B2 | 2 | 0.2609008 | 7.09947 | 57261.117 | 97.03 |
| ^3B2 | 3 | 0.2719726 | 7.40075 | 59691.077 | 97.28 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2516520 | 6.84780 | 55231.224 | 91.93 |
| ^1A2 | 2 | 0.2532386 | 6.89097 | 55579.449 | 92.31 |
| ^1A2 | 3 | 0.3506565 | 9.54185 | 76960.207 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2503555 | 6.81252 | 54946.682 | 97.35 |
| ^3A2 | 2 | 0.2526903 | 6.87605 | 55459.102 | 97.19 |
| ^3A2 | 3 | 0.3496767 | 9.51519 | 76745.163 | 97.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9709598178
2 ^1A1 -106.9129825440
3 ^1A1 -106.9063745031
1 ^3A1 -106.9721096791
2 ^3A1 -106.9183344805
3 ^3A1 -106.9142783766
1 ^1B1 -106.9801409124
2 ^1B1 -106.9026457988
3 ^1B1 -106.8889957524
1 ^3B1 -106.9804995628
2 ^3B1 -106.9037328087
3 ^3B1 -106.8926610942
1 ^1B2 -106.9801409124
2 ^1B2 -106.9026457988
3 ^1B2 -106.8889957524
1 ^3B2 -106.9804995628
2 ^3B2 -106.9037328087
3 ^3B2 -106.8926610942
1 ^1A2 -106.9129816785
2 ^1A2 -106.9113950493
3 ^1A2 -106.8139771469
1 ^3A2 -106.9142781491
2 ^3A2 -106.9119433916
3 ^3A2 -106.8149569603
Total SCF energy: -106.9453182403
Total RSTAR energy: -107.1646336555
Total CCSD energy: -107.1597025446
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2344537 | 6.37981 | 51456.628 | 95.43 |
| ^1A1 | 2 | 0.2807117 | 7.63855 | 61609.086 | 95.37 |
| ^1A1 | 3 | 0.3001299 | 8.16695 | 65870.897 | 95.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2313777 | 6.29611 | 50781.533 | 98.39 |
| ^3A1 | 2 | 0.2714123 | 7.38550 | 59568.113 | 98.64 |
| ^3A1 | 3 | 0.2773512 | 7.54711 | 60871.544 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2191573 | 5.96357 | 48099.471 | 95.12 |
| ^1B1 | 2 | 0.2968391 | 8.07740 | 65148.648 | 95.42 |
| ^1B1 | 3 | 0.3057352 | 8.31948 | 67101.127 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2167476 | 5.89800 | 47570.590 | 98.41 |
| ^3B1 | 2 | 0.2942864 | 8.00794 | 64588.406 | 98.48 |
| ^3B1 | 3 | 0.3008829 | 8.18744 | 66036.153 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2191573 | 5.96357 | 48099.471 | 95.12 |
| ^1B2 | 2 | 0.2968391 | 8.07740 | 65148.648 | 95.42 |
| ^1B2 | 3 | 0.3057352 | 8.31948 | 67101.127 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2167476 | 5.89800 | 47570.590 | 98.41 |
| ^3B2 | 2 | 0.2942864 | 8.00794 | 64588.406 | 98.48 |
| ^3B2 | 3 | 0.3008829 | 8.18744 | 66036.153 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2807116 | 7.63855 | 61609.081 | 95.04 |
| ^1A2 | 2 | 0.2820496 | 7.67496 | 61902.721 | 95.32 |
| ^1A2 | 3 | 0.3823860 | 10.40525 | 83924.019 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2773461 | 7.54697 | 60870.442 | 98.55 |
| ^3A2 | 2 | 0.2814698 | 7.65918 | 61775.472 | 98.46 |
| ^3A2 | 3 | 0.3807144 | 10.35977 | 83557.162 | 98.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9252488921
2 ^1A1 -106.8789908912
3 ^1A1 -106.8595726514
1 ^3A1 -106.9283248540
2 ^3A1 -106.8882902480
3 ^3A1 -106.8823513800
1 ^1B1 -106.9405452256
2 ^1B1 -106.8628634606
3 ^1B1 -106.8539673092
1 ^3B1 -106.9429549846
2 ^3B1 -106.8654161107
3 ^3B1 -106.8588196891
1 ^1B2 -106.9405452256
2 ^1B2 -106.8628634606
3 ^1B2 -106.8539673092
1 ^3B2 -106.9429549846
2 ^3B2 -106.8654161107
3 ^3B2 -106.8588196891
1 ^1A2 -106.8789909121
2 ^1A2 -106.8776529938
3 ^1A2 -106.7773165744
1 ^3A2 -106.8823563997
2 ^3A2 -106.8782327813
3 ^3A2 -106.7789880968
Total SCF energy: -106.9453182403
Total RSTAR energy: -107.1597025446
Total CC3 energy: -107.1635264307
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2307061 | 6.27783 | 50634.135 | 90.75 |
| ^1A1 | 2 | 0.2810653 | 7.64818 | 61686.697 | 92.11 |
| ^1A1 | 3 | 0.2959048 | 8.05198 | 64943.605 | 89.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2286338 | 6.22144 | 50179.324 | 96.29 |
| ^3A1 | 2 | 0.2736840 | 7.44732 | 60066.693 | 97.44 |
| ^3A1 | 3 | 0.2787600 | 7.58544 | 61180.740 | 97.27 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2175188 | 5.91899 | 47739.867 | 90.92 |
| ^1B1 | 2 | 0.2955747 | 8.04300 | 64871.152 | 91.28 |
| ^1B1 | 3 | 0.3070030 | 8.35398 | 67379.369 | 91.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2160491 | 5.87900 | 47417.298 | 96.75 |
| ^3B1 | 2 | 0.2938544 | 7.99619 | 64493.590 | 96.82 |
| ^3B1 | 3 | 0.3027154 | 8.23730 | 66438.347 | 97.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2175188 | 5.91899 | 47739.867 | 90.92 |
| ^1B2 | 2 | 0.2955747 | 8.04300 | 64871.152 | 91.28 |
| ^1B2 | 3 | 0.3070030 | 8.35398 | 67379.369 | 91.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2160491 | 5.87900 | 47417.298 | 96.75 |
| ^3B2 | 2 | 0.2938544 | 7.99619 | 64493.590 | 96.82 |
| ^3B2 | 3 | 0.3027154 | 8.23730 | 66438.347 | 97.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2810669 | 7.64822 | 61687.061 | 91.37 |
| ^1A2 | 2 | 0.2826126 | 7.69028 | 62026.304 | 91.60 |
| ^1A2 | 3 | 0.3818355 | 10.39027 | 83803.198 | 91.14 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2787492 | 7.58515 | 61178.386 | 97.27 |
| ^3A2 | 2 | 0.2822533 | 7.68050 | 61947.437 | 97.14 |
| ^3A2 | 3 | 0.3806339 | 10.35758 | 83539.487 | 96.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9328203352
2 ^1A1 -106.8824611552
3 ^1A1 -106.8676215905
1 ^3A1 -106.9348926075
2 ^3A1 -106.8898424370
3 ^3A1 -106.8847664644
1 ^1B1 -106.9460075889
2 ^1B1 -106.8679517125
3 ^1B1 -106.8565234324
1 ^3B1 -106.9474773234
2 ^3B1 -106.8696720123
3 ^3B1 -106.8608110442
1 ^1B2 -106.9460075889
2 ^1B2 -106.8679517125
3 ^1B2 -106.8565234324
1 ^3B2 -106.9474773234
2 ^3B2 -106.8696720123
3 ^3B2 -106.8608110442
1 ^1A2 -106.8824594968
2 ^1A2 -106.8809137936
3 ^1A2 -106.7816909597
1 ^3A2 -106.8847771932
2 ^3A2 -106.8812731380
3 ^3A2 -106.7828925191
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 997.229 138.583
Date and time (Linux) : Wed Oct 9 16:44:30 2019
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 minutes 37 seconds
Total wall time used in DALTON: 2 minutes 19 seconds
Date and time (Linux) : Wed Oct 9 16:44:30 2019
Host name : nazare072.cluster
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