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BSE-PES/Data/diatomics/LIF/DZ-FC/lif_lif-10.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 16:43:45 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.26969689 Isotope 1
3 : 0.00000000 0.00000000 -0.73030311 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 -0.7303031074
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2696968926
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 : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.434813 0.000000 1.000000 0.000000
IC 1.434813 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 352226.39 MHz ( 11.749008 cm-1)
@ Nuclear repulsion energy : 27.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 Li px 4
18 Li px 7
19 Li dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 Li py 5
24 Li py 8
25 Li dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 Li dxy 11
30 F dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.23636271 0.60077405 2.00396652
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.412946 -3.312766 -1.172966 -0.311519 -0.173064
-0.105938
Huckel EWMO eigenvalues for symmetry : 2
-0.749063 -0.110937
Huckel EWMO eigenvalues for symmetry : 3
-0.749063 -0.110937
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:43:45 2019
Host name : nazare062.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -101.551466671 5.04D+00 -1.02D+02 4 1 1 0
Virial theorem: -V/T = 1.868398
@ MULPOP Li 0.34; F -0.34;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -103.462731296 2.38D+00 -1.91D+00 4 1 1 0
Virial theorem: -V/T = 1.976352
@ MULPOP Li -0.69; F 0.69;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -103.790360371 6.92D-01 -3.28D-01 4 1 1 0
Virial theorem: -V/T = 1.943969
@ MULPOP Li -0.42; F 0.42;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -103.822247016 1.68D-01 -3.19D-02 4 1 1 0
Virial theorem: -V/T = 1.950974
@ MULPOP Li -0.44; F 0.44;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -103.829356637 4.74D-02 -7.11D-03 4 1 1 0
Virial theorem: -V/T = 1.951544
@ MULPOP Li -0.45; F 0.45;
-----------------------------------------------------------------------------
@ 6 -103.830457013 1.51D-02 -1.10D-03 4 1 1 0
Virial theorem: -V/T = 1.951523
@ MULPOP Li -0.45; F 0.45;
-----------------------------------------------------------------------------
@ 7 -103.830600398 4.44D-03 -1.43D-04 4 1 1 0
Virial theorem: -V/T = 1.951555
@ MULPOP Li -0.46; F 0.46;
-----------------------------------------------------------------------------
@ 8 -103.830605751 6.33D-04 -5.35D-06 4 1 1 0
Virial theorem: -V/T = 1.951504
@ MULPOP Li -0.46; F 0.46;
-----------------------------------------------------------------------------
@ 9 -103.830605847 6.08D-05 -9.58D-08 4 1 1 0
Virial theorem: -V/T = 1.951500
@ MULPOP Li -0.46; F 0.46;
-----------------------------------------------------------------------------
@ 10 -103.830605848 7.27D-06 -1.00D-09 4 1 1 0
Virial theorem: -V/T = 1.951500
@ MULPOP Li -0.46; F 0.46;
-----------------------------------------------------------------------------
@ 11 -103.830605848 1.24D-06 -2.30D-11 4 1 1 0
Virial theorem: -V/T = 1.951500
@ MULPOP Li -0.46; F 0.46;
-----------------------------------------------------------------------------
@ 12 -103.830605848 3.05D-07 -3.13D-13 4 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -103.830605847639 3.05D-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 -27.10618030 -4.35479830 -1.75405152 -0.24829444 0.02068896
0.10024857 0.20911475 0.30801445 0.33320162 0.58236549
1.02879216 1.48100075 2.24215073 3.33786367 5.55986601
7.64626306
2 B1 -1.42366020 0.04122185 0.18581954 0.33324658 1.25060952
3.03091864
3 B2 -1.42366020 0.04122185 0.18581954 0.33324658 1.25060952
3.03091864
4 A2 0.33320162 3.33786367
E(LUMO) : 0.02068896 au (symmetry 1)
- E(HOMO) : -0.24829444 au (symmetry 1)
------------------------------------------
gap : 0.26898340 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.036 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -103.830605847639
@ Nuclear repulsion: 27.000000000000
@ Electronic energy: -130.830605847639
@ Final gradient norm: 0.000000304938
Date and time (Linux) : Wed Oct 9 16:43:45 2019
Host name : nazare062.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0035 -0.9924 0.3374 -0.2353 -0.0964 -0.1680 -0.2154
2 Li :s -0.0122 -0.3784 0.0512 -0.9482 -0.4669 -0.6445 -0.7383
3 Li :s 0.0006 0.0266 -0.0006 -0.1766 0.8921 1.4731 0.9623
4 Li :pz 0.0003 -0.0092 -0.0031 0.2742 0.1380 0.5188 -1.4349
5 Li :pz -0.0001 0.0103 0.0022 -0.0835 0.7719 -0.8149 0.7306
6 Li :dxx 0.0024 0.0709 -0.0149 0.0551 -0.0394 -0.1245 -0.1297
7 Li :dyy 0.0024 0.0709 -0.0149 0.0551 -0.0394 -0.1245 -0.1297
8 Li :dzz 0.0029 0.0990 -0.0083 0.0553 0.0124 -0.1062 -0.2256
9 F :s -1.0019 -0.0036 -0.0350 0.0590 0.0040 0.0318 0.0143
10 F :s -0.0114 -0.5450 -0.9668 0.4030 -0.0347 0.1592 0.2056
11 F :s 0.0095 0.5598 0.0025 -0.2799 -0.1854 -0.4197 0.3863
12 F :pz 0.0107 0.3769 -0.4892 -0.1130 -0.0606 -0.0724 0.2594
13 F :pz -0.0084 -0.3498 0.1358 0.3102 0.1091 0.1933 0.2891
14 F :dxx 0.0011 0.0064 -0.0145 0.0021 -0.0005 0.0049 -0.0069
15 F :dyy 0.0011 0.0064 -0.0145 0.0021 -0.0005 0.0049 -0.0069
16 F :dzz -0.0001 -0.0300 0.0185 0.0124 0.0050 0.0074 -0.0075
Orbital 8 9 10 11 12 13 14
1 Li :s 0.2451 0.0000 0.8438 1.1642 -1.1378 2.8406 -0.0000
2 Li :s 0.1260 0.0000 3.2928 0.5373 -3.2297 7.3373 -0.0000
3 Li :s -0.2889 -0.0000 0.3843 0.0268 -0.1008 -0.5023 -0.0000
4 Li :pz 0.1786 -0.0000 0.8577 0.1407 0.7124 0.6376 -0.0000
5 Li :pz -0.1205 0.0000 -0.3283 -0.1199 -0.2217 -0.2368 0.0000
6 Li :dxx -0.2181 -0.4985 -1.0469 -0.0886 0.7399 -1.4626 -0.0572
7 Li :dyy -0.2181 0.4985 -1.0469 -0.0886 0.7399 -1.4626 0.0572
8 Li :dzz 0.6727 -0.0000 -0.7087 -0.3315 1.0617 -1.4765 0.0000
9 F :s -0.0191 0.0000 -0.0369 -0.2770 0.1347 0.7883 -0.0000
10 F :s -0.1921 0.0000 -0.2617 -1.4381 0.6966 2.9471 -0.0000
11 F :s -0.1680 -0.0000 -0.3681 0.9357 -0.6544 -5.5032 0.0000
12 F :pz 0.1778 -0.0000 0.0601 1.2339 1.2256 -0.1778 0.0000
13 F :pz -0.2217 0.0000 -0.7228 -0.2535 -2.1596 0.7247 -0.0000
14 F :dxx -0.0133 -0.0146 0.0154 -0.0914 0.0598 0.0267 0.5016
15 F :dyy -0.0133 0.0146 0.0154 -0.0914 0.0598 0.0267 -0.5016
16 F :dzz 0.0245 0.0000 -0.0105 0.0640 0.0197 0.2680 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px 0.0065 -0.0611 1.5525 -0.1608 -0.9679 0.1329
2 Li :px -0.0001 -0.9648 -0.9450 0.0907 0.3456 -0.0719
3 Li :dxz 0.0277 -0.0419 0.1307 -1.0712 -0.3566 -0.0823
4 F :px -1.1332 0.1181 -0.3097 0.0546 -1.2231 0.1665
5 F :px 0.1689 -0.0217 -0.2504 0.2440 2.1953 -0.1434
6 F :dxz 0.0862 -0.0070 0.0239 -0.0402 0.0300 1.0004
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py 0.0065 -0.0611 1.5525 -0.1608 -0.9679 0.1329
2 Li :py -0.0001 -0.9648 -0.9450 0.0907 0.3456 -0.0719
3 Li :dyz 0.0277 -0.0419 0.1307 -1.0712 -0.3566 -0.0823
4 F :py -1.1332 0.1181 -0.3097 0.0546 -1.2231 0.1665
5 F :py 0.1689 -0.0217 -0.2504 0.2440 2.1953 -0.1434
6 F :dyz 0.0862 -0.0070 0.0239 -0.0402 0.0300 1.0004
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9971 -0.1144
2 F :dxy -0.0291 1.0032
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:43:45 2019
Host name : nazare062.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 -27.1062
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -4.3548
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 : -103.9678846152773701
Iter. 1: Coupled cluster CC2 energy : -103.9678718966952289
Iter. 2: Coupled cluster CC2 energy : -103.9685473586346376
Iter. 3: Coupled cluster CC2 energy : -103.9685881906354439
Iter. 4: Coupled cluster CC2 energy : -103.9685754866148528
Iter. 5: Coupled cluster CC2 energy : -103.9685761524518455
Iter. 6: Coupled cluster CC2 energy : -103.9685771018794327
Iter. 7: Coupled cluster CC2 energy : -103.9685768460623478
Iter. 8: Coupled cluster CC2 energy : -103.9685768176168352
Iter. 9: Coupled cluster CC2 energy : -103.9685768119858409
CC2 energy converged to within 0.10D-07 is -103.968576811986
Final 2-norm of the CC vector function: 5.65163187D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -103.8306058476
Total MP2 energy: -103.9678846153
Total CC2 energy: -103.9685768120
+--------------------------------------------+
! 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 0.1322348863 3.5982942975
2 0.2163718181 5.8877766748
3 0.2771447252 7.5414916003
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.836341925668691
@@ 1 2 -103.752204993876759
@@ 1 3 -103.691432086743973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4250 %
Double Excitation Contribution : 2.5750 %
||T1||/||T2|| : 6.1510
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 | | 0.970538 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.107902 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.075731 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.040587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197408
Printed all double excitations greater than 0.032094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6782 %
Double Excitation Contribution : 1.3218 %
||T1||/||T2|| : 8.6402
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 | | 0.991970 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.037552 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.084127 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.028218 |
| 2 2 1 1 | 1 1 2 2 | 6 6 | 616 | 0.027829 |
| 3 3 1 1 | 1 1 2 2 | 6 6 | 916 | 0.027829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6326 %
Double Excitation Contribution : 2.3674 %
||T1||/||T2|| : 6.4219
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 | | 0.962962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.043727 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.035650 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.071545 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.034877 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.037444 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.038371 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | 0.036763 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | 0.036763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.197618
Printed all double excitations greater than 0.030773
--------------------------
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 0.1043667175 2.8399628483
2 0.1904773528 5.1831524303
3 0.2353000786 6.4028408429
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.864210094498617
@@ 1 2 -103.778099459185896
@@ 1 3 -103.733276733405660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7801 %
Double Excitation Contribution (+/-): 0.0187 % / 0.2013 %
||T1||/||T2|| : 21.3005
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 | | 0.925285 |
| 1 1 | 2 2 | 14 | | 0.207897 |
| 1 1 | 3 2 | 15 | | -0.301006 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.024758 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.011306 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.017890 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.014468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199780
Printed all double excitations greater than 0.009379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7263 %
Double Excitation Contribution (+/-): 0.0106 % / 0.2631 %
||T1||/||T2|| : 19.0893
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 | | 0.969062 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.038538 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.024126 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | (-) 622 | -0.012044 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | (-) 922 | -0.012044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199726
Printed all double excitations greater than 0.010463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6836 %
Double Excitation Contribution (+/-): 0.0330 % / 0.2834 %
||T1||/||T2|| : 17.7507
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 | | 0.302157 |
| 1 1 | 3 2 | 15 | | 0.812650 |
| 1 1 | 4 2 | 16 | | 0.489326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.019900 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.030729 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.018220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199683
Printed all double excitations greater than 0.011249
*******************************************************************************
--------------------------
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 0.1542175630 4.1964733577
2 0.2764044064 7.5213464986
3 0.3764190903 10.2428844908
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.814359249024207
@@ 2 2 -103.692172405634196
@@ 2 3 -103.592157721659632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7322 %
Double Excitation Contribution : 3.2678 %
||T1||/||T2|| : 5.4408
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 | | 0.970053 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.103610 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.097475 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.039073 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.045833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196705
Printed all double excitations greater than 0.036154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1406 %
Double Excitation Contribution : 2.8594 %
||T1||/||T2|| : 5.8286
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 | | 0.969426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.049005 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.056529 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.044555 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.054857 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.041542 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.065526 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.034934 |
| 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.036007 |
| 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.054857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.033819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2744 %
Double Excitation Contribution : 3.7256 %
||T1||/||T2|| : 5.0834
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 | | -0.974732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.093410 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.067613 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.105938 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.063184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196239
Printed all double excitations greater than 0.038604
*******************************************************************************
--------------------------
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 0.1086960339 2.9577695401
2 0.2301548197 6.2628312272
3 0.3432274213 9.3396932313
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.859880778102848
@@ 2 2 -103.738421992263326
@@ 2 3 -103.625349390725006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7900 %
Double Excitation Contribution (+/-): 0.0131 % / 0.1969 %
||T1||/||T2|| : 21.8006
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 | | 0.861106 |
| 2 1 | 2 2 | 7 | | -0.494996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 221 | 0.009631 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.024539 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.022500 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.011234 |
| 2 3 3 1 | 4 4 1 1 | 13 4 | (-) 871 | -0.009631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199790
Printed all double excitations greater than 0.009164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6080 %
Double Excitation Contribution (+/-): 0.0112 % / 0.3808 %
||T1||/||T2|| : 15.9403
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 | | 0.500442 |
| 2 1 | 2 2 | 7 | | 0.836723 |
| 2 1 | 3 2 | 8 | | 0.210577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.028847 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.030184 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.025560 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.022274 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.016889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9990
Printed all single excitations greater than 0.199608
Printed all double excitations greater than 0.012522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7896 %
Double Excitation Contribution (+/-): 0.0142 % / 0.1962 %
||T1||/||T2|| : 21.7800
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 | | -0.230735 |
| 2 1 | 3 2 | 8 | | 0.971522 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.011683 |
| 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.025408 |
| 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | -0.017597 |
| 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | 0.013562 |
| 1 1 2 1 | 4 11 1 1 | 14 11 | (-) 254 | 0.010325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
Printed all single excitations greater than 0.199790
Printed all double excitations greater than 0.009173
*******************************************************************************
--------------------------
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 0.1542175630 4.1964733577
2 0.2764044064 7.5213464986
3 0.3764190903 10.2428844908
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.814359249024193
@@ 3 2 -103.692172405634196
@@ 3 3 -103.592157721659632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7322 %
Double Excitation Contribution : 3.2678 %
||T1||/||T2|| : 5.4408
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 | | 0.970053 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.103610 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.097475 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.039073 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.045833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196705
Printed all double excitations greater than 0.036154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1406 %
Double Excitation Contribution : 2.8594 %
||T1||/||T2|| : 5.8286
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 | | 0.969426 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.049005 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.056529 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.044555 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.054857 |
| 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.036007 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.041542 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.065526 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.034934 |
| 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.054857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.033819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2744 %
Double Excitation Contribution : 3.7256 %
||T1||/||T2|| : 5.0834
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 | | -0.974732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.093410 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.067613 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.105938 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.063184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196239
Printed all double excitations greater than 0.038604
*******************************************************************************
--------------------------
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 0.1086960339 2.9577695401
2 0.2301548197 6.2628312272
3 0.3432274213 9.3396932313
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.859880778102848
@@ 3 2 -103.738421992263326
@@ 3 3 -103.625349390725006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7900 %
Double Excitation Contribution (+/-): 0.0131 % / 0.1969 %
||T1||/||T2|| : 21.8006
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 | | 0.861106 |
| 3 1 | 2 2 | 7 | | -0.494996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 221 | -0.009631 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.024539 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.022500 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.011234 |
| 2 2 3 1 | 4 4 1 1 | 13 4 | (-) 871 | -0.009631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199790
Printed all double excitations greater than 0.009164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6080 %
Double Excitation Contribution (+/-): 0.0112 % / 0.3808 %
||T1||/||T2|| : 15.9403
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 | | 0.500442 |
| 3 1 | 2 2 | 7 | | 0.836723 |
| 3 1 | 3 2 | 8 | | 0.210577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.028847 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.030184 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.025560 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.022274 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.016889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9990
Printed all single excitations greater than 0.199608
Printed all double excitations greater than 0.012522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7896 %
Double Excitation Contribution (+/-): 0.0142 % / 0.1962 %
||T1||/||T2|| : 21.7800
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 | | -0.230735 |
| 3 1 | 3 2 | 8 | | 0.971522 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.011683 |
| 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.025408 |
| 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | -0.017597 |
| 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | 0.013562 |
| 1 1 3 1 | 2 11 1 1 | 14 11 | (-) 254 | 0.010325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
Printed all single excitations greater than 0.199790
Printed all double excitations greater than 0.009173
*******************************************************************************
--------------------------
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.140
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.141
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3593055235 9.7772006489
2 0.5815374669 15.8244394444
3 0.7233985737 19.6846765251
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.609271288479249
@@ 4 2 -103.387039345081817
@@ 4 3 -103.245178238313656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4652 %
Double Excitation Contribution : 5.5348 %
||T1||/||T2|| : 4.1313
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 | | 0.971902 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.109890 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.094589 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.094589 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.115777 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.048537 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.050265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.194386
Printed all double excitations greater than 0.047052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0729 %
Double Excitation Contribution : 98.9271 %
||T1||/||T2|| : 0.1041
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 | | 0.103056 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.993593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9989
Printed all single excitations greater than 0.020717
Printed all double excitations greater than 0.198924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0436 %
Double Excitation Contribution : 99.9564 %
||T1||/||T2|| : 0.0209
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 | | 0.014065 |
| 2 3 | 2 1 | 11 | | 0.004476 |
| 3 2 | 1 1 | 5 | | -0.014066 |
| 3 2 | 2 1 | 6 | | -0.004479 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.706952 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.706945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004176
Printed all double excitations greater than 0.199956
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 3
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 0.3338878745 9.0855512366
2 0.5789634781 15.7543976457
3 0.7233753570 19.6840447665
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.634688937466322
@@ 4 2 -103.389613333901622
@@ 4 3 -103.245201455015362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8713 %
Double Excitation Contribution (+/-): 0.0093 % / 0.1194 %
||T1||/||T2|| : 27.8569
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 | | 0.999246 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.020489 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.016822 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.010083 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.008523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.199871
Printed all double excitations greater than 0.007175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0444 %
Double Excitation Contribution (+/-): 0.0001 % / 99.9555 %
||T1||/||T2|| : 0.0211
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 | | 0.014826 |
| 3 2 | 1 1 | 5 | | -0.014829 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.999776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004214
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2115 %
Double Excitation Contribution (+/-): 0.0007 % / 99.7878 %
||T1||/||T2|| : 0.0460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 11 | | 0.017643 |
| 3 2 | 1 1 | 5 | | 0.042045 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | 0.998930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.009197
Printed all double excitations greater than 0.199788
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 : -103.9685768119858409
Iter. 1: Coupled cluster CCSD energy : -103.9821692946726301
Iter. 2: Coupled cluster CCSD energy : -103.9864658421272168
Iter. 3: Coupled cluster CCSD energy : -103.9863806002576183
Iter. 4: Coupled cluster CCSD energy : -103.9863738576774352
Iter. 5: Coupled cluster CCSD energy : -103.9863719043950141
Iter. 6: Coupled cluster CCSD energy : -103.9863720626390204
Iter. 7: Coupled cluster CCSD energy : -103.9863721806288055
Iter. 8: Coupled cluster CCSD energy : -103.9863721564159960
Iter. 9: Coupled cluster CCSD energy : -103.9863721550324414
CCSD energy converged to within 0.10D-07 is -103.986372155032
Final 2-norm of the CC vector function: 1.21083857D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -103.8306058476
Total RSTAR energy: -103.9685768120
Total CCSD energy: -103.9863721550
+--------------------------------------------+
! 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 0.1296026335 3.5266670545
2 0.2159339925 5.8758628352
3 0.2759612915 7.5092887307
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.856769521541835
@@ 1 2 -103.770438162485050
@@ 1 3 -103.710410863510774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4255 %
Double Excitation Contribution : 6.5745 %
||T1||/||T2|| : 3.7697
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 | | 0.948636 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.151534 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.127354 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.104863 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | -0.059926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.193314
Printed all double excitations greater than 0.051282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7904 %
Double Excitation Contribution : 4.2096 %
||T1||/||T2|| : 4.7702
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 | | 0.975990 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.087920 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.136954 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.074967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7898 %
Double Excitation Contribution : 6.2102 %
||T1||/||T2|| : 3.8862
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 | | 0.941326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.063319 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.075374 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.078330 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.054939 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.071990 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | 0.084865 |
| 2 2 1 1 | 2 2 2 2 | 7 7 | 623 | -0.053885 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | 0.084865 |
| 3 3 1 1 | 2 2 2 2 | 7 7 | 923 | -0.053885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193690
Printed all double excitations greater than 0.049841
--------------------------
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 0.1082524201 2.9456981954
2 0.1934223417 5.2632896561
3 0.2374582731 6.4615683045
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.878119734919323
@@ 1 2 -103.792949813284821
@@ 1 3 -103.748913881882686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3911 %
Double Excitation Contribution (+/-): 0.0204 % / 0.5885 %
||T1||/||T2|| : 12.7759
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 | | 0.927435 |
| 1 1 | 3 2 | 15 | | -0.297163 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.040914 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.024272 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.035685 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.025431 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.016693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0863 %
Double Excitation Contribution (+/-): 0.0101 % / 0.9036 %
||T1||/||T2|| : 10.4136
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 | | 0.970014 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.071544 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.020714 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.041525 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | (-) 622 | -0.022637 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | (-) 922 | -0.022637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9645 %
Double Excitation Contribution (+/-): 0.0362 % / 0.9994 %
||T1||/||T2|| : 9.7760
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 | | 0.285930 |
| 1 1 | 3 2 | 15 | | 0.820588 |
| 1 1 | 4 2 | 16 | | 0.478499 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.032128 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.063224 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.030174 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.032756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020352
*******************************************************************************
--------------------------
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 0.1505249399 4.0959919726
2 0.2721142804 7.4046062333
3 0.3334741291 9.0742926520
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.835847215140291
@@ 2 2 -103.714257874619108
@@ 2 3 -103.652898025897898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3739 %
Double Excitation Contribution : 8.6261 %
||T1||/||T2|| : 3.2546
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 | | 0.938780 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.162484 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.150052 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.085595 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.073290 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.081107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.191179
Printed all double excitations greater than 0.058741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5711 %
Double Excitation Contribution : 8.4289 %
||T1||/||T2|| : 3.2960
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 | | 0.934456 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.096324 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.119336 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.093017 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.084005 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.113844 |
| 1 1 2 1 | 9 8 1 1 | 19 8 | 187 | 0.058734 |
| 2 3 3 1 | 3 4 1 1 | 12 4 | 870 | 0.058734 |
| 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191386
Printed all double excitations greater than 0.058065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7180 %
Double Excitation Contribution : 62.2820 %
||T1||/||T2|| : 0.7782
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 | | 0.155950 |
| 2 1 | 3 2 | 8 | | -0.581810 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.474309 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.180767 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.489551 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.229153 |
| 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.175436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.122830
Printed all double excitations greater than 0.157838
*******************************************************************************
--------------------------
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 0.1123906992 3.0583064967
2 0.2311760090 6.2906192010
3 0.3341233968 9.0919601238
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.873981455863756
@@ 2 2 -103.755196146033811
@@ 2 3 -103.652248758236283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3014 %
Double Excitation Contribution (+/-): 0.0144 % / 0.6842 %
||T1||/||T2|| : 11.9222
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 | | 0.862772 |
| 2 1 | 2 2 | 7 | | -0.487995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 221 | 0.016887 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.046016 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.040778 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.022937 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.023108 |
| 2 3 3 1 | 4 4 1 1 | 13 4 | (-) 871 | -0.016887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6667 %
Double Excitation Contribution (+/-): 0.0105 % / 1.3229 %
||T1||/||T2|| : 8.6023
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 | | 0.484890 |
| 2 1 | 2 2 | 7 | | 0.841257 |
| 2 1 | 3 2 | 8 | | 0.206502 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.054918 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.056464 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.040776 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.036617 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.028915 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.031872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.9377 %
Double Excitation Contribution (+/-): 0.0286 % / 58.0337 %
||T1||/||T2|| : 0.8499
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 | | 0.143037 |
| 2 1 | 2 2 | 7 | | -0.201396 |
| 2 1 | 3 2 | 8 | | 0.598155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.400908 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.520756 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.228683 |
| 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.187351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.129519
Printed all double excitations greater than 0.152397
*******************************************************************************
--------------------------
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 0.1505249399 4.0959919726
2 0.2721142804 7.4046062333
3 0.3334741291 9.0742926520
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.835847215140291
@@ 3 2 -103.714257874619108
@@ 3 3 -103.652898025897898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3739 %
Double Excitation Contribution : 8.6261 %
||T1||/||T2|| : 3.2546
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 | | 0.938780 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.162484 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.150052 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.085595 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.073290 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.081107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.191179
Printed all double excitations greater than 0.058741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5711 %
Double Excitation Contribution : 8.4289 %
||T1||/||T2|| : 3.2960
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 | | 0.934456 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.096324 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.119336 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.093017 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.084005 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.113844 |
| 1 1 3 1 | 7 8 1 1 | 19 8 | 187 | -0.058734 |
| 2 2 3 1 | 3 4 1 1 | 12 4 | 870 | 0.058734 |
| 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191386
Printed all double excitations greater than 0.058065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7180 %
Double Excitation Contribution : 62.2820 %
||T1||/||T2|| : 0.7782
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 | | 0.155950 |
| 3 1 | 3 2 | 8 | | -0.581810 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.474309 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.180767 |
| 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.175436 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.489551 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.229153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.122830
Printed all double excitations greater than 0.157838
*******************************************************************************
--------------------------
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 0.1123906992 3.0583064967
2 0.2311760090 6.2906192010
3 0.3341233968 9.0919601238
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.873981455863756
@@ 3 2 -103.755196146033811
@@ 3 3 -103.652248758236283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3014 %
Double Excitation Contribution (+/-): 0.0144 % / 0.6842 %
||T1||/||T2|| : 11.9222
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 | | 0.862772 |
| 3 1 | 2 2 | 7 | | -0.487995 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 221 | -0.016887 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.046016 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.040778 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.022937 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.023108 |
| 2 2 3 1 | 4 4 1 1 | 13 4 | (-) 871 | -0.016887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6667 %
Double Excitation Contribution (+/-): 0.0105 % / 1.3229 %
||T1||/||T2|| : 8.6023
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 | | 0.484890 |
| 3 1 | 2 2 | 7 | | 0.841257 |
| 3 1 | 3 2 | 8 | | 0.206502 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.054918 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.056464 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.040776 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.036617 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.028915 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.031872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.9377 %
Double Excitation Contribution (+/-): 0.0286 % / 58.0337 %
||T1||/||T2|| : 0.8499
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 | | 0.143037 |
| 3 1 | 2 2 | 7 | | -0.201396 |
| 3 1 | 3 2 | 8 | | 0.598155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.400908 |
| 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.187351 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.520756 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.228683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.129519
Printed all double excitations greater than 0.152397
*******************************************************************************
--------------------------
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 0.3034617135 8.2576132780
2 0.3973312499 10.8119332998
3 0.4366096384 11.8807526193
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.682910441572062
@@ 4 2 -103.589040905126339
@@ 4 3 -103.549762516667357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.8040 %
Double Excitation Contribution : 55.1960 %
||T1||/||T2|| : 0.9010
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 | | 0.669248 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.416204 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.357973 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.357973 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.281968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.133872
Printed all double excitations greater than 0.148588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8382 %
Double Excitation Contribution : 65.1618 %
||T1||/||T2|| : 0.7312
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 | | 0.590060 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.614411 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.261498 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.261498 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.196844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.118048
Printed all double excitations greater than 0.161446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0280 %
Double Excitation Contribution : 99.9720 %
||T1||/||T2|| : 0.0167
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 | | 0.011224 |
| 3 2 | 1 1 | 5 | | -0.011224 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.656847 |
| 3 2 1 1 | 3 1 2 2 | 8 6 | 128 | 0.256711 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.656847 |
| 3 2 1 1 | 1 3 2 2 | 6 8 | 174 | -0.256710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.003347
Printed all double excitations greater than 0.199972
*******************************************************************************
--------------------------
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 0.3324121710 9.0453953002
2 0.3367166861 9.1625271157
3 0.4406780162 11.9914588127
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.653959984068251
@@ 4 2 -103.649655468922063
@@ 4 3 -103.545694138796478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1358 %
Double Excitation Contribution (+/-): 0.0531 % / 99.8111 %
||T1||/||T2|| : 0.0369
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 | | 0.022227 |
| 2 3 | 2 1 | 11 | | -0.013349 |
| 3 2 | 1 1 | 5 | | -0.022223 |
| 3 2 | 2 1 | 6 | | 0.013349 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.656803 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.471029 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.471030 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.256035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.007369
Printed all double excitations greater than 0.199864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0627 %
Double Excitation Contribution (+/-): 0.0110 % / 0.9263 %
||T1||/||T2|| : 10.2805
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 | | 0.995195 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.058109 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.042912 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.035564 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.026130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9988
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4413 %
Double Excitation Contribution (+/-): 0.0392 % / 97.5196 %
||T1||/||T2|| : 0.1582
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 | | 0.152638 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | 0.641856 |
| 3 2 1 1 | 3 1 2 2 | 8 6 | (-) 128 | 0.248713 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.641903 |
| 3 2 1 1 | 1 3 2 2 | 6 8 | (-) 174 | -0.248547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.031249
Printed all double excitations greater than 0.197544
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 : -103.9863721550324414
Iter. 1: Coupled cluster CC3 energy : -103.9876978793439264
Iter. 2: Coupled cluster CC3 energy : -103.9878132980000487
Iter. 3: Coupled cluster CC3 energy : -103.9878762542200974
Iter. 4: Coupled cluster CC3 energy : -103.9878785899747271
Iter. 5: Coupled cluster CC3 energy : -103.9878772584226994
Iter. 6: Coupled cluster CC3 energy : -103.9878773114204051
Iter. 7: Coupled cluster CC3 energy : -103.9878773653302204
Iter. 8: Coupled cluster CC3 energy : -103.9878773618675183
CC3 energy converged to within 0.10D-07 is -103.987877361868
Final 2-norm of the CC vector function: 8.09053851D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -103.8306058476
Total RSTAR energy: -103.9863721550
Total CC3 energy: -103.9878773619
+--------------------------------------------+
! 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= 0.275961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1294548254 3.5226449921
2 0.2156292678 5.8675708530
3 0.2756522586 7.5008795171
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.858422536457240
@@ 1 2 -103.772248094067407
@@ 1 3 -103.712225103269546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8380 %
Double Excitation Contribution : 7.1620 %
||T1||/||T2|| : 3.6004
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 | | 0.945510 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.158733 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.131762 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.113436 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | -0.060503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.192705
Printed all double excitations greater than 0.053524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5771 %
Double Excitation Contribution : 4.4229 %
||T1||/||T2|| : 4.6486
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 | | 0.974742 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.090801 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.140099 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.076442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.195527
Printed all double excitations greater than 0.042062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9513 %
Double Excitation Contribution : 7.0487 %
||T1||/||T2|| : 3.6314
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 | | 0.936615 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.065815 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.079341 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.083571 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.055913 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.077331 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | 0.094502 |
| 2 2 1 1 | 2 2 2 2 | 7 7 | 623 | -0.057134 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | 0.094502 |
| 3 3 1 1 | 2 2 2 2 | 7 7 | 923 | -0.057134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.192822
Printed all double excitations greater than 0.053099
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= 0.275652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129455 3.522646
2 0.215629 5.867572
3 0.275652 7.500881
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -103.712225048072128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8380 %
Double Excitation Contribution : 7.1620 %
||T1||/||T2|| : 3.6004
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 | | 0.945510 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.158733 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.131762 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.113436 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | -0.060503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.192705
Printed all double excitations greater than 0.053524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5771 %
Double Excitation Contribution : 4.4229 %
||T1||/||T2|| : 4.6486
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 | | 0.974742 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.090801 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.140099 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.076442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.195527
Printed all double excitations greater than 0.042062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9513 %
Double Excitation Contribution : 7.0487 %
||T1||/||T2|| : 3.6314
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 | | 0.936615 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.065815 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.079341 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.083571 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.055913 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.077331 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | 0.094502 |
| 2 2 1 1 | 2 2 2 2 | 7 7 | 623 | -0.057134 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | 0.094502 |
| 3 3 1 1 | 2 2 2 2 | 7 7 | 923 | -0.057134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.192822
Printed all double excitations greater than 0.053099
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= 0.215629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129467 3.522983
2 0.215635 5.867736
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -103.772242012009286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8471 %
Double Excitation Contribution : 7.1529 %
||T1||/||T2|| : 3.6028
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 | | 0.945558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.158609 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.131695 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.113340 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | -0.060494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.192714
Printed all double excitations greater than 0.053490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5770 %
Double Excitation Contribution : 4.4230 %
||T1||/||T2|| : 4.6486
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 | | 0.974745 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.090802 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.140098 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.076442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.195527
Printed all double excitations greater than 0.042062
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129484 3.523432
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -103.858393602218896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8618 %
Double Excitation Contribution : 7.1382 %
||T1||/||T2|| : 3.6068
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 | | 0.945637 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.158407 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.131593 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.113153 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | -0.060491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.192730
Printed all double excitations greater than 0.053435
--------------------------
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= 0.237458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1087411568 2.9589973983
2 0.1936402775 5.2692199894
3 0.2375598090 6.4643312362
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.879136205023812
@@ 1 2 -103.794237084373947
@@ 1 3 -103.750317552842603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3536 %
Double Excitation Contribution (+/-): 0.0216 % / 0.6248 %
||T1||/||T2|| : 12.3976
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 | | 0.927213 |
| 1 1 | 3 2 | 15 | | -0.297015 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.042283 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.025348 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.036860 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.025752 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.017441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0247 %
Double Excitation Contribution (+/-): 0.0109 % / 0.9645 %
||T1||/||T2|| : 10.0762
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 | | 0.970282 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.074225 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.022234 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.042020 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | (-) 622 | -0.023396 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | (-) 922 | -0.023396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8547 %
Double Excitation Contribution (+/-): 0.0373 % / 1.1079 %
||T1||/||T2|| : 9.2906
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 | | 0.284984 |
| 1 1 | 3 2 | 15 | | 0.820832 |
| 1 1 | 4 2 | 16 | | 0.477606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.033290 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.067929 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.032439 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.034109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021403
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= 0.237560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108741 2.958998
2 0.193640 5.269220
3 0.237560 6.464331
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -103.750317553386608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3536 %
Double Excitation Contribution (+/-): 0.0216 % / 0.6248 %
||T1||/||T2|| : 12.3976
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 | | 0.927213 |
| 1 1 | 3 2 | 15 | | -0.297015 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.042283 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.025348 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.036860 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.025752 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.017441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0247 %
Double Excitation Contribution (+/-): 0.0109 % / 0.9645 %
||T1||/||T2|| : 10.0762
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 | | 0.970282 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.074225 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.022234 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.042020 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | (-) 622 | -0.023396 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | (-) 922 | -0.023396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8547 %
Double Excitation Contribution (+/-): 0.0373 % / 1.1079 %
||T1||/||T2|| : 9.2906
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 | | 0.284984 |
| 1 1 | 3 2 | 15 | | 0.820832 |
| 1 1 | 4 2 | 16 | | 0.477606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.033290 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.067929 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.032439 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.034109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021403
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= 0.193640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108739 2.958937
2 0.193639 5.269179
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -103.794238583434819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3536 %
Double Excitation Contribution (+/-): 0.0216 % / 0.6248 %
||T1||/||T2|| : 12.3975
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 | | 0.927215 |
| 1 1 | 3 2 | 15 | | -0.297016 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.042284 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.025348 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.036860 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.025752 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.017441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0247 %
Double Excitation Contribution (+/-): 0.0109 % / 0.9645 %
||T1||/||T2|| : 10.0761
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 | | 0.970279 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.074226 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.022234 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.042020 |
| 2 2 1 1 | 2 1 2 2 | 7 6 | (-) 622 | -0.023396 |
| 3 3 1 1 | 2 1 2 2 | 7 6 | (-) 922 | -0.023396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019752
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.108739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108735 2.958824
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -103.879142571247144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3536 %
Double Excitation Contribution (+/-): 0.0216 % / 0.6248 %
||T1||/||T2|| : 12.3975
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 | | 0.927215 |
| 1 1 | 3 2 | 15 | | -0.297016 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.042284 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.025348 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.036860 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.025752 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.017441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016080
*******************************************************************************
--------------------------
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= 0.333474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1501992607 4.0871297920
2 0.2717614875 7.3950062504
3 0.3257496740 8.8640995346
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.837678101129271
@@ 2 2 -103.716115874345562
@@ 2 3 -103.662127687900480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7718 %
Double Excitation Contribution : 9.2282 %
||T1||/||T2|| : 3.1363
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 | | 0.935243 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.169890 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.153851 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.091334 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.074806 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.081601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190548
Printed all double excitations greater than 0.060756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9689 %
Double Excitation Contribution : 9.0311 %
||T1||/||T2|| : 3.1738
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 | | 0.930570 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.104572 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.127845 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095961 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.084131 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.117917 |
| 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.190755
Printed all double excitations greater than 0.060103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9008 %
Double Excitation Contribution : 68.0992 %
||T1||/||T2|| : 0.6844
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 | | 0.163224 |
| 2 1 | 2 2 | 7 | | -0.120486 |
| 2 1 | 3 2 | 8 | | -0.526909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.490677 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.187791 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.517681 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.249401 |
| 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.181580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.112962
Printed all double excitations greater than 0.165044
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= 0.325750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150201 4.087171
2 0.271763 7.395055
3 0.325768 8.864597
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -103.662109417914962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7724 %
Double Excitation Contribution : 9.2276 %
||T1||/||T2|| : 3.1364
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 | | 0.935248 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.169879 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.153850 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.091328 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.074805 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.081602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190549
Printed all double excitations greater than 0.060754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9691 %
Double Excitation Contribution : 9.0309 %
||T1||/||T2|| : 3.1738
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 | | 0.930573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.104563 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.127842 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095960 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.084132 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.117917 |
| 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.190755
Printed all double excitations greater than 0.060103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9005 %
Double Excitation Contribution : 68.0995 %
||T1||/||T2|| : 0.6844
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 | | 0.163217 |
| 2 1 | 2 2 | 7 | | -0.120479 |
| 2 1 | 3 2 | 8 | | -0.526911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.490678 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.187792 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.517682 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.249402 |
| 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.181580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.112961
Printed all double excitations greater than 0.165045
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= 0.271763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150212 4.087486
2 0.271776 7.395398
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -103.716101473102654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7806 %
Double Excitation Contribution : 9.2194 %
||T1||/||T2|| : 3.1379
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 | | 0.935298 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.169778 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.153798 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.091266 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.074791 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.081593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190558
Printed all double excitations greater than 0.060727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9756 %
Double Excitation Contribution : 9.0244 %
||T1||/||T2|| : 3.1751
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 | | 0.930612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.104511 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.127753 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095941 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.084117 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.117890 |
| 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.190762
Printed all double excitations greater than 0.060081
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150236 4.088133
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -103.837641232119424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8002 %
Double Excitation Contribution : 9.1998 %
||T1||/||T2|| : 3.1416
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 | | 0.935405 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.169518 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.153665 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.091112 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.074751 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.081584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190578
Printed all double excitations greater than 0.060662
*******************************************************************************
--------------------------
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= 0.334123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1127894691 3.0691575781
2 0.2312324263 6.2921543939
3 0.3238476816 8.8123436885
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.875087892783000
@@ 2 2 -103.756644935566669
@@ 2 3 -103.664029680303912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2485 %
Double Excitation Contribution (+/-): 0.0153 % / 0.7362 %
||T1||/||T2|| : 11.4921
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 | | 0.862425 |
| 2 1 | 2 2 | 7 | | -0.488051 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.048256 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.042065 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.024515 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.023418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5699 %
Double Excitation Contribution (+/-): 0.0113 % / 1.4188 %
||T1||/||T2|| : 8.3021
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 | | 0.484137 |
| 2 1 | 2 2 | 7 | | 0.841276 |
| 2 1 | 3 2 | 8 | | 0.205793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.056892 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.057921 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.043104 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.037905 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.031120 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.032261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5782 %
Double Excitation Contribution (+/-): 0.0391 % / 84.3827 %
||T1||/||T2|| : 0.4296
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 | | 0.191657 |
| 2 1 | 2 2 | 7 | | -0.146935 |
| 2 1 | 3 2 | 8 | | 0.311233 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.484568 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.630989 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.294358 |
| 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.187179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.078939
Printed all double excitations greater than 0.183763
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= 0.323848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112789 3.069152
2 0.231232 6.292149
3 0.323877 8.813144
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -103.664000263728397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2486 %
Double Excitation Contribution (+/-): 0.0153 % / 0.7361 %
||T1||/||T2|| : 11.4928
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 | | 0.862427 |
| 2 1 | 2 2 | 7 | | -0.488049 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.048250 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.042063 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.024512 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.023418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5699 %
Double Excitation Contribution (+/-): 0.0113 % / 1.4188 %
||T1||/||T2|| : 8.3022
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 | | 0.484135 |
| 2 1 | 2 2 | 7 | | 0.841277 |
| 2 1 | 3 2 | 8 | | 0.205796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.056895 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.057922 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.043099 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.037904 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.031118 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.032261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5778 %
Double Excitation Contribution (+/-): 0.0391 % / 84.3831 %
||T1||/||T2|| : 0.4296
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 | | 0.191642 |
| 2 1 | 2 2 | 7 | | -0.146940 |
| 2 1 | 3 2 | 8 | | 0.311232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.484568 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.630992 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.294359 |
| 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.187179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.078937
Printed all double excitations greater than 0.183763
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= 0.231232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112785 3.069037
2 0.231230 6.292102
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -103.756646871280878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2486 %
Double Excitation Contribution (+/-): 0.0153 % / 0.7361 %
||T1||/||T2|| : 11.4927
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 | | 0.862441 |
| 2 1 | 2 2 | 7 | | -0.488025 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.048251 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.042064 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.024513 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.023419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5699 %
Double Excitation Contribution (+/-): 0.0113 % / 1.4188 %
||T1||/||T2|| : 8.3023
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 | | 0.484098 |
| 2 1 | 2 2 | 7 | | 0.841298 |
| 2 1 | 3 2 | 8 | | 0.205800 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.056896 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.057922 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.043097 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.037902 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.031117 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.032260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023917
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112792 3.069237
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -103.875084966401005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2508 %
Double Excitation Contribution (+/-): 0.0152 % / 0.7340 %
||T1||/||T2|| : 11.5095
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 | | 0.862467 |
| 2 1 | 2 2 | 7 | | -0.488002 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.048144 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.042014 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.024469 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.023413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017312
*******************************************************************************
--------------------------
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= 0.333474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1501992607 4.0871297920
2 0.2717614875 7.3950062504
3 0.3257496740 8.8640995346
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.837678101129271
@@ 3 2 -103.716115874345562
@@ 3 3 -103.662127687900480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7718 %
Double Excitation Contribution : 9.2282 %
||T1||/||T2|| : 3.1363
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 | | 0.935243 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.169890 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.153851 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.091334 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.074806 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.081601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190548
Printed all double excitations greater than 0.060756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9689 %
Double Excitation Contribution : 9.0311 %
||T1||/||T2|| : 3.1738
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 | | 0.930570 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.104572 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.127845 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095961 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.084131 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.117917 |
| 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.190755
Printed all double excitations greater than 0.060103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9008 %
Double Excitation Contribution : 68.0992 %
||T1||/||T2|| : 0.6844
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 | | 0.163224 |
| 3 1 | 2 2 | 7 | | -0.120486 |
| 3 1 | 3 2 | 8 | | -0.526909 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.490677 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.187791 |
| 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.181580 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.517681 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.249401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.112962
Printed all double excitations greater than 0.165044
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= 0.325750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150201 4.087171
2 0.271763 7.395055
3 0.325768 8.864597
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -103.662109417914962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7724 %
Double Excitation Contribution : 9.2276 %
||T1||/||T2|| : 3.1364
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 | | 0.935248 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.169879 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.153850 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.091328 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.074805 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.081602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190549
Printed all double excitations greater than 0.060754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9691 %
Double Excitation Contribution : 9.0309 %
||T1||/||T2|| : 3.1738
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 | | 0.930573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.104563 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.127842 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095960 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.084132 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.117917 |
| 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.190755
Printed all double excitations greater than 0.060103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9005 %
Double Excitation Contribution : 68.0995 %
||T1||/||T2|| : 0.6844
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 | | 0.163217 |
| 3 1 | 2 2 | 7 | | -0.120479 |
| 3 1 | 3 2 | 8 | | -0.526911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.490678 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.187792 |
| 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.181580 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.517682 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.249402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.112961
Printed all double excitations greater than 0.165045
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= 0.271763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150212 4.087486
2 0.271776 7.395398
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -103.716101473102668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7806 %
Double Excitation Contribution : 9.2194 %
||T1||/||T2|| : 3.1379
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 | | 0.935298 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.169778 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.153798 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.091266 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.074791 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.081593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190558
Printed all double excitations greater than 0.060727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9756 %
Double Excitation Contribution : 9.0244 %
||T1||/||T2|| : 3.1751
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 | | 0.930612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.104511 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.127753 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095941 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.084117 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.117890 |
| 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.190762
Printed all double excitations greater than 0.060081
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150236 4.088133
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -103.837641232119424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8002 %
Double Excitation Contribution : 9.1998 %
||T1||/||T2|| : 3.1416
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 | | 0.935405 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.169518 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.153665 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.091112 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.074751 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.081584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190578
Printed all double excitations greater than 0.060662
*******************************************************************************
--------------------------
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= 0.334123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1127894691 3.0691575781
2 0.2312324263 6.2921543939
3 0.3238476816 8.8123436885
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.875087892783000
@@ 3 2 -103.756644935566683
@@ 3 3 -103.664029680303912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2485 %
Double Excitation Contribution (+/-): 0.0153 % / 0.7362 %
||T1||/||T2|| : 11.4921
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 | | 0.862425 |
| 3 1 | 2 2 | 7 | | -0.488051 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.048256 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.042065 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.024515 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.023418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5699 %
Double Excitation Contribution (+/-): 0.0113 % / 1.4188 %
||T1||/||T2|| : 8.3021
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 | | 0.484137 |
| 3 1 | 2 2 | 7 | | 0.841276 |
| 3 1 | 3 2 | 8 | | 0.205793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.056892 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.057921 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.043104 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.037905 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.031120 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.032261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5782 %
Double Excitation Contribution (+/-): 0.0391 % / 84.3827 %
||T1||/||T2|| : 0.4296
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 | | 0.191657 |
| 3 1 | 2 2 | 7 | | -0.146935 |
| 3 1 | 3 2 | 8 | | 0.311233 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.484568 |
| 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.187179 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.630989 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.294358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.078939
Printed all double excitations greater than 0.183763
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= 0.323848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112789 3.069152
2 0.231232 6.292149
3 0.323877 8.813144
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -103.664000263728397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2486 %
Double Excitation Contribution (+/-): 0.0153 % / 0.7361 %
||T1||/||T2|| : 11.4928
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 | | 0.862427 |
| 3 1 | 2 2 | 7 | | -0.488049 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.048250 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.042063 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.024512 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.023418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5699 %
Double Excitation Contribution (+/-): 0.0113 % / 1.4188 %
||T1||/||T2|| : 8.3022
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 | | 0.484135 |
| 3 1 | 2 2 | 7 | | 0.841277 |
| 3 1 | 3 2 | 8 | | 0.205796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.056895 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.057922 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.043099 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.037904 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.031118 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.032261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5778 %
Double Excitation Contribution (+/-): 0.0391 % / 84.3831 %
||T1||/||T2|| : 0.4296
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 | | 0.191642 |
| 3 1 | 2 2 | 7 | | -0.146940 |
| 3 1 | 3 2 | 8 | | 0.311232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.484568 |
| 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.187179 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.630992 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.294359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.078937
Printed all double excitations greater than 0.183763
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= 0.231232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112785 3.069037
2 0.231230 6.292102
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -103.756646871280878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2486 %
Double Excitation Contribution (+/-): 0.0153 % / 0.7361 %
||T1||/||T2|| : 11.4927
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 | | 0.862441 |
| 3 1 | 2 2 | 7 | | -0.488025 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.048251 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.042064 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.024513 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.023419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5699 %
Double Excitation Contribution (+/-): 0.0113 % / 1.4188 %
||T1||/||T2|| : 8.3023
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 | | 0.484098 |
| 3 1 | 2 2 | 7 | | 0.841298 |
| 3 1 | 3 2 | 8 | | 0.205800 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.056896 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.057922 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.043097 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.037902 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.031117 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.032260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023917
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112792 3.069237
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -103.875084966401005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2508 %
Double Excitation Contribution (+/-): 0.0152 % / 0.7340 %
||T1||/||T2|| : 11.5095
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 | | 0.862467 |
| 3 1 | 2 2 | 7 | | -0.488002 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.048144 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.042014 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.024469 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.023413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017312
*******************************************************************************
--------------------------
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= 0.436610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2986790687 8.1274708929
2 0.3915832567 10.6555224477
3 0.4286248962 11.6634767312
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.689198293201358
@@ 4 2 -103.596294105188974
@@ 4 3 -103.559252465713513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.2669 %
Double Excitation Contribution : 59.7331 %
||T1||/||T2|| : 0.8210
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 | | 0.634444 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.442003 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.373951 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.373951 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.286241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.126912
Printed all double excitations greater than 0.154574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.0276 %
Double Excitation Contribution : 62.9724 %
||T1||/||T2|| : 0.7668
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 | | 0.608358 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.603625 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.242981 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.242981 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.204006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.121701
Printed all double excitations greater than 0.158710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0251 %
Double Excitation Contribution : 99.9749 %
||T1||/||T2|| : 0.0158
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 | | 0.010630 |
| 3 2 | 1 1 | 5 | | -0.010630 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.661013 |
| 3 2 1 1 | 3 1 2 2 | 8 6 | 128 | 0.245103 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.661013 |
| 3 2 1 1 | 1 3 2 2 | 6 8 | 174 | -0.245103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.003168
Printed all double excitations greater than 0.199975
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= 0.428625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298691 8.127798
2 0.391597 10.655909
3 0.428644 11.663997
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.559233345253702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.2757 %
Double Excitation Contribution : 59.7243 %
||T1||/||T2|| : 0.8212
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 | | 0.634514 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.441934 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.373923 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.373923 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.286258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.126926
Printed all double excitations greater than 0.154563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.0201 %
Double Excitation Contribution : 62.9799 %
||T1||/||T2|| : 0.7667
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 | | 0.608296 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.603669 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.243018 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.243018 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.204002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.121688
Printed all double excitations greater than 0.158720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0251 %
Double Excitation Contribution : 99.9749 %
||T1||/||T2|| : 0.0158
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 | | 0.010630 |
| 3 2 | 1 1 | 5 | | -0.010630 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.661013 |
| 3 2 1 1 | 3 1 2 2 | 8 6 | 128 | 0.245103 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.661013 |
| 3 2 1 1 | 1 3 2 2 | 6 8 | 174 | -0.245103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.003168
Printed all double excitations greater than 0.199975
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= 0.391597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298746 8.129297
2 0.391663 10.657690
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -103.596214462451798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.3218 %
Double Excitation Contribution : 59.6782 %
||T1||/||T2|| : 0.8220
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 | | 0.634876 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.441621 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.373778 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.373778 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.286274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.126999
Printed all double excitations greater than 0.154503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.9910 %
Double Excitation Contribution : 63.0090 %
||T1||/||T2|| : 0.7662
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 | | 0.608056 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.603808 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.243224 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.243224 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.203985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.121640
Printed all double excitations greater than 0.158756
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298878 8.132896
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298878 8.132891
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -103.688999091183661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.4368 %
Double Excitation Contribution : 59.5632 %
||T1||/||T2|| : 0.8239
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 | | 0.635781 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.440963 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.373402 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.373402 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.286143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.127180
Printed all double excitations greater than 0.154354
*******************************************************************************
--------------------------
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= 0.440678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3231126848 8.7923434103
2 0.3369169117 9.1679755307
3 0.4328684973 11.7789509923
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.664764677028472
@@ 4 2 -103.650960450181529
@@ 4 3 -103.555008864570809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1221 %
Double Excitation Contribution (+/-): 0.0575 % / 99.8204 %
||T1||/||T2|| : 0.0350
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 | | 0.020963 |
| 2 3 | 2 1 | 11 | | -0.012888 |
| 3 2 | 1 1 | 5 | | -0.020963 |
| 3 2 | 2 1 | 6 | | 0.012888 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.658638 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.472296 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.472296 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.258516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.006990
Printed all double excitations greater than 0.199878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9713 %
Double Excitation Contribution (+/-): 0.0117 % / 1.0169 %
||T1||/||T2|| : 9.8089
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 | | 0.994739 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.061050 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.044531 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.037691 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.026668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6306 %
Double Excitation Contribution (+/-): 0.0438 % / 97.3256 %
||T1||/||T2|| : 0.1644
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 | | 0.159087 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | 0.645860 |
| 3 2 1 1 | 3 1 2 2 | 8 6 | (-) 128 | 0.237015 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.645867 |
| 3 2 1 1 | 1 3 2 2 | 6 8 | (-) 174 | -0.237018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.032439
Printed all double excitations greater than 0.197352
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= 0.432868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323134 8.792930
2 0.336917 9.167975
3 0.432887 11.779446
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.554990686877645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1221 %
Double Excitation Contribution (+/-): 0.0575 % / 99.8204 %
||T1||/||T2|| : 0.0350
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 | | 0.020963 |
| 2 3 | 2 1 | 11 | | -0.012888 |
| 3 2 | 1 1 | 5 | | -0.020963 |
| 3 2 | 2 1 | 6 | | 0.012888 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.658638 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.472296 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.472296 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.258516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.006990
Printed all double excitations greater than 0.199878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9714 %
Double Excitation Contribution (+/-): 0.0117 % / 1.0169 %
||T1||/||T2|| : 9.8092
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 | | 0.994739 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.061049 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.044531 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.037691 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.026668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6299 %
Double Excitation Contribution (+/-): 0.0438 % / 97.3263 %
||T1||/||T2|| : 0.1643
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 | | 0.159064 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | 0.645862 |
| 3 2 1 1 | 3 1 2 2 | 8 6 | (-) 128 | 0.237016 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.645869 |
| 3 2 1 1 | 1 3 2 2 | 6 8 | (-) 174 | -0.237019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.032434
Printed all double excitations greater than 0.197353
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= 0.336917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323392 8.799955
2 0.336916 9.167950
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -103.650961388820733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1228 %
Double Excitation Contribution (+/-): 0.0574 % / 99.8198 %
||T1||/||T2|| : 0.0351
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 | | 0.021022 |
| 2 3 | 2 1 | 11 | | -0.012910 |
| 3 2 | 1 1 | 5 | | -0.021022 |
| 3 2 | 2 1 | 6 | | 0.012910 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.658533 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.472306 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.472306 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.258472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.007008
Printed all double excitations greater than 0.199877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9714 %
Double Excitation Contribution (+/-): 0.0117 % / 1.0169 %
||T1||/||T2|| : 9.8092
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 | | 0.994739 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.061049 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.044531 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.037691 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.026668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020284
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323427 8.800904
Converged root to diff. -0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -103.664450065610581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1228 %
Double Excitation Contribution (+/-): 0.0574 % / 99.8198 %
||T1||/||T2|| : 0.0351
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 | | 0.021022 |
| 2 3 | 2 1 | 11 | | -0.012910 |
| 3 2 | 1 1 | 5 | | -0.021022 |
| 3 2 | 2 1 | 6 | | 0.012910 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.658533 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.472306 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.472306 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.258472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.007008
Printed all double excitations greater than 0.199877
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -103.8306058476
Total MP2 energy: -103.9678846153
Total CC2 energy: -103.9685768120
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1322349 | 3.59829 | 29022.203 | 97.42 |
| ^1A1 | 2 | 0.2163718 | 5.88778 | 47488.125 | 98.68 |
| ^1A1 | 3 | 0.2771447 | 7.54149 | 60826.236 | 97.63 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1043667 | 2.83996 | 22905.847 | 99.78 |
| ^3A1 | 2 | 0.1904774 | 5.18315 | 41804.946 | 99.73 |
| ^3A1 | 3 | 0.2353001 | 6.40284 | 51642.398 | 99.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1542176 | 4.19647 | 33846.842 | 96.73 |
| ^1B1 | 2 | 0.2764044 | 7.52135 | 60663.755 | 97.14 |
| ^1B1 | 3 | 0.3764191 | 10.24288 | 82614.440 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1086960 | 2.95777 | 23856.022 | 99.79 |
| ^3B1 | 2 | 0.2301548 | 6.26283 | 50513.144 | 99.61 |
| ^3B1 | 3 | 0.3432274 | 9.33969 | 75329.711 | 99.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1542176 | 4.19647 | 33846.842 | 96.73 |
| ^1B2 | 2 | 0.2764044 | 7.52135 | 60663.755 | 97.14 |
| ^1B2 | 3 | 0.3764191 | 10.24288 | 82614.440 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1086960 | 2.95777 | 23856.022 | 99.79 |
| ^3B2 | 2 | 0.2301548 | 6.26283 | 50513.144 | 99.61 |
| ^3B2 | 3 | 0.3432274 | 9.33969 | 75329.711 | 99.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3593055 | 9.77720 | 78858.447 | 94.47 |
| ^1A2 | 2 | 0.5815375 | 15.82444 | 127632.720 | 1.07 |
| ^1A2 | 3 | 0.7233986 | 19.68468 | 158767.634 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3338879 | 9.08555 | 73279.918 | 99.87 |
| ^3A2 | 2 | 0.5789635 | 15.75440 | 127067.795 | 0.04 |
| ^3A2 | 3 | 0.7233754 | 19.68404 | 158762.538 | 0.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -103.8363419257
2 ^1A1 -103.7522049939
3 ^1A1 -103.6914320867
1 ^3A1 -103.8642100945
2 ^3A1 -103.7780994592
3 ^3A1 -103.7332767334
1 ^1B1 -103.8143592490
2 ^1B1 -103.6921724056
3 ^1B1 -103.5921577217
1 ^3B1 -103.8598807781
2 ^3B1 -103.7384219923
3 ^3B1 -103.6253493907
1 ^1B2 -103.8143592490
2 ^1B2 -103.6921724056
3 ^1B2 -103.5921577217
1 ^3B2 -103.8598807781
2 ^3B2 -103.7384219923
3 ^3B2 -103.6253493907
1 ^1A2 -103.6092712885
2 ^1A2 -103.3870393451
3 ^1A2 -103.2451782383
1 ^3A2 -103.6346889375
2 ^3A2 -103.3896133339
3 ^3A2 -103.2452014550
Total SCF energy: -103.8306058476
Total RSTAR energy: -103.9685768120
Total CCSD energy: -103.9863721550
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1296026 | 3.52667 | 28444.490 | 93.43 |
| ^1A1 | 2 | 0.2159340 | 5.87586 | 47392.033 | 95.79 |
| ^1A1 | 3 | 0.2759613 | 7.50929 | 60566.502 | 93.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1082524 | 2.94570 | 23758.660 | 99.39 |
| ^3A1 | 2 | 0.1934223 | 5.26329 | 42451.297 | 99.09 |
| ^3A1 | 3 | 0.2374583 | 6.46157 | 52116.066 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1505249 | 4.09599 | 33036.405 | 91.37 |
| ^1B1 | 2 | 0.2721143 | 7.40461 | 59722.181 | 91.57 |
| ^1B1 | 3 | 0.3334741 | 9.07429 | 73189.111 | 37.72 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1123907 | 3.05831 | 24666.907 | 99.30 |
| ^3B1 | 2 | 0.2311760 | 6.29062 | 50737.269 | 98.67 |
| ^3B1 | 3 | 0.3341234 | 9.09196 | 73331.609 | 41.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1505249 | 4.09599 | 33036.405 | 91.37 |
| ^1B2 | 2 | 0.2721143 | 7.40461 | 59722.181 | 91.57 |
| ^1B2 | 3 | 0.3334741 | 9.07429 | 73189.111 | 37.72 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1123907 | 3.05831 | 24666.907 | 99.30 |
| ^3B2 | 2 | 0.2311760 | 6.29062 | 50737.269 | 98.67 |
| ^3B2 | 3 | 0.3341234 | 9.09196 | 73331.609 | 41.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3034617 | 8.25761 | 66602.147 | 44.80 |
| ^1A2 | 2 | 0.3973312 | 10.81193 | 87204.129 | 34.84 |
| ^1A2 | 3 | 0.4366096 | 11.88075 | 95824.739 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3324122 | 9.04540 | 72956.038 | 0.14 |
| ^3A2 | 2 | 0.3367167 | 9.16253 | 73900.770 | 99.06 |
| ^3A2 | 3 | 0.4406780 | 11.99146 | 96717.644 | 2.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -103.8567695215
2 ^1A1 -103.7704381625
3 ^1A1 -103.7104108635
1 ^3A1 -103.8781197349
2 ^3A1 -103.7929498133
3 ^3A1 -103.7489138819
1 ^1B1 -103.8358472151
2 ^1B1 -103.7142578746
3 ^1B1 -103.6528980259
1 ^3B1 -103.8739814559
2 ^3B1 -103.7551961460
3 ^3B1 -103.6522487582
1 ^1B2 -103.8358472151
2 ^1B2 -103.7142578746
3 ^1B2 -103.6528980259
1 ^3B2 -103.8739814559
2 ^3B2 -103.7551961460
3 ^3B2 -103.6522487582
1 ^1A2 -103.6829104416
2 ^1A2 -103.5890409051
3 ^1A2 -103.5497625167
1 ^3A2 -103.6539599841
2 ^3A2 -103.6496554689
3 ^3A2 -103.5456941388
Total SCF energy: -103.8306058476
Total RSTAR energy: -103.9863721550
Total CC3 energy: -103.9878773619
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1294838 | 3.52343 | 28418.400 | 92.86 |
| ^1A1 | 2 | 0.2156353 | 5.86774 | 47326.488 | 95.58 |
| ^1A1 | 3 | 0.2756523 | 7.50088 | 60498.689 | 92.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1087348 | 2.95882 | 23864.528 | 99.35 |
| ^3A1 | 2 | 0.1936388 | 5.26918 | 42498.799 | 99.02 |
| ^3A1 | 3 | 0.2375598 | 6.46433 | 52138.351 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1502361 | 4.08813 | 32973.019 | 90.80 |
| ^1B1 | 2 | 0.2717759 | 7.39540 | 59647.912 | 90.98 |
| ^1B1 | 3 | 0.3257679 | 8.86460 | 71497.799 | 31.90 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1127924 | 3.06924 | 24755.069 | 99.25 |
| ^3B1 | 2 | 0.2312305 | 6.29210 | 50749.226 | 98.57 |
| ^3B1 | 3 | 0.3238771 | 8.81314 | 71082.806 | 15.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1502361 | 4.08813 | 32973.019 | 90.80 |
| ^1B2 | 2 | 0.2717759 | 7.39540 | 59647.912 | 90.98 |
| ^1B2 | 3 | 0.3257679 | 8.86460 | 71497.799 | 31.90 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1127924 | 3.06924 | 24755.069 | 99.25 |
| ^3B2 | 2 | 0.2312305 | 6.29210 | 50749.226 | 98.57 |
| ^3B2 | 3 | 0.3238771 | 8.81314 | 71082.806 | 15.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2988783 | 8.13289 | 65596.198 | 40.44 |
| ^1A2 | 2 | 0.3916629 | 10.65769 | 85960.070 | 36.99 |
| ^1A2 | 3 | 0.4286440 | 11.66400 | 94076.487 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3234273 | 8.80090 | 70984.086 | 0.12 |
| ^3A2 | 2 | 0.3369160 | 9.16795 | 73944.508 | 98.97 |
| ^3A2 | 3 | 0.4328867 | 11.77945 | 95007.643 | 2.63 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -103.8583936022
2 ^1A1 -103.7722420120
3 ^1A1 -103.7122250481
1 ^3A1 -103.8791425712
2 ^3A1 -103.7942385834
3 ^3A1 -103.7503175534
1 ^1B1 -103.8376412321
2 ^1B1 -103.7161014731
3 ^1B1 -103.6621094179
1 ^3B1 -103.8750849664
2 ^3B1 -103.7566468713
3 ^3B1 -103.6640002637
1 ^1B2 -103.8376412321
2 ^1B2 -103.7161014731
3 ^1B2 -103.6621094179
1 ^3B2 -103.8750849664
2 ^3B2 -103.7566468713
3 ^3B2 -103.6640002637
1 ^1A2 -103.6889990912
2 ^1A2 -103.5962144625
3 ^1A2 -103.5592333453
1 ^3A2 -103.6644500656
2 ^3A2 -103.6509613888
3 ^3A2 -103.5549906869
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 407.201 65.698
Date and time (Linux) : Wed Oct 9 16:44:51 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 minutes 47 seconds
Total wall time used in DALTON: 1 minute 6 seconds
Date and time (Linux) : Wed Oct 9 16:44:51 2019
Host name : nazare062.cluster
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