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BSE-PES/Data/diatomics/LIF/DZ-FC/lif_lif-13.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:43:56 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.35060596 Isotope 1
3 : 0.00000000 0.00000000 -0.94939404 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 -0.9493940396
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3506059604
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 : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.424834 0.000000 1.000000 0.000000
IC 2.424834 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 208417.98 MHz ( 6.952076 cm-1)
@ Nuclear repulsion energy : 20.769230769231 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 0.30727152 0.78100626 2.60515647
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.390363 -3.078868 -1.285779 -0.449827 -0.178569
-0.105793
Huckel EWMO eigenvalues for symmetry : 2
-0.746906 -0.113094
Huckel EWMO eigenvalues for symmetry : 3
-0.746906 -0.113094
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:43:56 2019
Host name : nazare087.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -104.504293703 2.58D+00 -1.05D+02 4 1 1 0
Virial theorem: -V/T = 1.911220
@ MULPOP Li 0.49; F -0.49;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -104.821760540 6.31D-01 -3.17D-01 4 1 1 0
Virial theorem: -V/T = 1.932045
@ MULPOP Li 0.39; F -0.39;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -104.903616677 2.87D-01 -8.19D-02 4 1 1 0
Virial theorem: -V/T = 1.937763
@ MULPOP Li 0.30; F -0.30;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -104.965343770 3.20D-01 -6.17D-02 4 1 1 0
Info: SCF gradient has been lower than now,
therefore 1 old iterations are removed from DIIS.
Virial theorem: -V/T = 1.945589
@ MULPOP Li 0.17; F -0.17;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -105.010575029 2.48D-01 -4.52D-02 4 1 1 0
Virial theorem: -V/T = 1.947323
@ MULPOP Li 0.10; F -0.10;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -105.051774034 3.43D-01 -4.12D-02 4 1 1 0
Info: SCF gradient has been lower than now,
therefore 2 old iterations are removed from DIIS.
Virial theorem: -V/T = 1.957816
@ MULPOP Li -0.08; F 0.08;
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 7 -105.058651057 1.60D-01 -6.88D-03 4 1 1 0
Virial theorem: -V/T = 1.951565
@ MULPOP Li -0.04; F 0.04;
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 8 -105.066302191 1.77D-01 -7.65D-03 4 1 1 0
Info: SCF gradient has been lower than now,
therefore 1 old iterations are removed from DIIS.
Virial theorem: -V/T = 1.958037
@ MULPOP Li -0.14; F 0.14;
8 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 9 -105.072879613 3.26D-02 -6.58D-03 4 1 1 0
Virial theorem: -V/T = 1.959255
@ MULPOP Li -0.22; F 0.22;
-----------------------------------------------------------------------------
@ 10 -105.073094549 1.84D-02 -2.15D-04 4 1 1 0
Virial theorem: -V/T = 1.959776
@ MULPOP Li -0.24; F 0.24;
-----------------------------------------------------------------------------
@ 11 -105.073131817 1.00D-02 -3.73D-05 4 1 1 0
Virial theorem: -V/T = 1.959796
@ MULPOP Li -0.25; F 0.25;
-----------------------------------------------------------------------------
@ 12 -105.073145187 1.53D-03 -1.34D-05 4 1 1 0
Virial theorem: -V/T = 1.959852
@ MULPOP Li -0.25; F 0.25;
-----------------------------------------------------------------------------
@ 13 -105.073145510 2.21D-04 -3.24D-07 4 1 1 0
Virial theorem: -V/T = 1.959837
@ MULPOP Li -0.25; F 0.25;
-----------------------------------------------------------------------------
@ 14 -105.073145519 5.26D-05 -8.96D-09 4 1 1 0
Virial theorem: -V/T = 1.959837
@ MULPOP Li -0.25; F 0.25;
-----------------------------------------------------------------------------
@ 15 -105.073145520 6.46D-06 -3.53D-10 4 1 1 0
Virial theorem: -V/T = 1.959836
@ MULPOP Li -0.25; F 0.25;
-----------------------------------------------------------------------------
@ 16 -105.073145520 7.66D-07 -7.30D-12 4 1 1 0
@ *** DIIS converged in 16 iterations !
@ Converged SCF energy, gradient: -105.073145519571 7.66D-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 -26.67367996 -3.43343948 -1.62391077 -0.25737103 0.03709280
0.07362518 0.15135919 0.29574368 0.33548430 0.41552607
0.67237594 1.71296128 2.34044423 3.58725338 4.64053808
7.75504807
2 B1 -1.09672189 0.04218365 0.20593621 0.35577572 1.44611096
3.38808032
3 B2 -1.09672189 0.04218365 0.20593621 0.35577572 1.44611096
3.38808032
4 A2 0.33548430 3.58725338
E(LUMO) : 0.03709280 au (symmetry 1)
- E(HOMO) : -0.25737103 au (symmetry 1)
------------------------------------------
gap : 0.29446383 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.050 0.012
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -105.073145519571
@ Nuclear repulsion: 20.769230769231
@ Electronic energy: -125.842376288802
@ Final gradient norm: 0.000000766288
Date and time (Linux) : Wed Oct 9 16:43:56 2019
Host name : nazare087.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 -0.0015 -0.8643 0.4319 -0.6156 -0.0509 -0.5037 0.1687
2 Li :s -0.0040 -0.0473 0.0146 -0.7723 -0.4351 -0.4481 -0.7697
3 Li :s 0.0003 0.0126 0.0075 -0.3312 0.4588 1.3301 1.1684
4 Li :pz -0.0003 -0.0151 -0.0353 0.4080 0.0056 0.4942 0.1642
5 Li :pz 0.0001 0.0110 0.0136 -0.2291 0.9560 -0.3693 -0.3780
6 Li :dxx 0.0008 0.0052 -0.0099 0.1109 -0.0163 -0.0060 -0.2529
7 Li :dyy 0.0008 0.0052 -0.0099 0.1109 -0.0163 -0.0060 -0.2529
8 Li :dzz 0.0009 0.0168 -0.0017 0.0427 0.0144 -0.1395 -0.0233
9 F :s -1.0012 -0.0048 -0.0243 0.0730 -0.0033 0.0519 -0.0093
10 F :s -0.0078 -0.4285 -0.9992 0.5142 -0.0696 0.2494 -0.0623
11 F :s 0.0047 0.2804 0.0346 -0.2670 -0.0412 -0.4128 -0.0882
12 F :pz 0.0034 0.2860 -0.2661 -0.7414 0.0265 -0.6071 0.5044
13 F :pz -0.0027 -0.1939 0.0350 0.2005 0.0519 0.1579 0.1277
14 F :dxx 0.0010 0.0022 -0.0122 0.0184 -0.0025 0.0201 -0.0126
15 F :dyy 0.0010 0.0022 -0.0122 0.0184 -0.0025 0.0201 -0.0126
16 F :dzz 0.0007 -0.0289 0.0054 0.0168 0.0039 0.0028 0.0089
Orbital 8 9 10 11 12 13 14
1 Li :s -0.6040 0.0000 -0.3764 1.2924 -0.8902 -2.6203 -0.0000
2 Li :s -0.8125 0.0000 0.0307 4.3390 -2.1504 -6.2032 -0.0000
3 Li :s 0.8186 -0.0000 -0.1090 0.2482 -0.1114 0.4750 0.0000
4 Li :pz -1.5126 -0.0000 -0.0461 0.7281 0.7388 -0.6868 -0.0000
5 Li :pz 0.7714 0.0000 0.1089 -0.2817 -0.1987 0.2687 0.0000
6 Li :dxx 0.0139 -0.4990 -0.2131 -1.2115 0.4732 1.2072 0.0503
7 Li :dyy 0.0139 0.4990 -0.2131 -1.2115 0.4732 1.2072 -0.0503
8 Li :dzz -0.3633 -0.0000 0.6692 -0.9647 0.9072 1.2498 0.0000
9 F :s 0.0310 0.0000 0.0763 -0.0394 0.2602 -0.7113 -0.0000
10 F :s 0.4331 0.0000 0.3720 -0.2903 1.1697 -2.6967 0.0000
11 F :s 0.5446 -0.0000 -0.5149 -0.5387 -1.5008 5.0399 0.0000
12 F :pz -0.1868 -0.0000 -0.5995 0.1725 1.1787 0.3425 0.0000
13 F :pz 0.3276 0.0000 -0.1133 -0.4112 -2.1607 -1.1165 -0.0000
14 F :dxx 0.0072 -0.0109 0.0220 0.0021 0.0819 -0.0403 -0.5014
15 F :dyy 0.0072 0.0109 0.0220 0.0021 0.0819 -0.0403 0.5014
16 F :dzz -0.0066 -0.0000 0.0142 -0.0213 0.0075 -0.2824 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.0218 0.0167 1.4980 0.3720 -0.8777 0.1363
2 Li :px 0.0089 -1.0135 -0.8619 -0.1740 0.3091 -0.0750
3 Li :dxz 0.0228 -0.0101 0.0220 1.1242 -0.4275 -0.0470
4 F :px -1.0383 0.1004 -0.2875 -0.1385 -1.3220 0.1056
5 F :px 0.0517 -0.0115 -0.2438 -0.3326 2.2117 -0.1093
6 F :dxz 0.0496 -0.0037 0.0083 0.0276 0.0187 1.0028
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.0218 0.0167 1.4980 0.3720 -0.8777 0.1363
2 Li :py 0.0089 -1.0135 -0.8619 -0.1740 0.3091 -0.0750
3 Li :dyz 0.0228 -0.0101 0.0220 1.1242 -0.4275 -0.0470
4 F :py -1.0383 0.1004 -0.2875 -0.1385 -1.3220 0.1056
5 F :py 0.0517 -0.0115 -0.2438 -0.3326 2.2117 -0.1093
6 F :dyz 0.0496 -0.0037 0.0083 0.0276 0.0187 1.0028
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9981 -0.1005
2 F :dxy -0.0218 1.0029
Total CPU time used in SIRIUS : 0.08 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:43:56 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.6737
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.4334
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster MP2 energy : -105.3067891300313619
Iter. 1: Coupled cluster CC2 energy : -105.3059880201099645
Iter. 2: Coupled cluster CC2 energy : -105.3168430831607054
Iter. 3: Coupled cluster CC2 energy : -105.3232155593070871
Iter. 4: Coupled cluster CC2 energy : -105.3222038170025314
Iter. 5: Coupled cluster CC2 energy : -105.3221750193153810
Iter. 6: Coupled cluster CC2 energy : -105.3224195645212831
Iter. 7: Coupled cluster CC2 energy : -105.3224299701302158
Iter. 8: Coupled cluster CC2 energy : -105.3224048397260049
Iter. 9: Coupled cluster CC2 energy : -105.3224067652653844
Iter. 10: Coupled cluster CC2 energy : -105.3224080136644005
Iter. 11: Coupled cluster CC2 energy : -105.3224086291311323
Iter. 12: Coupled cluster CC2 energy : -105.3224086078801349
Iter. 13: Coupled cluster CC2 energy : -105.3224085980308899
CC2 energy converged to within 0.10D-07 is -105.322408598031
Final 2-norm of the CC vector function: 5.81852558D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.0731455196
Total MP2 energy: -105.3067891300
Total CC2 energy: -105.3224085980
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1517547578 4.1294570203
2 0.1781318071 4.8472130432
3 0.2127110051 5.7881608842
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.170653840226890
@@ 1 2 -105.144276790925275
@@ 1 3 -105.109697592978037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4143 %
Double Excitation Contribution : 11.5857 %
||T1||/||T2|| : 2.7625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.915775 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.261754 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.102646 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | 0.132471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.188058
Printed all double excitations greater than 0.068075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2465 %
Double Excitation Contribution : 3.7535 %
||T1||/||T2|| : 5.0638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | -0.198803 |
| 1 1 | 2 2 | 14 | | 0.743723 |
| 1 1 | 3 2 | 15 | | -0.552860 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.071792 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.061885 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.073716 |
| 1 1 1 1 | 6 4 2 2 | 18 16 | 169 | -0.057306 |
| 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | -0.056348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.196211
Printed all double excitations greater than 0.038748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8931 %
Double Excitation Contribution : 8.1069 %
||T1||/||T2|| : 3.3668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.496958 |
| 1 1 | 3 2 | 15 | | 0.814755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.182917 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.066246 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.068896 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.102096 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.077160 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.067737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.191722
Printed all double excitations greater than 0.056945
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0291434652 0.7930340288
2 0.1394507375 3.7946475953
3 0.2069342786 5.6309681607
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.293265132831408
@@ 1 2 -105.182957860574533
@@ 1 3 -105.115474319450499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6436 %
Double Excitation Contribution (+/-): 0.0570 % / 0.2994 %
||T1||/||T2|| : 16.7218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | -0.289615 |
| 1 1 | 2 2 | 14 | | 0.687250 |
| 1 1 | 3 2 | 15 | | -0.612117 |
| 1 1 | 6 2 | 18 | | 0.216898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.026263 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.015506 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.013075 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | 0.018738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199643
Printed all double excitations greater than 0.011939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0670 %
Double Excitation Contribution (+/-): 0.1498 % / 1.7833 %
||T1||/||T2|| : 7.1227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.884601 |
| 1 1 | 2 2 | 14 | | 0.414437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.098014 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.044205 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.030923 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.039791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4128 %
Double Excitation Contribution (+/-): 0.1506 % / 2.4365 %
||T1||/||T2|| : 6.1362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | -0.214179 |
| 1 1 | 2 2 | 14 | | 0.590465 |
| 1 1 | 3 2 | 15 | | 0.754184 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.038643 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.116497 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | 0.044900 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | (-) 168 | 0.036902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032169
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.207
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1473112579 4.0085432362
2 0.2702308777 7.3533562385
3 0.3981375174 10.8338729554
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.175097340164982
@@ 2 2 -105.052177720331997
@@ 2 3 -104.924271080593599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6016 %
Double Excitation Contribution : 11.3984 %
||T1||/||T2|| : 2.7880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.918672 |
| 2 1 | 2 2 | 7 | | -0.203087 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.264869 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.112357 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.071451 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.098425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.188257
Printed all double excitations greater than 0.067523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9664 %
Double Excitation Contribution : 9.0336 %
||T1||/||T2|| : 3.1733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 7 | | 0.929183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.180976 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.137494 |
| 2 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.080476 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.092800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.190753
Printed all double excitations greater than 0.060112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9334 %
Double Excitation Contribution : 9.0666 %
||T1||/||T2|| : 3.1669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 8 | | 0.946616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.068210 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.084799 |
| 1 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.186448 |
| 1 1 2 1 | 3 11 1 1 | 13 11 | 253 | -0.106613 |
| 1 1 2 1 | 6 11 1 1 | 16 11 | 256 | 0.106429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.190718
Printed all double excitations greater than 0.060222
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1384510218 3.7674439475
2 0.2498908232 6.7998752006
3 0.3894918718 10.5986129712
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.183957576265286
@@ 2 2 -105.072517774830999
@@ 2 3 -104.932916726194705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7976 %
Double Excitation Contribution (+/-): 0.1422 % / 2.0602 %
||T1||/||T2|| : 6.6638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.927400 |
| 2 1 | 2 2 | 7 | | -0.339873 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.104944 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.049006 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.033087 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.052258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9112 %
Double Excitation Contribution (+/-): 0.1271 % / 1.9618 %
||T1||/||T2|| : 6.8464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.311320 |
| 2 1 | 2 2 | 7 | | 0.926235 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.082143 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.033490 |
| 2 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.042464 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.064577 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.032972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197900
Printed all double excitations greater than 0.028906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2981 %
Double Excitation Contribution (+/-): 0.1243 % / 1.5777 %
||T1||/||T2|| : 7.5998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 8 | | -0.979150 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.088122 |
| 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | -0.044730 |
| 1 1 2 1 | 6 11 1 1 | 16 11 | (-) 256 | 0.042908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026092
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.207
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1473112579 4.0085432362
2 0.2702308777 7.3533562385
3 0.3981375174 10.8338729554
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.175097340164982
@@ 3 2 -105.052177720331997
@@ 3 3 -104.924271080593599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6016 %
Double Excitation Contribution : 11.3984 %
||T1||/||T2|| : 2.7880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.918672 |
| 3 1 | 2 2 | 7 | | -0.203087 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.264869 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.112357 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.071451 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.098425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.188257
Printed all double excitations greater than 0.067523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9664 %
Double Excitation Contribution : 9.0336 %
||T1||/||T2|| : 3.1733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 7 | | 0.929183 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.180976 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.137494 |
| 3 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.080476 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.092800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.190753
Printed all double excitations greater than 0.060112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9334 %
Double Excitation Contribution : 9.0666 %
||T1||/||T2|| : 3.1669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 8 | | 0.946616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.068210 |
| 4 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.186448 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.084799 |
| 1 1 3 1 | 1 11 1 1 | 13 11 | 253 | -0.106613 |
| 1 1 3 1 | 4 11 1 1 | 16 11 | 256 | 0.106429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.190718
Printed all double excitations greater than 0.060222
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1384510218 3.7674439475
2 0.2498908232 6.7998752006
3 0.3894918718 10.5986129712
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.183957576265286
@@ 3 2 -105.072517774830985
@@ 3 3 -104.932916726194705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7976 %
Double Excitation Contribution (+/-): 0.1422 % / 2.0602 %
||T1||/||T2|| : 6.6638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.927400 |
| 3 1 | 2 2 | 7 | | -0.339873 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.104944 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.049006 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.033087 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.052258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9112 %
Double Excitation Contribution (+/-): 0.1271 % / 1.9618 %
||T1||/||T2|| : 6.8464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.311320 |
| 3 1 | 2 2 | 7 | | 0.926235 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.082143 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.033490 |
| 3 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.042464 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.064577 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.032972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197900
Printed all double excitations greater than 0.028906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2981 %
Double Excitation Contribution (+/-): 0.1243 % / 1.5777 %
||T1||/||T2|| : 7.5998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 8 | | -0.979150 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.088122 |
| 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | -0.044730 |
| 1 1 3 1 | 4 11 1 1 | 16 11 | (-) 256 | 0.042908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026092
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no.164
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3656588850 9.9500844104
2 0.6001129948 16.3299052697
3 0.6748251050 18.3629252080
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.956749712996952
@@ 4 2 -104.722295603275541
@@ 4 3 -104.647583492981227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3407 %
Double Excitation Contribution : 8.6593 %
||T1||/||T2|| : 3.2478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.955528 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.060532 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.063811 |
| 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.076688 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.196348 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.125584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.191145
Printed all double excitations greater than 0.058854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4470 %
Double Excitation Contribution : 99.5530 %
||T1||/||T2|| : 0.0670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.066482 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.997207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.013372
Printed all double excitations greater than 0.199553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1486 %
Double Excitation Contribution : 13.8514 %
||T1||/||T2|| : 2.4939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.633638 |
| 3 2 | 1 1 | 5 | | -0.632924 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 12 1 2 | 2 24 | 900 | -0.106245 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.154470 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.097294 |
| 2 1 3 1 | 5 11 1 1 | 14 11 | 730 | -0.106122 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.154647 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.097406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.185633
Printed all double excitations greater than 0.074435
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3649092598 9.9296860694
2 0.5991277332 16.3030949376
3 0.6734092178 18.3243969555
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.957499338260945
@@ 4 2 -104.723280864878717
@@ 4 3 -104.648999380252917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3223 %
Double Excitation Contribution (+/-): 0.1221 % / 1.5556 %
||T1||/||T2|| : 7.6554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.991390 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.044918 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.088756 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.047695 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | -0.027807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0160 %
Double Excitation Contribution (+/-): 0.0004 % / 99.9837 %
||T1||/||T2|| : 0.0126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.008814 |
| 3 2 | 1 1 | 5 | | -0.008813 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.999916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002526
Printed all double excitations greater than 0.199984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0257 %
Double Excitation Contribution (+/-): 2.3981 % / 3.5762 %
||T1||/||T2|| : 3.9672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.656195 |
| 2 3 | 2 1 | 11 | | 0.197528 |
| 3 2 | 1 1 | 5 | | -0.655934 |
| 3 2 | 2 1 | 6 | | 0.197443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 12 1 2 | 2 24 | (+) 900 | -0.051115 |
| 4 1 1 1 | 2 12 1 2 | 2 24 | (-) 900 | 0.054786 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.068059 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.079680 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | -0.050262 |
| 2 1 3 1 | 5 11 1 1 | 14 11 | (+) 730 | -0.051096 |
| 2 1 3 1 | 5 11 1 1 | 14 11 | (-) 730 | 0.054766 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.068086 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.079711 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | -0.050284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.193934
Printed all double excitations greater than 0.048885
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -105.3224085980308899
Iter. 1: Coupled cluster CCSD energy : -105.3115782311229509
Iter. 2: Coupled cluster CCSD energy : -105.3182234969920614
Iter. 3: Coupled cluster CCSD energy : -105.3249607652126656
Iter. 4: Coupled cluster CCSD energy : -105.3254983999118224
Iter. 5: Coupled cluster CCSD energy : -105.3259602332361595
Iter. 6: Coupled cluster CCSD energy : -105.3260038037197148
Iter. 7: Coupled cluster CCSD energy : -105.3259941263900146
Iter. 8: Coupled cluster CCSD energy : -105.3260012627157636
Iter. 9: Coupled cluster CCSD energy : -105.3260018104842999
Iter. 10: Coupled cluster CCSD energy : -105.3260048198844743
Iter. 11: Coupled cluster CCSD energy : -105.3260054877123082
Iter. 12: Coupled cluster CCSD energy : -105.3260058071655862
Iter. 13: Coupled cluster CCSD energy : -105.3260059271213862
Iter. 14: Coupled cluster CCSD energy : -105.3260059608940935
Iter. 15: Coupled cluster CCSD energy : -105.3260059945106377
Iter. 16: Coupled cluster CCSD energy : -105.3260060192728673
Iter. 17: Coupled cluster CCSD energy : -105.3260060151105790
CCSD energy converged to within 0.10D-07 is -105.326006015111
Final 2-norm of the CC vector function: 2.02968740D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.0731455196
Total RSTAR energy: -105.3224085980
Total CCSD energy: -105.3260060151
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1506284982 4.0988099388
2 0.1841765715 5.0116994486
3 0.2072516511 5.6396043055
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.175377516864245
@@ 1 2 -105.141829443646841
@@ 1 3 -105.118754364038011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6709 %
Double Excitation Contribution : 22.3291 %
||T1||/||T2|| : 1.8651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.840186 |
| 1 1 | 2 2 | 14 | | 0.214731 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.329749 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.243183 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | 0.176610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.176262
Printed all double excitations greater than 0.094507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1339 %
Double Excitation Contribution : 10.8661 %
||T1||/||T2|| : 2.8641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | -0.307364 |
| 1 1 | 2 2 | 14 | | 0.812846 |
| 1 1 | 3 2 | 15 | | -0.298312 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.092510 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.129812 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.070432 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.108700 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.083149 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.178569 |
| 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | -0.069945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.188822
Printed all double excitations greater than 0.065927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7348 %
Double Excitation Contribution : 15.2652 %
||T1||/||T2|| : 2.3560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 15 | | 0.890002 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.087497 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.254133 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.106791 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.097422 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.187715 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.084639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.184103
Printed all double excitations greater than 0.078141
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0298490623 0.8122343017
2 0.1415005870 3.8504268378
3 0.1985854090 5.4037838641
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.296156952842082
@@ 1 2 -105.184505428145314
@@ 1 3 -105.127420606062515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7009 %
Double Excitation Contribution (+/-): 0.0459 % / 0.2532 %
||T1||/||T2|| : 18.2560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | -0.291438 |
| 1 1 | 2 2 | 14 | | 0.681563 |
| 1 1 | 3 2 | 15 | | -0.612534 |
| 1 1 | 6 2 | 18 | | 0.227543 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.021844 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.016486 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.012634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199701
Printed all double excitations greater than 0.010939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1057 %
Double Excitation Contribution (+/-): 0.0433 % / 3.8510 %
||T1||/||T2|| : 4.9678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.874374 |
| 1 1 | 2 2 | 14 | | 0.410964 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.143141 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.098467 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.053929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196067
Printed all double excitations greater than 0.039468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4997 %
Double Excitation Contribution (+/-): 0.0187 % / 6.4815 %
||T1||/||T2|| : 3.7926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.581367 |
| 1 1 | 3 2 | 15 | | 0.745201 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.078866 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.211444 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | 0.070531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.193391
Printed all double excitations greater than 0.050991
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1425316932 3.8784846646
2 0.2583527845 7.0301368799
3 0.3737185480 10.1693989948
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.183474321951778
@@ 2 2 -105.067653230640644
@@ 2 3 -104.952287467156097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8333 %
Double Excitation Contribution : 22.1667 %
||T1||/||T2|| : 1.8738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.849513 |
| 2 1 | 2 2 | 7 | | -0.234185 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.320936 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.243587 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.145856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.176446
Printed all double excitations greater than 0.094163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3708 %
Double Excitation Contribution : 22.6292 %
||T1||/||T2|| : 1.8491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.247240 |
| 2 1 | 2 2 | 7 | | 0.829505 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.096971 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.290037 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.262400 |
| 2 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.130512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.175921
Printed all double excitations greater than 0.095140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.9792 %
Double Excitation Contribution : 46.0208 %
||T1||/||T2|| : 1.0830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.323522 |
| 2 1 | 2 2 | 7 | | 0.259951 |
| 2 1 | 3 2 | 8 | | 0.605102 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.185071 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.291981 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.433630 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.172990 |
| 1 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.169408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.146941
Printed all double excitations greater than 0.135677
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1363048425 3.7090434397
2 0.2472149233 6.7270602598
3 0.3368661665 9.1665946841
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.189701172582957
@@ 2 2 -105.078791091831519
@@ 2 3 -104.989139848606996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0623 %
Double Excitation Contribution (+/-): 0.0285 % / 4.9092 %
||T1||/||T2|| : 4.3877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.912256 |
| 2 1 | 2 2 | 7 | | -0.338416 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.150070 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.113458 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.073938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.195000
Printed all double excitations greater than 0.044442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3000 %
Double Excitation Contribution (+/-): 0.0256 % / 4.6744 %
||T1||/||T2|| : 4.5030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.270090 |
| 2 1 | 2 2 | 7 | | 0.921598 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.122631 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.084479 |
| 2 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.058747 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.083063 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.073088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195243
Printed all double excitations greater than 0.043359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.8017 %
Double Excitation Contribution (+/-): 0.5051 % / 42.6932 %
||T1||/||T2|| : 1.1467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.550252 |
| 2 1 | 2 2 | 7 | | -0.328988 |
| 2 1 | 3 2 | 8 | | -0.391599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.252162 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.267618 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.295638 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.367881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.150734
Printed all double excitations greater than 0.131451
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1425316932 3.8784846646
2 0.2583527845 7.0301368799
3 0.3737185480 10.1693989948
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.183474321951778
@@ 3 2 -105.067653230640644
@@ 3 3 -104.952287467156097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8333 %
Double Excitation Contribution : 22.1667 %
||T1||/||T2|| : 1.8738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.849513 |
| 3 1 | 2 2 | 7 | | -0.234185 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.320936 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.243587 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.145856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.176446
Printed all double excitations greater than 0.094163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3708 %
Double Excitation Contribution : 22.6292 %
||T1||/||T2|| : 1.8491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.247240 |
| 3 1 | 2 2 | 7 | | 0.829505 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.096971 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.290037 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.262400 |
| 3 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.130512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.175921
Printed all double excitations greater than 0.095140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.9792 %
Double Excitation Contribution : 46.0208 %
||T1||/||T2|| : 1.0830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.323522 |
| 3 1 | 2 2 | 7 | | 0.259951 |
| 3 1 | 3 2 | 8 | | 0.605102 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.169408 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.185071 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.291981 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.433630 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.172990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.146941
Printed all double excitations greater than 0.135677
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1363048425 3.7090434397
2 0.2472149233 6.7270602598
3 0.3368661665 9.1665946841
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.189701172582957
@@ 3 2 -105.078791091831533
@@ 3 3 -104.989139848606996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0623 %
Double Excitation Contribution (+/-): 0.0285 % / 4.9092 %
||T1||/||T2|| : 4.3877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.912256 |
| 3 1 | 2 2 | 7 | | -0.338416 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.150070 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.113458 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.073938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.195000
Printed all double excitations greater than 0.044442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3000 %
Double Excitation Contribution (+/-): 0.0256 % / 4.6744 %
||T1||/||T2|| : 4.5030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.270090 |
| 3 1 | 2 2 | 7 | | 0.921598 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.122631 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.084479 |
| 3 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.058747 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.083063 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.073088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195243
Printed all double excitations greater than 0.043359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.8017 %
Double Excitation Contribution (+/-): 0.5051 % / 42.6932 %
||T1||/||T2|| : 1.1467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.550252 |
| 3 1 | 2 2 | 7 | | -0.328988 |
| 3 1 | 3 2 | 8 | | -0.391599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.252162 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.267618 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.295638 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.367881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.150734
Printed all double excitations greater than 0.131451
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3575532004 9.7295175125
2 0.5119110391 13.9298079656
3 0.6254074452 17.0182022793
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.968452814676269
@@ 4 2 -104.814094976034752
@@ 4 3 -104.700598569904301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2189 %
Double Excitation Contribution : 18.7811 %
||T1||/||T2|| : 2.0795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.900951 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.131490 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.295184 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.233899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.180243
Printed all double excitations greater than 0.086674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1313 %
Double Excitation Contribution : 95.8687 %
||T1||/||T2|| : 0.2076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.202243 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.415348 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.421902 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.421908 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.365686 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.347703 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.370308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.040651
Printed all double excitations greater than 0.195825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8103 %
Double Excitation Contribution : 90.1897 %
||T1||/||T2|| : 0.3298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.310979 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.559794 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.230479 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.230420 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.317529 |
| 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | -0.193044 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.224061 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.247675 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.434990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.062643
Printed all double excitations greater than 0.189936
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3581665100 9.7462065134
2 0.5278079844 14.3623858522
3 0.5735390994 15.6067927944
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.967839505159390
@@ 4 2 -104.798198030724862
@@ 4 3 -104.752466915666560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1364 %
Double Excitation Contribution (+/-): 0.0247 % / 4.8389 %
||T1||/||T2|| : 4.4228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.975094 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.069761 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.154825 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.120091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.195076
Printed all double excitations greater than 0.044107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3661 %
Double Excitation Contribution (+/-): 0.1651 % / 99.4688 %
||T1||/||T2|| : 0.0606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.037316 |
| 2 3 | 2 1 | 11 | | -0.020781 |
| 3 2 | 1 1 | 5 | | -0.037316 |
| 3 2 | 2 1 | 6 | | 0.020781 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | -0.555257 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | 0.513063 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.513063 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | -0.371997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.012101
Printed all double excitations greater than 0.199634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.4703 %
Double Excitation Contribution (+/-): 0.7358 % / 48.7939 %
||T1||/||T2|| : 1.0095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.710259 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | 0.158433 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.165768 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.414935 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.490642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.142085
Printed all double excitations greater than 0.140755
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -105.3260060151105790
Iter. 1: Coupled cluster CC3 energy : -105.3327079481940132
Iter. 2: Coupled cluster CC3 energy : -105.3317213410177260
Iter. 3: Coupled cluster CC3 energy : -105.3328212875692032
Iter. 4: Coupled cluster CC3 energy : -105.3332337299976018
Iter. 5: Coupled cluster CC3 energy : -105.3331106266041957
Iter. 6: Coupled cluster CC3 energy : -105.3331025643073815
Iter. 7: Coupled cluster CC3 energy : -105.3331036301171224
Iter. 8: Coupled cluster CC3 energy : -105.3331025980938307
Iter. 9: Coupled cluster CC3 energy : -105.3331033803740269
Iter. 10: Coupled cluster CC3 energy : -105.3331034094336616
Iter. 11: Coupled cluster CC3 energy : -105.3331037044802230
Iter. 12: Coupled cluster CC3 energy : -105.3331037315161751
Iter. 13: Coupled cluster CC3 energy : -105.3331037124342515
Iter. 14: Coupled cluster CC3 energy : -105.3331037095674247
CC3 energy converged to within 0.10D-07 is -105.333103709567
Final 2-norm of the CC vector function: 7.88905438D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.0731455196
Total RSTAR energy: -105.3260060151
Total CC3 energy: -105.3331037096
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.207252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1448919285 3.9427099366
2 0.1713352540 4.6622694265
3 0.2001878359 5.4473881173
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.188211781022375
@@ 1 2 -105.161768455524268
@@ 1 3 -105.132915873650674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3410 %
Double Excitation Contribution : 27.6590 %
||T1||/||T2|| : 1.6172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.794949 |
| 1 1 | 2 2 | 14 | | 0.247201 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.375264 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.279680 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | 0.176508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.170107
Printed all double excitations greater than 0.105184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4878 %
Double Excitation Contribution : 10.5122 %
||T1||/||T2|| : 2.9177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | -0.311320 |
| 1 1 | 2 2 | 14 | | 0.786802 |
| 1 1 | 3 2 | 15 | | -0.371944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.099773 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.144911 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.072830 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.091967 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.077045 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.164151 |
| 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | -0.067247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.189196
Printed all double excitations greater than 0.064845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1778 %
Double Excitation Contribution : 19.8222 %
||T1||/||T2|| : 2.0112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 15 | | 0.863992 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.115432 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.305681 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.143537 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.090211 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.183585 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.092800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.179084
Printed all double excitations greater than 0.089044
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= 0.200188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144907 3.943112
2 0.171375 4.663353
3 0.200204 5.447821
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.132899980615022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3411 %
Double Excitation Contribution : 27.6589 %
||T1||/||T2|| : 1.6172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.794987 |
| 1 1 | 2 2 | 14 | | 0.247139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.375267 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.279683 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | 0.176508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.170107
Printed all double excitations greater than 0.105183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4827 %
Double Excitation Contribution : 10.5173 %
||T1||/||T2|| : 2.9169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | -0.311376 |
| 1 1 | 2 2 | 14 | | 0.786901 |
| 1 1 | 3 2 | 15 | | -0.371625 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.099860 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.145036 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.072761 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.092007 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.077059 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.164169 |
| 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | -0.067244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.189191
Printed all double excitations greater than 0.064861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1866 %
Double Excitation Contribution : 19.8134 %
||T1||/||T2|| : 2.0117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 15 | | 0.864109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.115357 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.305571 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.143523 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.090222 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.183606 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.092740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.179094
Printed all double excitations greater than 0.089024
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= 0.171375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144979 3.945075
2 0.171594 4.669302
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= 0.171594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144978 3.945063
2 0.171592 4.669268
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.161511263715539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3734 %
Double Excitation Contribution : 27.6266 %
||T1||/||T2|| : 1.6185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.795497 |
| 1 1 | 2 2 | 14 | | 0.246394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.374921 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.279523 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | 0.176637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.170145
Printed all double excitations greater than 0.105122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4620 %
Double Excitation Contribution : 10.5380 %
||T1||/||T2|| : 2.9137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | -0.310945 |
| 1 1 | 2 2 | 14 | | 0.787394 |
| 1 1 | 3 2 | 15 | | -0.370542 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.099758 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.145010 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.072861 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.092351 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.077252 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.164563 |
| 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | -0.067319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.189169
Printed all double excitations greater than 0.064925
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145043 3.946828
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.188060458625145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.4062 %
Double Excitation Contribution : 27.5938 %
||T1||/||T2|| : 1.6199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.795750 |
| 1 1 | 2 2 | 14 | | 0.246294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.374571 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.279332 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | 0.176717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.170184
Printed all double excitations greater than 0.105060
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.198585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0316251836 0.8605650229
2 0.1380738122 3.7571795518
3 0.1935416036 5.2665349361
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.301478525920032
@@ 1 2 -105.195029897415353
@@ 1 3 -105.139562105970043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6621 %
Double Excitation Contribution (+/-): 0.0520 % / 0.2859 %
||T1||/||T2|| : 17.1732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | -0.287310 |
| 1 1 | 2 2 | 14 | | 0.680279 |
| 1 1 | 3 2 | 15 | | -0.615589 |
| 1 1 | 6 2 | 18 | | 0.228605 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.025705 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.019108 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.012079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199662
Printed all double excitations greater than 0.011626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7060 %
Double Excitation Contribution (+/-): 0.0445 % / 5.2494 %
||T1||/||T2|| : 4.2296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.862919 |
| 1 1 | 2 2 | 14 | | 0.414972 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.171217 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.119356 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.056092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194634
Printed all double excitations greater than 0.046017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5116 %
Double Excitation Contribution (+/-): 0.0188 % / 8.4696 %
||T1||/||T2|| : 3.2834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.584407 |
| 1 1 | 3 2 | 15 | | 0.734350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.089505 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.249220 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | 0.074355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191323
Printed all double excitations greater than 0.058270
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= 0.193542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.031629 0.860663
2 0.138079 3.757327
3 0.193545 5.266628
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.139558685684307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6620 %
Double Excitation Contribution (+/-): 0.0520 % / 0.2859 %
||T1||/||T2|| : 17.1722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | -0.287334 |
| 1 1 | 2 2 | 14 | | 0.680275 |
| 1 1 | 3 2 | 15 | | -0.615580 |
| 1 1 | 6 2 | 18 | | 0.228606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.025710 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.019112 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.012081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199662
Printed all double excitations greater than 0.011627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7060 %
Double Excitation Contribution (+/-): 0.0445 % / 5.2494 %
||T1||/||T2|| : 4.2296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.862919 |
| 1 1 | 2 2 | 14 | | 0.414969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.171217 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.119357 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.056092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194634
Printed all double excitations greater than 0.046017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5116 %
Double Excitation Contribution (+/-): 0.0188 % / 8.4695 %
||T1||/||T2|| : 3.2834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.584401 |
| 1 1 | 3 2 | 15 | | 0.734358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.089503 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.249220 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | 0.074355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191323
Printed all double excitations greater than 0.058270
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= 0.138079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.031680 0.862049
2 0.138176 3.759969
Converged root to diff. -0.000097 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.194927370882155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6625 %
Double Excitation Contribution (+/-): 0.0519 % / 0.2856 %
||T1||/||T2|| : 17.1834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | -0.287511 |
| 1 1 | 2 2 | 14 | | 0.680248 |
| 1 1 | 3 2 | 15 | | -0.615521 |
| 1 1 | 6 2 | 18 | | 0.228600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.025665 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.019105 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.012099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199662
Printed all double excitations greater than 0.011619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7158 %
Double Excitation Contribution (+/-): 0.0443 % / 5.2398 %
||T1||/||T2|| : 4.2337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.863049 |
| 1 1 | 2 2 | 14 | | 0.414870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.170961 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.119294 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.056159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194644
Printed all double excitations greater than 0.045975
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.031680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.031773 0.864599
Converged root to diff. -0.000094 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.301330281634009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6635 %
Double Excitation Contribution (+/-): 0.0518 % / 0.2847 %
||T1||/||T2|| : 17.2099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | -0.287792 |
| 1 1 | 2 2 | 14 | | 0.680222 |
| 1 1 | 3 2 | 15 | | -0.615424 |
| 1 1 | 6 2 | 18 | | 0.228574 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.025560 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.019056 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.012131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199663
Printed all double excitations greater than 0.011602
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.373719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1362172729 3.7066605503
2 0.2514874280 6.8433210273
3 0.3460970317 9.4177793024
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.196886436617675
@@ 2 2 -105.081616281568586
@@ 2 3 -104.987006677908354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5155 %
Double Excitation Contribution : 27.4845 %
||T1||/||T2|| : 1.6243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.817508 |
| 2 1 | 2 2 | 7 | | -0.234682 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.365220 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.278536 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.144954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.170312
Printed all double excitations greater than 0.104851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2150 %
Double Excitation Contribution : 27.7850 %
||T1||/||T2|| : 1.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.250446 |
| 2 1 | 2 2 | 7 | | 0.797731 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.108682 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.328288 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.295806 |
| 2 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.130267 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.112827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.169959
Printed all double excitations greater than 0.105423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9117 %
Double Excitation Contribution : 65.0883 %
||T1||/||T2|| : 0.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.467817 |
| 2 1 | 2 2 | 7 | | 0.190566 |
| 2 1 | 3 2 | 8 | | 0.305033 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.266665 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.333011 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.589967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.118172
Printed all double excitations greater than 0.161355
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= 0.346097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136286 3.708518
2 0.251559 6.845264
3 0.346462 9.427698
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= 0.346462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136285 3.708493
2 0.251558 6.845239
3 0.346457 9.427571
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.986646844820569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5465 %
Double Excitation Contribution : 27.4535 %
||T1||/||T2|| : 1.6256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.817711 |
| 2 1 | 2 2 | 7 | | -0.234635 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.364910 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.278391 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.145039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.170349
Printed all double excitations greater than 0.104792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2347 %
Double Excitation Contribution : 27.7653 %
||T1||/||T2|| : 1.6130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.250362 |
| 2 1 | 2 2 | 7 | | 0.797875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.108620 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.328156 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.295708 |
| 2 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.130342 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.112616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.169982
Printed all double excitations greater than 0.105386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.0109 %
Double Excitation Contribution : 64.9891 %
||T1||/||T2|| : 0.7340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.467280 |
| 2 1 | 2 2 | 7 | | 0.191428 |
| 2 1 | 3 2 | 8 | | 0.306926 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.265647 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.333350 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.589109 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.161819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.118340
Printed all double excitations greater than 0.161232
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= 0.251558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136517 3.714807
2 0.251806 6.852000
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= 0.251806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136516 3.714792
2 0.251806 6.851984
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.081297941027358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6394 %
Double Excitation Contribution : 27.3606 %
||T1||/||T2|| : 1.6294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.818319 |
| 2 1 | 2 2 | 7 | | -0.234479 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.363911 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.277928 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.145401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.170458
Printed all double excitations greater than 0.104615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3164 %
Double Excitation Contribution : 27.6836 %
||T1||/||T2|| : 1.6162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.250148 |
| 2 1 | 2 2 | 7 | | 0.798404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.108391 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.327557 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.295218 |
| 2 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.130620 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.111934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.170078
Printed all double excitations greater than 0.105230
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136786 3.722140
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136786 3.722125
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 -105.196318132812692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7658 %
Double Excitation Contribution : 27.2342 %
||T1||/||T2|| : 1.6346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.819120 |
| 2 1 | 2 2 | 7 | | -0.234356 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.362726 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.277166 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.145652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.170606
Printed all double excitations greater than 0.104373
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.336866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1317415363 3.5848695617
2 0.2423709521 6.5952490983
3 0.3015952967 8.2068254939
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.201362173231232
@@ 2 2 -105.090732757490088
@@ 2 3 -105.031508412886339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2732 %
Double Excitation Contribution (+/-): 0.0279 % / 6.6989 %
||T1||/||T2|| : 3.7237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.903741 |
| 2 1 | 2 2 | 7 | | -0.334929 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.179886 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.136509 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.076845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.193156
Printed all double excitations greater than 0.051872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8075 %
Double Excitation Contribution (+/-): 0.0259 % / 6.1666 %
||T1||/||T2|| : 3.8921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.236565 |
| 2 1 | 2 2 | 7 | | 0.923908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.142424 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.098280 |
| 2 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.061076 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.099841 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.090967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.193709
Printed all double excitations greater than 0.049770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.0571 %
Double Excitation Contribution (+/-): 0.5335 % / 41.4094 %
||T1||/||T2|| : 1.1765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.652568 |
| 2 1 | 2 2 | 7 | | -0.332956 |
| 2 1 | 3 2 | 8 | | -0.202633 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.254483 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.270694 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.129606 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.278773 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.376153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.152390
Printed all double excitations greater than 0.129527
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= 0.301595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131817 3.586919
2 0.242439 6.597092
3 0.302044 8.219034
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= 0.302044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131816 3.586899
2 0.242438 6.597078
3 0.302039 8.218897
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.031064804142162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2869 %
Double Excitation Contribution (+/-): 0.0278 % / 6.6853 %
||T1||/||T2|| : 3.7278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.903831 |
| 2 1 | 2 2 | 7 | | -0.334888 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.179643 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.136368 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.076871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.193170
Printed all double excitations greater than 0.051819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8131 %
Double Excitation Contribution (+/-): 0.0258 % / 6.1611 %
||T1||/||T2|| : 3.8940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.236994 |
| 2 1 | 2 2 | 7 | | 0.923805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.142449 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.098427 |
| 2 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.061110 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.099587 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.090705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.193714
Printed all double excitations greater than 0.049747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.0442 %
Double Excitation Contribution (+/-): 0.5339 % / 41.4219 %
||T1||/||T2|| : 1.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.651807 |
| 2 1 | 2 2 | 7 | | -0.333613 |
| 2 1 | 3 2 | 8 | | -0.203651 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.254487 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.270724 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.279024 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.376025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.152373
Printed all double excitations greater than 0.129547
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= 0.242438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131927 3.589905
2 0.242587 6.601115
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= 0.242587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131926 3.589901
2 0.242586 6.601110
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.090517357571997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3034 %
Double Excitation Contribution (+/-): 0.0277 % / 6.6690 %
||T1||/||T2|| : 3.7327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.903936 |
| 2 1 | 2 2 | 7 | | -0.334845 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.179272 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.136211 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.076936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.193187
Printed all double excitations greater than 0.051756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8362 %
Double Excitation Contribution (+/-): 0.0257 % / 6.1381 %
||T1||/||T2|| : 3.9018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.237348 |
| 2 1 | 2 2 | 7 | | 0.923807 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.142196 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.098336 |
| 2 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.061117 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.099195 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.090324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.193738
Printed all double excitations greater than 0.049654
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132161 3.596296
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132161 3.596290
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.200942462769930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3476 %
Double Excitation Contribution (+/-): 0.0276 % / 6.6249 %
||T1||/||T2|| : 3.7459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.904238 |
| 2 1 | 2 2 | 7 | | -0.334661 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.178504 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.135710 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.076988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.193233
Printed all double excitations greater than 0.051585
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.373719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1362172729 3.7066605503
2 0.2514874280 6.8433210273
3 0.3460970317 9.4177793024
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.196886436617675
@@ 3 2 -105.081616281568586
@@ 3 3 -104.987006677908354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5155 %
Double Excitation Contribution : 27.4845 %
||T1||/||T2|| : 1.6243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.817508 |
| 3 1 | 2 2 | 7 | | -0.234682 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.365220 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.278536 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.144954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.170312
Printed all double excitations greater than 0.104851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2150 %
Double Excitation Contribution : 27.7850 %
||T1||/||T2|| : 1.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.250446 |
| 3 1 | 2 2 | 7 | | 0.797731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.108682 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.328288 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.295806 |
| 3 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.130267 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.112827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.169959
Printed all double excitations greater than 0.105423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9117 %
Double Excitation Contribution : 65.0883 %
||T1||/||T2|| : 0.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.467817 |
| 3 1 | 2 2 | 7 | | 0.190566 |
| 3 1 | 3 2 | 8 | | 0.305033 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.266665 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.333011 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.589967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.118172
Printed all double excitations greater than 0.161355
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= 0.346097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136286 3.708518
2 0.251559 6.845264
3 0.346462 9.427698
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= 0.346462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136285 3.708493
2 0.251558 6.845239
3 0.346457 9.427571
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.986646844820569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5465 %
Double Excitation Contribution : 27.4535 %
||T1||/||T2|| : 1.6256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.817711 |
| 3 1 | 2 2 | 7 | | -0.234635 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.364910 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.278391 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.145039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.170349
Printed all double excitations greater than 0.104792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2347 %
Double Excitation Contribution : 27.7653 %
||T1||/||T2|| : 1.6130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.250362 |
| 3 1 | 2 2 | 7 | | 0.797875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.108620 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.328156 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.295708 |
| 3 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.130342 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.112616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.169982
Printed all double excitations greater than 0.105386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.0109 %
Double Excitation Contribution : 64.9891 %
||T1||/||T2|| : 0.7340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.467280 |
| 3 1 | 2 2 | 7 | | 0.191428 |
| 3 1 | 3 2 | 8 | | 0.306926 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.265647 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.333350 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.589109 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.161819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.118340
Printed all double excitations greater than 0.161232
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= 0.251558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136517 3.714807
2 0.251806 6.852000
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= 0.251806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136516 3.714792
2 0.251806 6.851984
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.081297941027358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6394 %
Double Excitation Contribution : 27.3606 %
||T1||/||T2|| : 1.6294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.818319 |
| 3 1 | 2 2 | 7 | | -0.234479 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.363911 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.277928 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.145401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.170458
Printed all double excitations greater than 0.104615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3164 %
Double Excitation Contribution : 27.6836 %
||T1||/||T2|| : 1.6162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.250148 |
| 3 1 | 2 2 | 7 | | 0.798404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.108391 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.327557 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.295218 |
| 3 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.130620 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.111934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.170078
Printed all double excitations greater than 0.105230
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136786 3.722140
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136786 3.722125
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 -105.196318132812692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7658 %
Double Excitation Contribution : 27.2342 %
||T1||/||T2|| : 1.6346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.819120 |
| 3 1 | 2 2 | 7 | | -0.234356 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.362726 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.277166 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.145652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.170606
Printed all double excitations greater than 0.104373
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.336866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1317415363 3.5848695617
2 0.2423709521 6.5952490983
3 0.3015952967 8.2068254939
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.201362173231232
@@ 3 2 -105.090732757490088
@@ 3 3 -105.031508412886339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2732 %
Double Excitation Contribution (+/-): 0.0279 % / 6.6989 %
||T1||/||T2|| : 3.7237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.903741 |
| 3 1 | 2 2 | 7 | | -0.334929 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.179886 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.136509 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.076845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.193156
Printed all double excitations greater than 0.051872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8075 %
Double Excitation Contribution (+/-): 0.0259 % / 6.1666 %
||T1||/||T2|| : 3.8921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.236565 |
| 3 1 | 2 2 | 7 | | 0.923908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.142424 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.098280 |
| 3 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.061076 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.099841 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.090967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.193709
Printed all double excitations greater than 0.049770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.0571 %
Double Excitation Contribution (+/-): 0.5335 % / 41.4094 %
||T1||/||T2|| : 1.1765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.652568 |
| 3 1 | 2 2 | 7 | | -0.332956 |
| 3 1 | 3 2 | 8 | | -0.202633 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.254483 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.270694 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.129606 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.278773 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.376153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.152390
Printed all double excitations greater than 0.129527
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= 0.301595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131817 3.586919
2 0.242439 6.597092
3 0.302044 8.219034
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= 0.302044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131816 3.586899
2 0.242438 6.597078
3 0.302039 8.218897
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.031064804142162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2869 %
Double Excitation Contribution (+/-): 0.0278 % / 6.6853 %
||T1||/||T2|| : 3.7278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.903831 |
| 3 1 | 2 2 | 7 | | -0.334888 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.179643 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.136368 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.076871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.193170
Printed all double excitations greater than 0.051819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8131 %
Double Excitation Contribution (+/-): 0.0258 % / 6.1611 %
||T1||/||T2|| : 3.8940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.236994 |
| 3 1 | 2 2 | 7 | | 0.923805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.142449 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.098427 |
| 3 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.061110 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.099587 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.090705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.193714
Printed all double excitations greater than 0.049747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.0442 %
Double Excitation Contribution (+/-): 0.5339 % / 41.4219 %
||T1||/||T2|| : 1.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.651807 |
| 3 1 | 2 2 | 7 | | -0.333613 |
| 3 1 | 3 2 | 8 | | -0.203651 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.254487 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.270724 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.279024 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.376025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.152373
Printed all double excitations greater than 0.129547
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= 0.242438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131927 3.589905
2 0.242587 6.601115
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= 0.242587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131926 3.589901
2 0.242586 6.601110
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.090517357571997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3034 %
Double Excitation Contribution (+/-): 0.0277 % / 6.6690 %
||T1||/||T2|| : 3.7327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.903936 |
| 3 1 | 2 2 | 7 | | -0.334845 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.179272 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.136211 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.076936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.193187
Printed all double excitations greater than 0.051756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8362 %
Double Excitation Contribution (+/-): 0.0257 % / 6.1381 %
||T1||/||T2|| : 3.9018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.237348 |
| 3 1 | 2 2 | 7 | | 0.923807 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.142196 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.098336 |
| 3 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.061117 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.099195 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.090324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.193738
Printed all double excitations greater than 0.049654
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132161 3.596296
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132161 3.596290
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.200942462769930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3476 %
Double Excitation Contribution (+/-): 0.0276 % / 6.6249 %
||T1||/||T2|| : 3.7459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.904238 |
| 3 1 | 2 2 | 7 | | -0.334661 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.178504 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.135710 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.076988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.193233
Printed all double excitations greater than 0.051585
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.625407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3508097160 9.5460179670
2 0.4337650357 11.8033470433
3 0.5493182283 14.9477093638
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.982293993556610
@@ 4 2 -104.899338673867220
@@ 4 3 -104.783785481267827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0429 %
Double Excitation Contribution : 22.9571 %
||T1||/||T2|| : 1.8319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.877467 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.130861 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.327794 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.254171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.175548
Printed all double excitations greater than 0.095827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9872 %
Double Excitation Contribution : 98.0128 %
||T1||/||T2|| : 0.1424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.140164 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.536232 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.457843 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.457842 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.312726 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.279679 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.279201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.028194
Printed all double excitations greater than 0.198003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6843 %
Double Excitation Contribution : 92.3157 %
||T1||/||T2|| : 0.2885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.276899 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.591914 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.524766 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.228298 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.406831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.055441
Printed all double excitations greater than 0.192162
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= 0.549318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351062 9.552891
2 0.436423 11.875674
3 0.551926 15.018666
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= 0.551926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351055 9.552680
2 0.436336 11.873297
3 0.551841 15.016358
Converged root to diff. 0.000085 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.781262673762370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0942 %
Double Excitation Contribution : 22.9058 %
||T1||/||T2|| : 1.8346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.877760 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.131126 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.327858 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.254653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.175607
Printed all double excitations greater than 0.095720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0980 %
Double Excitation Contribution : 97.9020 %
||T1||/||T2|| : 0.1464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.144060 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.531305 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.457514 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.457513 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.315959 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.281202 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.281877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.028969
Printed all double excitations greater than 0.197891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7934 %
Double Excitation Contribution : 92.2066 %
||T1||/||T2|| : 0.2907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.278846 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.591461 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.519925 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.228450 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.408080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.055833
Printed all double excitations greater than 0.192049
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= 0.436336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351408 9.562307
2 0.440020 11.973564
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= 0.440020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351399 9.562041
2 0.439910 11.970569
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= 0.439910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351399 9.562049
2 0.439914 11.970659
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.893190079851422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1634 %
Double Excitation Contribution : 22.8366 %
||T1||/||T2|| : 1.8382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.878155 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.131488 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.327890 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.255225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.175685
Printed all double excitations greater than 0.095575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2526 %
Double Excitation Contribution : 97.7474 %
||T1||/||T2|| : 0.1518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.149309 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.524405 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.456886 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.456886 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.320458 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.283411 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.285817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.030017
Printed all double excitations greater than 0.197735
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351653 9.568964
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351652 9.568946
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.981451406924108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2163 %
Double Excitation Contribution : 22.7837 %
||T1||/||T2|| : 1.8410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.878457 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.131662 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.327875 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.255496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.175746
Printed all double excitations greater than 0.095465
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.573539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3531058896 9.6085000294
2 0.4395377504 11.9604306013
3 0.5359244762 14.5832468289
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.979997819943222
@@ 4 2 -104.893565959154188
@@ 4 3 -104.797179233384085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3090 %
Double Excitation Contribution (+/-): 0.0285 % / 6.6626 %
||T1||/||T2|| : 3.7343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.965668 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.072181 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.186676 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.144755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.193193
Printed all double excitations greater than 0.051734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1412 %
Double Excitation Contribution (+/-): 0.0979 % / 99.7609 %
||T1||/||T2|| : 0.0376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.023312 |
| 2 3 | 2 1 | 11 | | -0.012651 |
| 3 2 | 1 1 | 5 | | -0.023312 |
| 3 2 | 2 1 | 6 | | 0.012651 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | -0.627148 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | 0.498481 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.498481 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | -0.301039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.007515
Printed all double excitations greater than 0.199859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.2192 %
Double Excitation Contribution (+/-): 0.6414 % / 43.1393 %
||T1||/||T2|| : 1.1332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.749704 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.183192 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.340340 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.463593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.149959
Printed all double excitations greater than 0.132334
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= 0.535924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353202 9.611104
2 0.441002 12.000279
3 0.536491 14.598671
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= 0.536491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353200 9.611070
2 0.440980 11.999689
3 0.536484 14.598459
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.796620194993096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3248 %
Double Excitation Contribution (+/-): 0.0283 % / 6.6469 %
||T1||/||T2|| : 3.7391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.965751 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.072208 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.186386 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.144574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.193210
Printed all double excitations greater than 0.051673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1428 %
Double Excitation Contribution (+/-): 0.0994 % / 99.7578 %
||T1||/||T2|| : 0.0378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.023435 |
| 2 3 | 2 1 | 11 | | -0.012737 |
| 3 2 | 1 1 | 5 | | -0.023435 |
| 3 2 | 2 1 | 6 | | 0.012737 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | -0.625410 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | 0.499029 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.499029 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | -0.302664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.007557
Printed all double excitations greater than 0.199857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.5497 %
Double Excitation Contribution (+/-): 0.6461 % / 42.8042 %
||T1||/||T2|| : 1.1408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.751908 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.182057 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.343191 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.464059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.150399
Printed all double excitations greater than 0.131834
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= 0.440980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353407 9.616681
2 0.444468 12.094599
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= 0.444468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353403 9.616575
2 0.444346 12.091278
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= 0.444346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353403 9.616578
2 0.444351 12.091395
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.888753113527372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3559 %
Double Excitation Contribution (+/-): 0.0278 % / 6.6163 %
||T1||/||T2|| : 3.7485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.965912 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.072364 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.185731 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.144274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.193242
Printed all double excitations greater than 0.051552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1457 %
Double Excitation Contribution (+/-): 0.1030 % / 99.7513 %
||T1||/||T2|| : 0.0382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.023651 |
| 2 3 | 2 1 | 11 | | -0.012910 |
| 3 2 | 1 1 | 5 | | -0.023651 |
| 3 2 | 2 1 | 6 | | 0.012910 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | -0.621385 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | 0.500223 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.500223 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | -0.306568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.007635
Printed all double excitations greater than 0.199854
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.353403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353629 9.622732
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.353629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353629 9.622725
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.979475061446493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3948 %
Double Excitation Contribution (+/-): 0.0275 % / 6.5777 %
||T1||/||T2|| : 3.7603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.966115 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.072371 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.185062 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.143807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.193282
Printed all double excitations greater than 0.051401
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.0731455196
Total MP2 energy: -105.3067891300
Total CC2 energy: -105.3224085980
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1517548 | 4.12946 | 33306.319 | 88.41 |
| ^1A1 | 2 | 0.1781318 | 4.84721 | 39095.412 | 96.25 |
| ^1A1 | 3 | 0.2127110 | 5.78816 | 46684.669 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0291435 | 0.79303 | 6396.251 | 99.64 |
| ^3A1 | 2 | 0.1394507 | 3.79465 | 30605.899 | 98.07 |
| ^3A1 | 3 | 0.2069343 | 5.63097 | 45416.824 | 97.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1473113 | 4.00854 | 32331.084 | 88.60 |
| ^1B1 | 2 | 0.2702309 | 7.35336 | 59308.822 | 90.97 |
| ^1B1 | 3 | 0.3981375 | 10.83387 | 87381.084 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1384510 | 3.76744 | 30386.487 | 97.80 |
| ^3B1 | 2 | 0.2498908 | 6.79988 | 54844.696 | 97.91 |
| ^3B1 | 3 | 0.3894919 | 10.59861 | 85483.584 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1473113 | 4.00854 | 32331.084 | 88.60 |
| ^1B2 | 2 | 0.2702309 | 7.35336 | 59308.822 | 90.97 |
| ^1B2 | 3 | 0.3981375 | 10.83387 | 87381.084 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1384510 | 3.76744 | 30386.487 | 97.80 |
| ^3B2 | 2 | 0.2498908 | 6.79988 | 54844.696 | 97.91 |
| ^3B2 | 3 | 0.3894919 | 10.59861 | 85483.584 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3656589 | 9.95008 | 80252.848 | 91.34 |
| ^1A2 | 2 | 0.6001130 | 16.32991 | 131709.577 | 0.45 |
| ^1A2 | 3 | 0.6748251 | 18.36293 | 148106.990 | 86.15 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3649093 | 9.92969 | 80088.325 | 98.32 |
| ^3A2 | 2 | 0.5991277 | 16.30309 | 131493.337 | 0.02 |
| ^3A2 | 3 | 0.6734092 | 18.32440 | 147796.238 | 94.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.1706538402
2 ^1A1 -105.1442767909
3 ^1A1 -105.1096975930
1 ^3A1 -105.2932651328
2 ^3A1 -105.1829578606
3 ^3A1 -105.1154743195
1 ^1B1 -105.1750973402
2 ^1B1 -105.0521777203
3 ^1B1 -104.9242710806
1 ^3B1 -105.1839575763
2 ^3B1 -105.0725177748
3 ^3B1 -104.9329167262
1 ^1B2 -105.1750973402
2 ^1B2 -105.0521777203
3 ^1B2 -104.9242710806
1 ^3B2 -105.1839575763
2 ^3B2 -105.0725177748
3 ^3B2 -104.9329167262
1 ^1A2 -104.9567497130
2 ^1A2 -104.7222956033
3 ^1A2 -104.6475834930
1 ^3A2 -104.9574993383
2 ^3A2 -104.7232808649
3 ^3A2 -104.6489993803
Total SCF energy: -105.0731455196
Total RSTAR energy: -105.3224085980
Total CCSD energy: -105.3260060151
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1506285 | 4.09881 | 33059.134 | 77.67 |
| ^1A1 | 2 | 0.1841766 | 5.01170 | 40422.085 | 89.13 |
| ^1A1 | 3 | 0.2072517 | 5.63960 | 45486.479 | 84.73 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0298491 | 0.81223 | 6551.112 | 99.70 |
| ^3A1 | 2 | 0.1415006 | 3.85043 | 31055.789 | 96.11 |
| ^3A1 | 3 | 0.1985854 | 5.40378 | 43584.459 | 93.50 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1425317 | 3.87848 | 31282.091 | 77.83 |
| ^1B1 | 2 | 0.2583528 | 7.03014 | 56701.882 | 77.37 |
| ^1B1 | 3 | 0.3737185 | 10.16940 | 82021.740 | 53.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1363048 | 3.70904 | 29915.455 | 95.06 |
| ^3B1 | 2 | 0.2472149 | 6.72706 | 54257.404 | 95.30 |
| ^3B1 | 3 | 0.3368662 | 9.16659 | 73933.577 | 56.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1425317 | 3.87848 | 31282.091 | 77.83 |
| ^1B2 | 2 | 0.2583528 | 7.03014 | 56701.882 | 77.37 |
| ^1B2 | 3 | 0.3737185 | 10.16940 | 82021.740 | 53.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1363048 | 3.70904 | 29915.455 | 95.06 |
| ^3B2 | 2 | 0.2472149 | 6.72706 | 54257.404 | 95.30 |
| ^3B2 | 3 | 0.3368662 | 9.16659 | 73933.577 | 56.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3575532 | 9.72952 | 78473.856 | 81.22 |
| ^1A2 | 2 | 0.5119110 | 13.92981 | 112351.486 | 4.13 |
| ^1A2 | 3 | 0.6254074 | 17.01820 | 137261.067 | 9.81 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3581665 | 9.74621 | 78608.462 | 95.14 |
| ^3A2 | 2 | 0.5278080 | 14.36239 | 115840.462 | 0.37 |
| ^3A2 | 3 | 0.5735391 | 15.60679 | 125877.281 | 50.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.1753775169
2 ^1A1 -105.1418294436
3 ^1A1 -105.1187543640
1 ^3A1 -105.2961569528
2 ^3A1 -105.1845054281
3 ^3A1 -105.1274206061
1 ^1B1 -105.1834743220
2 ^1B1 -105.0676532306
3 ^1B1 -104.9522874672
1 ^3B1 -105.1897011726
2 ^3B1 -105.0787910918
3 ^3B1 -104.9891398486
1 ^1B2 -105.1834743220
2 ^1B2 -105.0676532306
3 ^1B2 -104.9522874672
1 ^3B2 -105.1897011726
2 ^3B2 -105.0787910918
3 ^3B2 -104.9891398486
1 ^1A2 -104.9684528147
2 ^1A2 -104.8140949760
3 ^1A2 -104.7005985699
1 ^3A2 -104.9678395052
2 ^3A2 -104.7981980307
3 ^3A2 -104.7524669157
Total SCF energy: -105.0731455196
Total RSTAR energy: -105.3260060151
Total CC3 energy: -105.3331037096
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1450433 | 3.94683 | 31833.314 | 72.41 |
| ^1A1 | 2 | 0.1715924 | 4.66927 | 37660.188 | 89.46 |
| ^1A1 | 3 | 0.2002037 | 5.44782 | 43939.639 | 80.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0317734 | 0.86460 | 6973.461 | 99.66 |
| ^3A1 | 2 | 0.1381763 | 3.75997 | 30326.201 | 94.72 |
| ^3A1 | 3 | 0.1935450 | 5.26663 | 42478.222 | 91.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1367856 | 3.72212 | 30020.964 | 72.77 |
| ^1B1 | 2 | 0.2518058 | 6.85198 | 55264.978 | 72.32 |
| ^1B1 | 3 | 0.3464569 | 9.42757 | 76038.492 | 35.01 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1321612 | 3.59629 | 29006.041 | 93.35 |
| ^3B1 | 2 | 0.2425864 | 6.60111 | 53241.550 | 93.84 |
| ^3B1 | 3 | 0.3020389 | 8.21890 | 66289.877 | 58.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1367856 | 3.72212 | 30020.964 | 72.77 |
| ^1B2 | 2 | 0.2518058 | 6.85198 | 55264.978 | 72.32 |
| ^1B2 | 3 | 0.3464569 | 9.42757 | 76038.492 | 35.01 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1321612 | 3.59629 | 29006.041 | 93.35 |
| ^3B2 | 2 | 0.2425864 | 6.60111 | 53241.550 | 93.84 |
| ^3B2 | 3 | 0.3020389 | 8.21890 | 66289.877 | 58.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3516523 | 9.56895 | 77178.759 | 77.22 |
| ^1A2 | 2 | 0.4399136 | 11.97066 | 96549.881 | 2.25 |
| ^1A2 | 3 | 0.5518410 | 15.01636 | 121115.107 | 7.79 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3536286 | 9.62273 | 77612.516 | 93.39 |
| ^3A2 | 2 | 0.4443506 | 12.09139 | 97523.682 | 0.15 |
| ^3A2 | 3 | 0.5364835 | 14.59846 | 117744.521 | 56.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.1880604586
2 ^1A1 -105.1615112637
3 ^1A1 -105.1328999806
1 ^3A1 -105.3013302816
2 ^3A1 -105.1949273709
3 ^3A1 -105.1395586857
1 ^1B1 -105.1963181328
2 ^1B1 -105.0812979410
3 ^1B1 -104.9866468448
1 ^3B1 -105.2009424628
2 ^3B1 -105.0905173576
3 ^3B1 -105.0310648041
1 ^1B2 -105.1963181328
2 ^1B2 -105.0812979410
3 ^1B2 -104.9866468448
1 ^3B2 -105.2009424628
2 ^3B2 -105.0905173576
3 ^3B2 -105.0310648041
1 ^1A2 -104.9814514069
2 ^1A2 -104.8931900799
3 ^1A2 -104.7812626738
1 ^3A2 -104.9794750614
2 ^3A2 -104.8887531135
3 ^3A2 -104.7966201950
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 639.032 108.666
Date and time (Linux) : Wed Oct 9 16:45:45 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 39 seconds
Total wall time used in DALTON: 1 minute 49 seconds
Date and time (Linux) : Wed Oct 9 16:45:45 2019
Host name : nazare087.cluster
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