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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 16:36:35 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.400
*******************************************************************
*********** 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 0.37757565 Isotope 1
3 : 0.00000000 0.00000000 -1.02242435 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 -1.0224243504
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3775756496
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 : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.812233 0.000000 1.000000 0.000000
IC 2.812233 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179707.34 MHz ( 5.994392 cm-1)
@ Nuclear repulsion energy : 19.285714285714 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 0.33090780 0.84108367 2.80555312
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.387653 -3.002328 -1.323346 -0.491191 -0.179077
-0.105605
Huckel EWMO eigenvalues for symmetry : 2
-0.746151 -0.113849
Huckel EWMO eigenvalues for symmetry : 3
-0.746151 -0.113849
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:36:35 2019
Host name : nazare076.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -105.085442270 2.20D+00 -1.05D+02 4 1 1 0
Virial theorem: -V/T = 1.923125
@ MULPOP Li 0.52; F -0.52;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.315229028 5.27D-01 -2.30D-01 4 1 1 0
Virial theorem: -V/T = 1.940706
@ MULPOP Li 0.48; F -0.48;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -105.372081542 2.45D-01 -5.69D-02 4 1 1 0
Virial theorem: -V/T = 1.941707
@ MULPOP Li 0.45; F -0.45;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -105.401950648 2.50D-01 -2.99D-02 4 1 1 0
Info: SCF gradient has been lower than now,
therefore 1 old iterations are removed from DIIS.
Virial theorem: -V/T = 1.949031
@ MULPOP Li 0.35; F -0.35;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -105.419066804 1.34D-01 -1.71D-02 4 1 1 0
Virial theorem: -V/T = 1.947663
@ MULPOP Li 0.33; F -0.33;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -105.425964541 1.56D-01 -6.90D-03 4 1 1 0
Info: SCF gradient has been lower than now,
therefore 1 old iterations are removed from DIIS.
Virial theorem: -V/T = 1.952254
@ MULPOP Li 0.26; F -0.26;
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 7 -105.432443754 5.40D-02 -6.48D-03 4 1 1 0
Virial theorem: -V/T = 1.952259
@ MULPOP Li 0.20; F -0.20;
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 8 -105.432612521 4.00D-02 -1.69D-04 4 1 1 0
Virial theorem: -V/T = 1.953669
@ MULPOP Li 0.19; F -0.19;
8 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 9 -105.432801617 6.05D-03 -1.89D-04 4 1 1 0
Virial theorem: -V/T = 1.953318
@ MULPOP Li 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 10 -105.432817564 2.73D-03 -1.59D-05 4 1 1 0
Virial theorem: -V/T = 1.953518
@ MULPOP Li 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 11 -105.432818194 2.82D-04 -6.30D-07 4 1 1 0
Virial theorem: -V/T = 1.953497
@ MULPOP Li 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 12 -105.432818211 5.13D-05 -1.74D-08 4 1 1 0
Virial theorem: -V/T = 1.953490
@ MULPOP Li 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 13 -105.432818211 1.63D-05 -4.57D-10 4 1 1 0
Virial theorem: -V/T = 1.953490
@ MULPOP Li 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 14 -105.432818212 1.28D-06 -1.44D-11 4 1 1 0
Virial theorem: -V/T = 1.953490
@ MULPOP Li 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 15 -105.432818212 3.20D-07 -4.26D-13 4 1 1 0
@ *** DIIS converged in 15 iterations !
@ Converged SCF energy, gradient: -105.432818211501 3.20D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.34156448 -3.03383283 -1.44303882 -0.28421426 0.03840437
0.06766472 0.15604560 0.34720194 0.35721847 0.42083181
0.73450411 1.88798385 2.45942204 3.82310632 4.60886053
7.99251496
2 B1 -0.83809486 0.04870781 0.23839428 0.38892974 1.63337694
3.66412756
3 B2 -0.83809486 0.04870781 0.23839428 0.38892974 1.63337694
3.66412756
4 A2 0.35721847 3.82310632
E(LUMO) : 0.03840437 au (symmetry 1)
- E(HOMO) : -0.28421426 au (symmetry 1)
------------------------------------------
gap : 0.32261863 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.043 0.011
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -105.432818211501
@ Nuclear repulsion: 19.285714285714
@ Electronic energy: -124.718532497216
@ Final gradient norm: 0.000000319568
Date and time (Linux) : Wed Oct 9 16:36:35 2019
Host name : nazare076.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0008 -0.8553 0.4518 -0.6961 0.2214 -0.3754 -0.0647
2 Li :s -0.0026 -0.0039 0.0222 -0.5859 -0.0464 -0.4842 0.7184
3 Li :s 0.0002 0.0096 0.0137 -0.2840 -0.6457 1.1853 -1.2740
4 Li :pz -0.0004 -0.0118 -0.0603 0.3965 -0.1640 0.0725 -0.5448
5 Li :pz 0.0001 0.0083 0.0216 -0.2292 0.8468 0.5874 0.4802
6 Li :dxx 0.0005 -0.0023 -0.0146 0.1253 0.0049 0.0140 0.2623
7 Li :dyy 0.0005 -0.0023 -0.0146 0.1253 0.0049 0.0140 0.2623
8 Li :dzz 0.0005 0.0037 -0.0088 0.0335 0.0607 -0.1130 0.1257
9 F :s -1.0012 0.0006 -0.0121 0.0607 -0.0219 0.0211 -0.0065
10 F :s -0.0084 -0.3724 -0.9641 0.4411 -0.1143 0.0560 -0.0180
11 F :s 0.0045 0.1948 0.0037 -0.2271 0.1669 -0.1660 0.2369
12 F :pz 0.0019 0.2527 -0.1840 -0.9728 0.2979 -0.3765 -0.2856
13 F :pz -0.0014 -0.1440 0.0123 0.1337 -0.0399 0.1063 -0.1452
14 F :dxx 0.0011 0.0020 -0.0106 0.0195 -0.0103 0.0100 0.0045
15 F :dyy 0.0011 0.0020 -0.0106 0.0195 -0.0103 0.0100 0.0045
16 F :dzz 0.0008 -0.0227 0.0002 0.0154 0.0015 0.0010 -0.0063
Orbital 8 9 10 11 12 13 14
1 Li :s 0.6297 -0.0000 -0.0213 1.4639 -0.8938 -2.4454 -0.0000
2 Li :s 0.8508 -0.0000 0.3404 4.8173 -2.0313 -5.5776 -0.0000
3 Li :s -0.7420 -0.0000 -0.3398 0.1636 -0.0778 0.4698 0.0000
4 Li :pz 1.4107 -0.0000 0.6409 0.6716 0.6964 -0.7177 0.0000
5 Li :pz -0.6998 0.0000 -0.1921 -0.2601 -0.1728 0.2797 -0.0000
6 Li :dxx 0.1052 -0.4993 -0.2268 -1.2757 0.4300 1.0668 0.0466
7 Li :dyy 0.1052 0.4993 -0.2268 -1.2757 0.4300 1.0668 -0.0466
8 Li :dzz 0.0327 0.0000 0.7751 -1.0699 0.8753 1.0926 0.0000
9 F :s -0.0263 -0.0000 0.0509 -0.0197 0.2513 -0.7123 -0.0000
10 F :s -0.4164 -0.0000 0.0894 -0.2249 1.1306 -2.7329 -0.0000
11 F :s -0.4471 0.0000 -0.7555 -0.6883 -1.4765 4.9881 0.0000
12 F :pz 0.2656 -0.0000 -0.3669 0.1538 1.2085 0.3644 -0.0000
13 F :pz -0.2156 0.0000 -0.2914 -0.2408 -2.1898 -1.1334 -0.0000
14 F :dxx -0.0066 -0.0085 0.0151 0.0014 0.0820 -0.0599 -0.5014
15 F :dyy -0.0066 0.0085 0.0151 0.0014 0.0820 -0.0599 0.5014
16 F :dzz -0.0019 0.0000 0.0168 -0.0148 0.0052 -0.2738 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.0703 0.1215 1.4220 0.6080 -0.8096 0.1318
2 Li :px 0.0223 -1.0703 -0.7665 -0.2521 0.2806 -0.0721
3 Li :dxz 0.0119 0.0367 -0.1397 1.1369 -0.4247 -0.0335
4 F :px -0.9666 0.0838 -0.2673 -0.1879 -1.3778 0.0929
5 F :px -0.0141 -0.0260 -0.2294 -0.4277 2.1983 -0.1026
6 F :dxz 0.0406 -0.0022 0.0063 0.0229 0.0177 1.0029
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.0703 0.1215 1.4220 0.6080 -0.8096 0.1318
2 Li :py 0.0223 -1.0703 -0.7665 -0.2521 0.2806 -0.0721
3 Li :dyz 0.0119 0.0367 -0.1397 1.1369 -0.4247 -0.0335
4 F :py -0.9666 0.0838 -0.2673 -0.1879 -1.3778 0.0929
5 F :py -0.0141 -0.0260 -0.2294 -0.4277 2.1983 -0.1026
6 F :dyz 0.0406 -0.0022 0.0063 0.0229 0.0177 1.0029
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9986 -0.0933
2 F :dxy -0.0169 1.0028
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:36:35 2019
Host name : nazare076.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster MP2 energy : -105.7115046600343220
Iter. 1: Coupled cluster CC2 energy : -105.7080231320388037
Iter. 2: Coupled cluster CC2 energy : -105.7196647504095210
Iter. 3: Coupled cluster CC2 energy : -105.7240950540152511
Iter. 4: Coupled cluster CC2 energy : -105.7242680836800020
Iter. 5: Coupled cluster CC2 energy : -105.7234131639003181
Iter. 6: Coupled cluster CC2 energy : -105.7238488617710743
Iter. 7: Coupled cluster CC2 energy : -105.7240154414797217
Iter. 8: Coupled cluster CC2 energy : -105.7239440454150525
Iter. 9: Coupled cluster CC2 energy : -105.7239262875617527
Iter. 10: Coupled cluster CC2 energy : -105.7239228498582833
Iter. 11: Coupled cluster CC2 energy : -105.7239215481685761
Iter. 12: Coupled cluster CC2 energy : -105.7239221038064017
Iter. 13: Coupled cluster CC2 energy : -105.7239231491932259
Iter. 14: Coupled cluster CC2 energy : -105.7239236991830893
Iter. 15: Coupled cluster CC2 energy : -105.7239236260778341
Iter. 16: Coupled cluster CC2 energy : -105.7239236757510099
Iter. 17: Coupled cluster CC2 energy : -105.7239236500592057
Iter. 18: Coupled cluster CC2 energy : -105.7239236706790564
Iter. 19: Coupled cluster CC2 energy : -105.7239236654323804
CC2 energy converged to within 0.10D-07 is -105.723923665432
Final 2-norm of the CC vector function: 1.28352174D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.4328182115
Total MP2 energy: -105.7115046600
Total CC2 energy: -105.7239236654
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1318486313 3.5877837642
2 0.1636419791 4.4529247655
3 0.1992410164 5.4216238468
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.592075034119389
@@ 1 2 -105.560281686356618
@@ 1 3 -105.524682649065198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8136 %
Double Excitation Contribution : 12.1864 %
||T1||/||T2|| : 2.6844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.797110 |
| 1 1 | 2 4 | 38 | | 0.464898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.209091 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.106167 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.083277 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | 0.073961 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.128682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.187418
Printed all double excitations greater than 0.069818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9824 %
Double Excitation Contribution : 11.0176 %
||T1||/||T2|| : 2.8419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | -0.599903 |
| 1 1 | 2 4 | 38 | | 0.660476 |
| 1 1 | 4 4 | 40 | | 0.253908 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.129187 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.222602 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.126582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.188661
Printed all double excitations greater than 0.066386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9916 %
Double Excitation Contribution : 11.0084 %
||T1||/||T2|| : 2.8432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 4 | 39 | | 0.918237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.074294 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.083388 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.166551 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.139392 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.109539 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.066625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.188671
Printed all double excitations greater than 0.066358
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0398439086 1.0842079064
2 0.1370635429 3.7296887281
3 0.1906796695 5.1886577483
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.684079756795029
@@ 1 2 -105.586860122491359
@@ 1 3 -105.533243995914390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3385 %
Double Excitation Contribution (+/-): 0.1055 % / 0.5560 %
||T1||/||T2|| : 12.2544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.757953 |
| 1 1 | 2 4 | 38 | | -0.355708 |
| 1 1 | 3 4 | 39 | | -0.522100 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.039171 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.024678 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.023235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.016267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1365 %
Double Excitation Contribution (+/-): 0.3189 % / 3.5446 %
||T1||/||T2|| : 4.9883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.419359 |
| 1 1 | 2 4 | 38 | | 0.871390 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.151822 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.046351 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.041877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196098
Printed all double excitations greater than 0.039312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.1887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6225 %
Double Excitation Contribution (+/-): 0.3302 % / 4.0473 %
||T1||/||T2|| : 4.6738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.451689 |
| 1 1 | 2 4 | 38 | | -0.230174 |
| 1 1 | 3 4 | 39 | | 0.828691 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.135746 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.097293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195574
Printed all double excitations greater than 0.041845
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.941
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1283301399 3.4920407429
2 0.2558867973 6.9630339550
3 0.4005853439 10.9004817025
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.595593525517970
@@ 2 2 -105.468036868153703
@@ 2 3 -105.323338321505375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9502 %
Double Excitation Contribution : 17.0498 %
||T1||/||T2|| : 2.2057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.883553 |
| 2 1 | 2 4 | 17 | | -0.218442 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.249784 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.233399 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.113964 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.091833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.182154
Printed all double excitations greater than 0.082583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2896 %
Double Excitation Contribution : 13.7104 %
||T1||/||T2|| : 2.5087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.196636 |
| 2 1 | 2 4 | 17 | | 0.904107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.207567 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.155443 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.149820 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.079545 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.087802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.185784
Printed all double excitations greater than 0.074055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8028 %
Double Excitation Contribution : 12.1972 %
||T1||/||T2|| : 2.6830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 18 | | 0.931559 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.192004 |
| 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.171648 |
| 2 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.110582 |
| 2 1 1 1 | 1 7 2 3 | 6 31 | 1026 | -0.071133 |
| 2 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.078338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.187406
Printed all double excitations greater than 0.069849
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
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 0.1292097501 3.5159761546
2 0.2476905302 6.7400021827
3 0.3976049932 10.8193822339
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.594713915295813
@@ 2 2 -105.476233135221520
@@ 2 3 -105.326318672227529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7785 %
Double Excitation Contribution (+/-): 0.3160 % / 3.9054 %
||T1||/||T2|| : 4.7632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.937500 |
| 2 1 | 2 4 | 17 | | -0.278488 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.116474 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.106669 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.059400 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.049102 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.041351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.041092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6471 %
Double Excitation Contribution (+/-): 0.2586 % / 3.0943 %
||T1||/||T2|| : 5.3689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.235297 |
| 2 1 | 2 4 | 17 | | 0.951386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.091671 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.079437 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.045291 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.042762 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.048439 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.047173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196618
Printed all double excitations greater than 0.036622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9830 %
Double Excitation Contribution (+/-): 0.2569 % / 2.7601 %
||T1||/||T2|| : 5.6697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 18 | | -0.980850 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.092605 |
| 2 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.087405 |
| 2 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.050550 |
| 2 1 1 1 | 1 7 2 3 | 6 31 | (-) 1026 | -0.038459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196960
Printed all double excitations greater than 0.034739
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.941
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1283301399 3.4920407429
2 0.2558867973 6.9630339550
3 0.4005853439 10.9004817025
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.595593525517970
@@ 3 2 -105.468036868153703
@@ 3 3 -105.323338321505375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9502 %
Double Excitation Contribution : 17.0498 %
||T1||/||T2|| : 2.2057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.883553 |
| 3 1 | 2 4 | 17 | | -0.218442 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.249784 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.233399 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.113964 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.091833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.182154
Printed all double excitations greater than 0.082583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2896 %
Double Excitation Contribution : 13.7104 %
||T1||/||T2|| : 2.5087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.196636 |
| 3 1 | 2 4 | 17 | | 0.904107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.207567 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.155443 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.149820 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.079545 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.087802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.185784
Printed all double excitations greater than 0.074055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8028 %
Double Excitation Contribution : 12.1972 %
||T1||/||T2|| : 2.6830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 18 | | 0.931559 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.192004 |
| 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.171648 |
| 3 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.110582 |
| 3 1 1 1 | 1 7 2 3 | 6 31 | 1026 | -0.071133 |
| 3 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.078338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.187406
Printed all double excitations greater than 0.069849
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
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 0.1292097501 3.5159761546
2 0.2476905302 6.7400021827
3 0.3976049932 10.8193822339
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.594713915295813
@@ 3 2 -105.476233135221506
@@ 3 3 -105.326318672227529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7785 %
Double Excitation Contribution (+/-): 0.3160 % / 3.9054 %
||T1||/||T2|| : 4.7632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.937500 |
| 3 1 | 2 4 | 17 | | -0.278488 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.116474 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.106669 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.059400 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.049102 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.041351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.041092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6471 %
Double Excitation Contribution (+/-): 0.2586 % / 3.0943 %
||T1||/||T2|| : 5.3689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.235297 |
| 3 1 | 2 4 | 17 | | 0.951386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.091671 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.079437 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.045291 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.042762 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.048439 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.047173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196618
Printed all double excitations greater than 0.036622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9830 %
Double Excitation Contribution (+/-): 0.2569 % / 2.7601 %
||T1||/||T2|| : 5.6697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 18 | | -0.980850 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.092605 |
| 3 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.087405 |
| 3 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.050550 |
| 3 1 1 1 | 1 7 2 3 | 6 31 | (-) 1026 | -0.038459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196960
Printed all double excitations greater than 0.034739
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.544
Start vector guessed from diagonal
... selected element no.578
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3610344884 9.8242481777
2 0.5053855028 13.7522390897
3 0.5066850178 13.7876006925
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.362889177002998
@@ 4 2 -105.218538162672303
@@ 4 3 -105.217238647643882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0799 %
Double Excitation Contribution : 12.9201 %
||T1||/||T2|| : 2.5961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.932842 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.208715 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.179863 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.131598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.186633
Printed all double excitations greater than 0.071889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3810 %
Double Excitation Contribution : 16.6190 %
||T1||/||T2|| : 2.2399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.631410 |
| 3 2 | 1 1 | 9 | | 0.631551 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.093081 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.164661 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.134445 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.093101 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.164622 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.134415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.182626
Printed all double excitations greater than 0.081533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3873 %
Double Excitation Contribution : 16.6127 %
||T1||/||T2|| : 2.2404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.632753 |
| 3 2 | 1 1 | 9 | | 0.631788 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | -0.093400 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.165048 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.134769 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.093263 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.165306 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.134977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.182633
Printed all double excitations greater than 0.081517
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3640926831 9.9074658873
2 0.5049963718 13.7416502980
3 0.5072557861 13.8031320881
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.359830982354950
@@ 4 2 -105.218927293622201
@@ 4 3 -105.216667879337706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8141 %
Double Excitation Contribution (+/-): 0.2696 % / 2.9163 %
||T1||/||T2|| : 5.5126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.983630 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.099559 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.087172 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.056375 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.041770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.196788
Printed all double excitations greater than 0.035698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3602 %
Double Excitation Contribution (+/-): 3.1575 % / 4.4823 %
||T1||/||T2|| : 3.4770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.662009 |
| 3 2 | 1 1 | 9 | | -0.661906 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.075360 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.086114 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.060889 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.070308 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.075370 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.086126 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.060899 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.070319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.192208
Printed all double excitations greater than 0.055280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2221 %
Double Excitation Contribution (+/-): 3.2148 % / 4.5632 %
||T1||/||T2|| : 3.4434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.665328 |
| 3 2 | 1 1 | 9 | | -0.664941 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.076116 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.086912 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.061532 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.070982 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.076160 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.086962 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.061569 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.071025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192065
Printed all double excitations greater than 0.055778
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -105.7239236654323804
Iter. 1: Coupled cluster CCSD energy : -105.6890988641219025
Iter. 2: Coupled cluster CCSD energy : -105.6985039240275910
Iter. 3: Coupled cluster CCSD energy : -105.7047318804765865
Iter. 4: Coupled cluster CCSD energy : -105.7069714747054263
Iter. 5: Coupled cluster CCSD energy : -105.7080040846901312
Iter. 6: Coupled cluster CCSD energy : -105.7083022011176610
Iter. 7: Coupled cluster CCSD energy : -105.7083756968094406
Iter. 8: Coupled cluster CCSD energy : -105.7084374079979199
Iter. 9: Coupled cluster CCSD energy : -105.7084401746536741
Iter. 10: Coupled cluster CCSD energy : -105.7084433770429683
Iter. 11: Coupled cluster CCSD energy : -105.7084476906685353
Iter. 12: Coupled cluster CCSD energy : -105.7084507021862123
Iter. 13: Coupled cluster CCSD energy : -105.7084523515637642
Iter. 14: Coupled cluster CCSD energy : -105.7084525409524218
Iter. 15: Coupled cluster CCSD energy : -105.7084527420834092
Iter. 16: Coupled cluster CCSD energy : -105.7084529959795418
Iter. 17: Coupled cluster CCSD energy : -105.7084529455089665
Iter. 18: Coupled cluster CCSD energy : -105.7084529803238127
Iter. 19: Coupled cluster CCSD energy : -105.7084529805515274
CCSD energy converged to within 0.10D-07 is -105.708452980552
Final 2-norm of the CC vector function: 1.21286464D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.4328182115
Total RSTAR energy: -105.7239236654
Total CCSD energy: -105.7084529806
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3130
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1398273153 3.8048947986
2 0.1624578775 4.4207037218
3 0.2072093289 5.6384526609
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.568625665291890
@@ 1 2 -105.545995103081836
@@ 1 3 -105.501243651641488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6518 %
Double Excitation Contribution : 21.3482 %
||T1||/||T2|| : 1.9194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.801877 |
| 1 1 | 2 4 | 38 | | 0.228707 |
| 1 1 | 3 4 | 39 | | -0.270919 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.265190 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.128619 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.297565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.177372
Printed all double excitations greater than 0.092408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3567 %
Double Excitation Contribution : 19.6433 %
||T1||/||T2|| : 2.0226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | -0.187102 |
| 1 1 | 2 4 | 38 | | 0.803274 |
| 1 1 | 4 4 | 40 | | 0.272945 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.277621 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.093929 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.185890 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.212113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.179284
Printed all double excitations greater than 0.088641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1555 %
Double Excitation Contribution : 16.8445 %
||T1||/||T2|| : 2.2219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.319866 |
| 1 1 | 3 4 | 39 | | 0.836290 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.108603 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.127515 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.181615 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.155544 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.211421 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.089414 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.091157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.182379
Printed all double excitations greater than 0.082084
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0280925158 0.7644362414
2 0.1435072828 3.9050318096
3 0.1995575281 5.4302365698
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.680360464732360
@@ 1 2 -105.564945697738239
@@ 1 3 -105.508895452426202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4767 %
Double Excitation Contribution (+/-): 0.0654 % / 0.4579 %
||T1||/||T2|| : 13.7874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.720706 |
| 1 1 | 2 4 | 38 | | -0.397394 |
| 1 1 | 3 4 | 39 | | -0.541279 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.021783 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.023038 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.022865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7796 %
Double Excitation Contribution (+/-): 0.0719 % / 5.1485 %
||T1||/||T2|| : 4.2609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.412002 |
| 1 1 | 2 4 | 38 | | 0.859563 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.172713 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.100735 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.058554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194710
Printed all double excitations greater than 0.045696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9526 %
Double Excitation Contribution (+/-): 0.0549 % / 5.9925 %
||T1||/||T2|| : 3.9416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.498680 |
| 1 1 | 3 4 | 39 | | 0.802645 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.190110 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.111071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.193858
Printed all double excitations greater than 0.049183
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1401627367 3.8140220800
2 0.2531700576 6.8891077069
3 0.3987582545 10.8507640713
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.568290243861554
@@ 2 2 -105.455282922985148
@@ 2 3 -105.309694726008374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0889 %
Double Excitation Contribution : 20.9111 %
||T1||/||T2|| : 1.9448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.837808 |
| 2 1 | 2 4 | 17 | | -0.295883 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.100886 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.267142 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.204817 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.207338 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.093140 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.099985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.177864
Printed all double excitations greater than 0.091457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9141 %
Double Excitation Contribution : 21.0859 %
||T1||/||T2|| : 1.9346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.296660 |
| 2 1 | 2 4 | 17 | | 0.833138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.270970 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.188730 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.226517 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.093430 |
| 2 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.093419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.177667
Printed all double excitations greater than 0.091839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1616 %
Double Excitation Contribution : 18.8384 %
||T1||/||T2|| : 2.0756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 18 | | 0.895715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.264493 |
| 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.201261 |
| 2 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.206117 |
| 2 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.104436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.180179
Printed all double excitations greater than 0.086806
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1356407488 3.6909725292
2 0.2462685599 6.7013084032
3 0.3927500627 10.6872728558
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.572812231784937
@@ 2 2 -105.462184420619195
@@ 2 3 -105.315702917807897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3834 %
Double Excitation Contribution (+/-): 0.0621 % / 5.5545 %
||T1||/||T2|| : 4.0993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.897706 |
| 2 1 | 2 4 | 17 | | -0.369171 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.051775 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.136219 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.103251 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.106710 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.049914 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.053609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.194302
Printed all double excitations greater than 0.047399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4351 %
Double Excitation Contribution (+/-): 0.0536 % / 5.5112 %
||T1||/||T2|| : 4.1194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.354288 |
| 2 1 | 2 4 | 17 | | 0.900957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.134032 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.097196 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.102621 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.048775 |
| 2 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.049990 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.058031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.194355
Printed all double excitations greater than 0.047180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8143 %
Double Excitation Contribution (+/-): 0.0610 % / 5.1247 %
||T1||/||T2|| : 4.2760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 18 | | -0.968782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.138672 |
| 2 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.105356 |
| 2 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.107290 |
| 2 1 1 1 | 1 7 2 3 | 6 31 | (-) 1026 | -0.047048 |
| 2 1 1 1 | 3 7 2 3 | 8 31 | (-) 1028 | 0.051860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.194745
Printed all double excitations greater than 0.045544
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1401627367 3.8140220800
2 0.2531700576 6.8891077069
3 0.3987582545 10.8507640713
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.568290243861554
@@ 3 2 -105.455282922985148
@@ 3 3 -105.309694726008374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0889 %
Double Excitation Contribution : 20.9111 %
||T1||/||T2|| : 1.9448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.837808 |
| 3 1 | 2 4 | 17 | | -0.295883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.100886 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.267142 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.204817 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.207338 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.093140 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.099985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.177864
Printed all double excitations greater than 0.091457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9141 %
Double Excitation Contribution : 21.0859 %
||T1||/||T2|| : 1.9346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.296660 |
| 3 1 | 2 4 | 17 | | 0.833138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.270970 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.188730 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.226517 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.093430 |
| 3 1 1 1 | 3 5 4 3 | 18 29 | 970 | 0.093419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.177667
Printed all double excitations greater than 0.091839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1616 %
Double Excitation Contribution : 18.8384 %
||T1||/||T2|| : 2.0756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 18 | | 0.895715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.264493 |
| 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.201261 |
| 3 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.206117 |
| 3 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.104436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.180179
Printed all double excitations greater than 0.086806
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1356407488 3.6909725292
2 0.2462685599 6.7013084032
3 0.3927500627 10.6872728558
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.572812231784937
@@ 3 2 -105.462184420619195
@@ 3 3 -105.315702917807897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3834 %
Double Excitation Contribution (+/-): 0.0621 % / 5.5545 %
||T1||/||T2|| : 4.0993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.897706 |
| 3 1 | 2 4 | 17 | | -0.369171 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.051775 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.136219 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.103251 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.106710 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.049914 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.053609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.194302
Printed all double excitations greater than 0.047399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4351 %
Double Excitation Contribution (+/-): 0.0536 % / 5.5112 %
||T1||/||T2|| : 4.1194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.354288 |
| 3 1 | 2 4 | 17 | | 0.900957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.134032 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.097196 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.102621 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.048775 |
| 3 1 1 1 | 3 5 4 3 | 18 29 | (-) 970 | -0.049990 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.058031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.194355
Printed all double excitations greater than 0.047180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8143 %
Double Excitation Contribution (+/-): 0.0610 % / 5.1247 %
||T1||/||T2|| : 4.2760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 18 | | -0.968782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.138672 |
| 3 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.105356 |
| 3 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.107290 |
| 3 1 1 1 | 1 7 2 3 | 6 31 | (-) 1026 | -0.047048 |
| 3 1 1 1 | 3 7 2 3 | 8 31 | (-) 1028 | 0.051860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.194745
Printed all double excitations greater than 0.045544
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3584491991 9.7538988768
2 0.6192031044 16.8493735783
3 0.6223559271 16.9351662474
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.350003781439781
@@ 4 2 -105.089249876133465
@@ 4 3 -105.086097053461089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2479 %
Double Excitation Contribution : 19.7521 %
||T1||/||T2|| : 2.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.895470 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.276060 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.203028 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.220254 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.092000 |
| 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.099979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.179162
Printed all double excitations greater than 0.088887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1539 %
Double Excitation Contribution : 9.8461 %
||T1||/||T2|| : 3.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.606053 |
| 2 3 | 2 1 | 15 | | -0.279264 |
| 3 2 | 1 1 | 9 | | 0.606053 |
| 3 2 | 2 1 | 10 | | -0.279264 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.066180 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.088447 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.075718 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.066180 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.088447 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.075718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.189899
Printed all double excitations greater than 0.062757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1845 %
Double Excitation Contribution : 8.8155 %
||T1||/||T2|| : 3.2162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.612509 |
| 2 3 | 2 1 | 15 | | 0.274743 |
| 3 2 | 1 1 | 9 | | 0.612509 |
| 3 2 | 2 1 | 10 | | -0.274743 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | -0.066535 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.089011 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.076211 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.066535 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.089011 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.076211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.190981
Printed all double excitations greater than 0.059382
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3589638903 9.7679043378
2 0.6175043290 16.8031475472
3 0.6226385390 16.9428565094
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.349489090201729
@@ 4 2 -105.090948651570358
@@ 4 3 -105.085814441525940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4931 %
Double Excitation Contribution (+/-): 0.0550 % / 5.4519 %
||T1||/||T2|| : 4.1424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.971744 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.145455 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.107024 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.114567 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.050504 |
| 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.054281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.194415
Printed all double excitations greater than 0.046933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3222 %
Double Excitation Contribution (+/-): 0.4857 % / 2.1921 %
||T1||/||T2|| : 6.0286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.618254 |
| 2 3 | 2 1 | 15 | | 0.307895 |
| 3 2 | 1 1 | 9 | | -0.618254 |
| 3 2 | 2 1 | 10 | | 0.307895 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | 0.035289 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.047035 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.040358 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | 0.035289 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.047035 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.040358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197304
Printed all double excitations greater than 0.032728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9421 %
Double Excitation Contribution (+/-): 0.5094 % / 2.5486 %
||T1||/||T2|| : 5.6304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.631361 |
| 2 3 | 2 1 | 15 | | -0.282450 |
| 3 2 | 1 1 | 9 | | -0.631361 |
| 3 2 | 2 1 | 10 | | 0.282450 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | -0.035924 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.048047 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.041273 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | 0.035924 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.048047 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.041273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.034974
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -105.7084529805515274
Iter. 1: Coupled cluster CC3 energy : -105.7211156421326024
Iter. 2: Coupled cluster CC3 energy : -105.7183430192100957
Iter. 3: Coupled cluster CC3 energy : -105.7190444493268302
Iter. 4: Coupled cluster CC3 energy : -105.7197203435248696
Iter. 5: Coupled cluster CC3 energy : -105.7199160876131003
Iter. 6: Coupled cluster CC3 energy : -105.7199302274386241
Iter. 7: Coupled cluster CC3 energy : -105.7199763579425706
Iter. 8: Coupled cluster CC3 energy : -105.7199877069318603
Iter. 9: Coupled cluster CC3 energy : -105.7199826342650510
Iter. 10: Coupled cluster CC3 energy : -105.7199842103129726
Iter. 11: Coupled cluster CC3 energy : -105.7199839717555108
Iter. 12: Coupled cluster CC3 energy : -105.7199835387924907
Iter. 13: Coupled cluster CC3 energy : -105.7199835942833772
Iter. 14: Coupled cluster CC3 energy : -105.7199835865560544
CC3 energy converged to within 0.10D-07 is -105.719983586556
Final 2-norm of the CC vector function: 5.22372765D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.4328182115
Total RSTAR energy: -105.7084529806
Total CC3 energy: -105.7199835866
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3130
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.207209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1332458157 3.6258030846
2 0.1551260357 4.2211941583
3 0.2041042483 5.5539591191
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.586737770884781
@@ 1 2 -105.564857550858093
@@ 1 3 -105.515879338265037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0323 %
Double Excitation Contribution : 28.9677 %
||T1||/||T2|| : 1.5659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.770383 |
| 1 1 | 3 4 | 39 | | -0.302644 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.309380 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.191202 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.351503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.168561
Printed all double excitations greater than 0.107643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8736 %
Double Excitation Contribution : 24.1264 %
||T1||/||T2|| : 1.7734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.818783 |
| 1 1 | 4 4 | 40 | | 0.244145 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.290293 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.098825 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.235822 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.249281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.174211
Printed all double excitations greater than 0.098237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7419 %
Double Excitation Contribution : 23.2581 %
||T1||/||T2|| : 1.8165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.311229 |
| 1 1 | 3 4 | 39 | | 0.802038 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.144773 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.173469 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.208223 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.176073 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.252865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.175205
Printed all double excitations greater than 0.096453
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= 0.204104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133258 3.626147
2 0.155142 4.221635
3 0.204115 5.554257
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.515868377543200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0351 %
Double Excitation Contribution : 28.9649 %
||T1||/||T2|| : 1.5660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.770420 |
| 1 1 | 3 4 | 39 | | -0.302586 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.309382 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.191122 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.351500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.168565
Printed all double excitations greater than 0.107638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8787 %
Double Excitation Contribution : 24.1213 %
||T1||/||T2|| : 1.7736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.818795 |
| 1 1 | 4 4 | 40 | | 0.244164 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.290297 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.098784 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.235763 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.249264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.174217
Printed all double excitations greater than 0.098227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7509 %
Double Excitation Contribution : 23.2491 %
||T1||/||T2|| : 1.8169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.311257 |
| 1 1 | 3 4 | 39 | | 0.802083 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.144710 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.173392 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.208199 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.176056 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.252835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.175215
Printed all double excitations greater than 0.096435
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= 0.155142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133503 3.632806
2 0.155357 4.227478
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= 0.155357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133502 3.632785
2 0.155356 4.227460
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.564627271031767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.1850 %
Double Excitation Contribution : 28.8150 %
||T1||/||T2|| : 1.5718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.771408 |
| 1 1 | 3 4 | 39 | | -0.302093 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.308483 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.190004 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.350653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.168742
Printed all double excitations greater than 0.107359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.9951 %
Double Excitation Contribution : 24.0049 %
||T1||/||T2|| : 1.7793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.819068 |
| 1 1 | 4 4 | 40 | | 0.244718 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.290102 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.098148 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.234631 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.248637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.174350
Printed all double excitations greater than 0.097990
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133607 3.635623
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133606 3.635612
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.586377297245917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2503 %
Double Excitation Contribution : 28.7497 %
||T1||/||T2|| : 1.5743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.771787 |
| 1 1 | 3 4 | 39 | | -0.302055 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.308049 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.189819 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.350210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.168820
Printed all double excitations greater than 0.107238
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.199558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0358330764 0.9750676085
2 0.1441539178 3.9226276439
3 0.1981515382 5.3919776385
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.684150510187806
@@ 1 2 -105.575829668710000
@@ 1 3 -105.521832048326957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3954 %
Double Excitation Contribution (+/-): 0.0754 % / 0.5292 %
||T1||/||T2|| : 12.8221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.718168 |
| 1 1 | 2 4 | 38 | | -0.398643 |
| 1 1 | 3 4 | 39 | | -0.542475 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.026854 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.024643 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.024949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6680 %
Double Excitation Contribution (+/-): 0.0940 % / 8.2380 %
||T1||/||T2|| : 3.3169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.396069 |
| 1 1 | 2 4 | 38 | | 0.852273 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.225535 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.059215 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.127492 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.065464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.191487
Printed all double excitations greater than 0.057730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6824 %
Double Excitation Contribution (+/-): 0.0790 % / 9.2386 %
||T1||/||T2|| : 3.1197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.479464 |
| 1 1 | 2 4 | 38 | | -0.204292 |
| 1 1 | 3 4 | 39 | | 0.789688 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.242335 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.143019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.190455
Printed all double excitations greater than 0.061050
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= 0.198152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.035832 0.975037
2 0.144147 3.922443
3 0.198144 5.391774
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.521839541099339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3954 %
Double Excitation Contribution (+/-): 0.0754 % / 0.5292 %
||T1||/||T2|| : 12.8218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.718175 |
| 1 1 | 2 4 | 38 | | -0.398633 |
| 1 1 | 3 4 | 39 | | -0.542472 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.026857 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.024643 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.024950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6680 %
Double Excitation Contribution (+/-): 0.0940 % / 8.2380 %
||T1||/||T2|| : 3.3169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.396058 |
| 1 1 | 2 4 | 38 | | 0.852280 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.225535 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.059217 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.127491 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.065464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.191487
Printed all double excitations greater than 0.057730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6824 %
Double Excitation Contribution (+/-): 0.0790 % / 9.2385 %
||T1||/||T2|| : 3.1197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.479454 |
| 1 1 | 2 4 | 38 | | -0.204294 |
| 1 1 | 3 4 | 39 | | 0.789693 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.242334 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.143020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.190455
Printed all double excitations greater than 0.061049
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= 0.144147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.035834 0.975084
2 0.144249 3.925219
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= 0.144249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.035834 0.975086
2 0.144250 3.925232
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.575733973763491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3980 %
Double Excitation Contribution (+/-): 0.0749 % / 0.5271 %
||T1||/||T2|| : 12.8492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.718266 |
| 1 1 | 2 4 | 38 | | -0.398534 |
| 1 1 | 3 4 | 39 | | -0.542470 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.026673 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.024617 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.024911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7717 %
Double Excitation Contribution (+/-): 0.0927 % / 8.1356 %
||T1||/||T2|| : 3.3396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.396617 |
| 1 1 | 2 4 | 38 | | 0.852588 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.223941 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.058825 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.126659 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.065315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191595
Printed all double excitations greater than 0.057370
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.035834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.035834 0.975083
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.684149928648267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4022 %
Double Excitation Contribution (+/-): 0.0741 % / 0.5237 %
||T1||/||T2|| : 12.8950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.718485 |
| 1 1 | 2 4 | 38 | | -0.398278 |
| 1 1 | 3 4 | 39 | | -0.542446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.026405 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.024554 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.024848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.015463
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.398758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1370742637 3.7299804554
2 0.2506815667 6.8213924271
3 0.3970178476 10.8034051884
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.582909322835803
@@ 2 2 -105.469302019810385
@@ 2 3 -105.322965738987776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7423 %
Double Excitation Contribution : 30.2577 %
||T1||/||T2|| : 1.5182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.784371 |
| 2 1 | 2 4 | 17 | | -0.284813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.121179 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.334296 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.249447 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.257038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.167024
Printed all double excitations greater than 0.110014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.5953 %
Double Excitation Contribution : 29.4047 %
||T1||/||T2|| : 1.5495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.278376 |
| 2 1 | 2 4 | 17 | | 0.788533 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.328599 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.222992 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.264364 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.114975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.168042
Printed all double excitations greater than 0.108452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9199 %
Double Excitation Contribution : 26.0801 %
||T1||/||T2|| : 1.6835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 18 | | 0.852638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.317264 |
| 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.237914 |
| 2 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.240152 |
| 2 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.106796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.171953
Printed all double excitations greater than 0.102137
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= 0.397018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137085 3.730277
2 0.250691 6.821639
3 0.397024 10.803574
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.322959539827352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7439 %
Double Excitation Contribution : 30.2561 %
||T1||/||T2|| : 1.5183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.784377 |
| 2 1 | 2 4 | 17 | | -0.284824 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.121177 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.334282 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.249449 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.257027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.167026
Printed all double excitations greater than 0.110011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.5953 %
Double Excitation Contribution : 29.4047 %
||T1||/||T2|| : 1.5495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.278382 |
| 2 1 | 2 4 | 17 | | 0.788531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.328598 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.222991 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.264363 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.114978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.168042
Printed all double excitations greater than 0.108452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9245 %
Double Excitation Contribution : 26.0755 %
||T1||/||T2|| : 1.6838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 18 | | 0.852667 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.317229 |
| 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.237900 |
| 2 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.240141 |
| 2 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.106798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.171959
Printed all double excitations greater than 0.102128
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= 0.250691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137601 3.744310
2 0.251103 6.832851
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= 0.251103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137599 3.744248
2 0.251101 6.832802
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.468882714631505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.5424 %
Double Excitation Contribution : 29.4576 %
||T1||/||T2|| : 1.5475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.789027 |
| 2 1 | 2 4 | 17 | | -0.285961 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.119969 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.328706 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.245766 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.253262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.167979
Printed all double excitations greater than 0.108550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2292 %
Double Excitation Contribution : 28.7708 %
||T1||/||T2|| : 1.5734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.280645 |
| 2 1 | 2 4 | 17 | | 0.791693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.324618 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.220673 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.262167 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.112256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.168795
Printed all double excitations greater than 0.107277
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137947 3.753740
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137946 3.753695
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.582037821796092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0559 %
Double Excitation Contribution : 28.9441 %
||T1||/||T2|| : 1.5668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.792048 |
| 2 1 | 2 4 | 17 | | -0.286562 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.119094 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.325138 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.243399 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.250802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.168589
Printed all double excitations greater than 0.107599
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.392750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1344838320 3.6594912217
2 0.2454468620 6.6789488647
3 0.3909856637 10.6392611158
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.585499754587147
@@ 2 2 -105.474536724566534
@@ 2 3 -105.328997922847790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6308 %
Double Excitation Contribution (+/-): 0.0880 % / 9.2812 %
||T1||/||T2|| : 3.1102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.881750 |
| 2 1 | 2 4 | 17 | | -0.356849 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.069096 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.183644 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.136108 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.141724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.190400
Printed all double excitations greater than 0.061218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1882 %
Double Excitation Contribution (+/-): 0.0717 % / 8.7402 %
||T1||/||T2|| : 3.2169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.335406 |
| 2 1 | 2 4 | 17 | | 0.890467 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.174769 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.122392 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.132783 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.076482 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.061778 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.061142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.190985
Printed all double excitations greater than 0.059370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2667 %
Double Excitation Contribution (+/-): 0.0818 % / 8.6515 %
||T1||/||T2|| : 3.2327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 18 | | -0.944529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.168026 |
| 2 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.128040 |
| 2 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.125888 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.067893 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.074795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191067
Printed all double excitations greater than 0.059104
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= 0.390986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134473 3.659196
2 0.245438 6.678717
3 0.390982 10.639165
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.329001448558671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6308 %
Double Excitation Contribution (+/-): 0.0880 % / 9.2812 %
||T1||/||T2|| : 3.1102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.881757 |
| 2 1 | 2 4 | 17 | | -0.356831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.069092 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.183645 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.136109 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.141725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.190400
Printed all double excitations greater than 0.061218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1882 %
Double Excitation Contribution (+/-): 0.0717 % / 8.7402 %
||T1||/||T2|| : 3.2169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.335382 |
| 2 1 | 2 4 | 17 | | 0.890476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.174771 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.122394 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.132785 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.076476 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.061774 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.061137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.190985
Printed all double excitations greater than 0.059369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2669 %
Double Excitation Contribution (+/-): 0.0818 % / 8.6513 %
||T1||/||T2|| : 3.2328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 18 | | -0.944527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.168026 |
| 2 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.128040 |
| 2 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.125888 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.067891 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.074793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191067
Printed all double excitations greater than 0.059104
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= 0.245438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134892 3.670605
2 0.245801 6.688575
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= 0.245801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134894 3.670657
2 0.245802 6.688616
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.474181464871634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9932 %
Double Excitation Contribution (+/-): 0.0834 % / 8.9233 %
||T1||/||T2|| : 3.1785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.883372 |
| 2 1 | 2 4 | 17 | | -0.357895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.067752 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.179427 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.133200 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.138810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.190781
Printed all double excitations greater than 0.060023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4635 %
Double Excitation Contribution (+/-): 0.0683 % / 8.4682 %
||T1||/||T2|| : 3.2733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.337490 |
| 2 1 | 2 4 | 17 | | 0.891188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.171806 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.120599 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.130708 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.074667 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.060321 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.059829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.191273
Printed all double excitations greater than 0.058434
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135159 3.677860
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135160 3.677894
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.584823467425963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2175 %
Double Excitation Contribution (+/-): 0.0808 % / 8.7017 %
||T1||/||T2|| : 3.2228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.884416 |
| 2 1 | 2 4 | 17 | | -0.358436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.066882 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.176798 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.131371 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.136966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.191016
Printed all double excitations greater than 0.059271
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.398758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1370742637 3.7299804554
2 0.2506815667 6.8213924271
3 0.3970178476 10.8034051884
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.582909322835803
@@ 3 2 -105.469302019810385
@@ 3 3 -105.322965738987790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7423 %
Double Excitation Contribution : 30.2577 %
||T1||/||T2|| : 1.5182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.784371 |
| 3 1 | 2 4 | 17 | | -0.284813 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.121179 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.334296 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.249447 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.257038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.167024
Printed all double excitations greater than 0.110014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.5953 %
Double Excitation Contribution : 29.4047 %
||T1||/||T2|| : 1.5495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.278376 |
| 3 1 | 2 4 | 17 | | 0.788533 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.328599 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.222992 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.264364 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.114975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.168042
Printed all double excitations greater than 0.108452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9199 %
Double Excitation Contribution : 26.0801 %
||T1||/||T2|| : 1.6835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 18 | | 0.852638 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.317264 |
| 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.237914 |
| 3 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.240152 |
| 3 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.106796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.171953
Printed all double excitations greater than 0.102137
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= 0.397018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137085 3.730277
2 0.250691 6.821639
3 0.397024 10.803574
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.322959539827352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7439 %
Double Excitation Contribution : 30.2561 %
||T1||/||T2|| : 1.5183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.784377 |
| 3 1 | 2 4 | 17 | | -0.284824 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.121177 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.334282 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.249449 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.257027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.167026
Printed all double excitations greater than 0.110011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.5953 %
Double Excitation Contribution : 29.4047 %
||T1||/||T2|| : 1.5495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.278382 |
| 3 1 | 2 4 | 17 | | 0.788531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.328598 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.222991 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.264363 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.114978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.168042
Printed all double excitations greater than 0.108452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9245 %
Double Excitation Contribution : 26.0755 %
||T1||/||T2|| : 1.6838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 18 | | 0.852667 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.317229 |
| 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.237900 |
| 3 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.240141 |
| 3 1 1 1 | 3 7 2 3 | 8 31 | 1028 | 0.106798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.171959
Printed all double excitations greater than 0.102128
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= 0.250691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137601 3.744310
2 0.251103 6.832851
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= 0.251103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137599 3.744248
2 0.251101 6.832802
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.468882714631505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.5424 %
Double Excitation Contribution : 29.4576 %
||T1||/||T2|| : 1.5475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.789027 |
| 3 1 | 2 4 | 17 | | -0.285961 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.119969 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.328706 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.245766 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.253262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.167979
Printed all double excitations greater than 0.108550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2292 %
Double Excitation Contribution : 28.7708 %
||T1||/||T2|| : 1.5734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.280645 |
| 3 1 | 2 4 | 17 | | 0.791693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.324618 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.220673 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.262167 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.112256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.168795
Printed all double excitations greater than 0.107277
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137947 3.753740
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137946 3.753695
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.582037821796092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0559 %
Double Excitation Contribution : 28.9441 %
||T1||/||T2|| : 1.5668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.792048 |
| 3 1 | 2 4 | 17 | | -0.286562 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.119094 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.325138 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.243399 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.250802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.168589
Printed all double excitations greater than 0.107599
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.392750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1344838320 3.6594912217
2 0.2454468620 6.6789488647
3 0.3909856637 10.6392611158
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.585499754587147
@@ 3 2 -105.474536724566534
@@ 3 3 -105.328997922847790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6308 %
Double Excitation Contribution (+/-): 0.0880 % / 9.2812 %
||T1||/||T2|| : 3.1102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.881750 |
| 3 1 | 2 4 | 17 | | -0.356849 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.069096 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.183644 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.136108 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.141724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.190400
Printed all double excitations greater than 0.061218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1882 %
Double Excitation Contribution (+/-): 0.0717 % / 8.7402 %
||T1||/||T2|| : 3.2169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.335406 |
| 3 1 | 2 4 | 17 | | 0.890467 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.174769 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.122392 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.132783 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.076482 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.061778 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.061142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.190985
Printed all double excitations greater than 0.059370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2667 %
Double Excitation Contribution (+/-): 0.0818 % / 8.6515 %
||T1||/||T2|| : 3.2327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 18 | | -0.944529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.168026 |
| 3 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.128040 |
| 3 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.125888 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.067893 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.074795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191067
Printed all double excitations greater than 0.059104
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= 0.390986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134473 3.659196
2 0.245438 6.678717
3 0.390982 10.639165
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.329001448558671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6308 %
Double Excitation Contribution (+/-): 0.0880 % / 9.2812 %
||T1||/||T2|| : 3.1102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.881757 |
| 3 1 | 2 4 | 17 | | -0.356831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.069092 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.183645 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.136109 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.141725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.190400
Printed all double excitations greater than 0.061218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1882 %
Double Excitation Contribution (+/-): 0.0717 % / 8.7402 %
||T1||/||T2|| : 3.2169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.335382 |
| 3 1 | 2 4 | 17 | | 0.890476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.174771 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.122394 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.132785 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.076476 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.061774 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.061137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.190985
Printed all double excitations greater than 0.059369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2669 %
Double Excitation Contribution (+/-): 0.0818 % / 8.6513 %
||T1||/||T2|| : 3.2328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 18 | | -0.944527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.168026 |
| 3 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.128040 |
| 3 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.125888 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.067891 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.074793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191067
Printed all double excitations greater than 0.059104
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= 0.245438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134892 3.670605
2 0.245801 6.688575
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= 0.245801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134894 3.670657
2 0.245802 6.688616
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.474181464871634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9932 %
Double Excitation Contribution (+/-): 0.0834 % / 8.9233 %
||T1||/||T2|| : 3.1785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.883372 |
| 3 1 | 2 4 | 17 | | -0.357895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.067752 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.179427 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.133200 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.138810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.190781
Printed all double excitations greater than 0.060023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4635 %
Double Excitation Contribution (+/-): 0.0683 % / 8.4682 %
||T1||/||T2|| : 3.2733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.337490 |
| 3 1 | 2 4 | 17 | | 0.891188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.171806 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.120599 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.130708 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.074667 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.060321 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.059829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.191273
Printed all double excitations greater than 0.058434
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135159 3.677860
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135160 3.677894
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.584823467425963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2175 %
Double Excitation Contribution (+/-): 0.0808 % / 8.7017 %
||T1||/||T2|| : 3.2228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.884416 |
| 3 1 | 2 4 | 17 | | -0.358436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.066882 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.176798 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.131371 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.136966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.191016
Printed all double excitations greater than 0.059271
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.622356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3566630243 9.7052945875
2 0.5318986595 14.4736987840
3 0.5929881033 16.1360271111
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.363320562264974
@@ 4 2 -105.188084927072822
@@ 4 3 -105.126995483245096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.4882 %
Double Excitation Contribution : 28.5118 %
||T1||/||T2|| : 1.5835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.845185 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.346217 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.246520 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.265497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.169101
Printed all double excitations greater than 0.106793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5619 %
Double Excitation Contribution : 97.4381 %
||T1||/||T2|| : 0.1622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.079906 |
| 2 3 | 2 1 | 15 | | -0.038914 |
| 3 2 | 1 1 | 9 | | 0.079906 |
| 3 2 | 2 1 | 10 | | -0.038914 |
| 4 1 | 1 4 | 7 | | 0.098615 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.557998 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.466338 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.466338 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.303973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.032012
Printed all double excitations greater than 0.197421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.0082 %
Double Excitation Contribution : 26.9918 %
||T1||/||T2|| : 1.6446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.564223 |
| 2 3 | 2 1 | 15 | | -0.211068 |
| 3 2 | 1 1 | 9 | | 0.564223 |
| 3 2 | 2 1 | 10 | | -0.211068 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.138309 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.227107 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.154866 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.138309 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.227107 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.154866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.170890
Printed all double excitations greater than 0.103907
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= 0.592988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356751 9.707683
2 0.534787 14.552307
3 0.594407 16.174645
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= 0.594407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356743 9.707484
2 0.534651 14.548583
3 0.594345 16.172951
Converged root to diff. 0.000062 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.125638548411388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6392 %
Double Excitation Contribution : 28.3608 %
||T1||/||T2|| : 1.5893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.846077 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.345040 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.245821 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.264880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.169280
Printed all double excitations greater than 0.106510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7047 %
Double Excitation Contribution : 97.2953 %
||T1||/||T2|| : 0.1667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.082948 |
| 2 3 | 2 1 | 15 | | -0.040515 |
| 3 2 | 1 1 | 9 | | 0.082948 |
| 3 2 | 2 1 | 10 | | -0.040515 |
| 4 1 | 1 4 | 7 | | 0.099489 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.552757 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.466408 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.466408 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.307430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.032892
Printed all double excitations greater than 0.197277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7711 %
Double Excitation Contribution : 26.2289 %
||T1||/||T2|| : 1.6771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.566359 |
| 2 3 | 2 1 | 15 | | -0.214025 |
| 3 2 | 1 1 | 9 | | 0.566359 |
| 3 2 | 2 1 | 10 | | -0.214025 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.135494 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.220463 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.151448 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.135494 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.220463 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.151448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.171780
Printed all double excitations greater than 0.102428
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= 0.534651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356916 9.712189
2 0.540207 14.699779
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= 0.540207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356897 9.711671
2 0.539708 14.686208
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= 0.539708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356900 9.711738
2 0.539753 14.687431
Converged root to diff. -0.000045 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.180230402078323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9060 %
Double Excitation Contribution : 28.0940 %
||T1||/||T2|| : 1.5998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.847651 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.342982 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.244582 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.263738 |
| 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.106227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.169595
Printed all double excitations greater than 0.106007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0134 %
Double Excitation Contribution : 96.9866 %
||T1||/||T2|| : 0.1763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.089379 |
| 2 3 | 2 1 | 15 | | -0.043796 |
| 3 2 | 1 1 | 9 | | 0.089379 |
| 3 2 | 2 1 | 10 | | -0.043796 |
| 4 1 | 1 4 | 7 | | 0.100970 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.543249 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.466286 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.466286 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.313340 |
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.197466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.034719
Printed all double excitations greater than 0.196964
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.356900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357362 9.724322
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357360 9.724271
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.362623176561655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6801 %
Double Excitation Contribution : 27.3199 %
||T1||/||T2|| : 1.6311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.852203 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.337007 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.240938 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.260382 |
| 3 1 2 1 | 4 10 1 2 | 12 22 | 1546 | 0.106143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.170505
Printed all double excitations greater than 0.104537
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.622639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3583383457 9.7508824022
2 0.5324823499 14.4895818089
3 0.5893273074 16.0364117859
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.361645240849299
@@ 4 2 -105.187501236628322
@@ 4 3 -105.130656279199059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8551 %
Double Excitation Contribution (+/-): 0.0775 % / 9.0673 %
||T1||/||T2|| : 3.1520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.952857 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.195911 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.140024 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.150363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2824 %
Double Excitation Contribution (+/-): 0.4896 % / 93.2280 %
||T1||/||T2|| : 0.2589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.159684 |
| 2 3 | 2 1 | 15 | | 0.075566 |
| 3 2 | 1 1 | 9 | | 0.159684 |
| 3 2 | 2 1 | 10 | | -0.075566 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.609354 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.470617 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.470617 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | 0.272145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.050130
Printed all double excitations greater than 0.193616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5025 %
Double Excitation Contribution (+/-): 4.4333 % / 8.0642 %
||T1||/||T2|| : 2.6461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.611207 |
| 2 3 | 2 1 | 15 | | 0.244777 |
| 3 2 | 1 1 | 9 | | -0.611207 |
| 3 2 | 2 1 | 10 | | 0.244777 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | 0.077158 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.105496 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.126114 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.087218 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | 0.077158 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.105496 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.126114 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.087218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.187086
Printed all double excitations greater than 0.070704
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= 0.589327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358427 9.753301
2 0.536025 14.585975
3 0.590870 16.078389
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= 0.590870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358435 9.753526
2 0.535864 14.581604
3 0.590808 16.076691
Converged root to diff. 0.000062 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.129176029561364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9381 %
Double Excitation Contribution (+/-): 0.0763 % / 8.9856 %
||T1||/||T2|| : 3.1678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.953292 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.194861 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.139348 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.149709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.190723
Printed all double excitations greater than 0.060206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8955 %
Double Excitation Contribution (+/-): 0.5015 % / 92.6029 %
||T1||/||T2|| : 0.2721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.167196 |
| 2 3 | 2 1 | 15 | | 0.079337 |
| 3 2 | 1 1 | 9 | | 0.167196 |
| 3 2 | 2 1 | 10 | | -0.079337 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.602331 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.470473 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.470473 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | 0.275451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.052519
Printed all double excitations greater than 0.192981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2196 %
Double Excitation Contribution (+/-): 4.0489 % / 7.7315 %
||T1||/||T2|| : 2.7365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.612564 |
| 2 3 | 2 1 | 15 | | 0.248243 |
| 3 2 | 1 1 | 9 | | -0.612564 |
| 3 2 | 2 1 | 10 | | 0.248243 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | 0.075475 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.099891 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.122076 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.085134 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | 0.075475 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.099891 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.122076 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.085134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.187851
Printed all double excitations greater than 0.068645
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= 0.535864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358563 9.756995
2 0.541394 14.732069
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= 0.541394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358555 9.756774
2 0.540856 14.717434
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= 0.540856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358552 9.756699
2 0.540904 14.718735
Converged root to diff. -0.000048 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.179079993682436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0551 %
Double Excitation Contribution (+/-): 0.0749 % / 8.8700 %
||T1||/||T2|| : 3.1905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.953905 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.193400 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.138405 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.148721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.190846
Printed all double excitations greater than 0.059816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9068 %
Double Excitation Contribution (+/-): 0.5198 % / 91.5734 %
||T1||/||T2|| : 0.2930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.178989 |
| 2 3 | 2 1 | 15 | | 0.085005 |
| 3 2 | 1 1 | 9 | | 0.178989 |
| 3 2 | 2 1 | 10 | | -0.085005 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.592069 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.469746 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.469746 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | 0.279620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.056238
Printed all double excitations greater than 0.191930
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358968 9.768007
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358969 9.768056
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.361014118903256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4161 %
Double Excitation Contribution (+/-): 0.0705 % / 8.5135 %
||T1||/||T2|| : 3.2634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.955795 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.188789 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.135415 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.145726 |
| 3 1 2 1 | 4 10 1 2 | 12 22 | (-) 1546 | -0.059165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.191224
Printed all double excitations greater than 0.058597
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.4328182115
Total MP2 energy: -105.7115046600
Total CC2 energy: -105.7239236654
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1318486 | 3.58778 | 28937.429 | 87.81 |
| ^1A1 | 2 | 0.1636420 | 4.45292 | 35915.263 | 88.98 |
| ^1A1 | 3 | 0.1992410 | 5.42162 | 43728.348 | 88.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0398439 | 1.08421 | 8744.727 | 99.34 |
| ^3A1 | 2 | 0.1370635 | 3.72969 | 30081.970 | 96.14 |
| ^3A1 | 3 | 0.1906797 | 5.18866 | 41849.350 | 95.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1283301 | 3.49204 | 28165.210 | 82.95 |
| ^1B1 | 2 | 0.2558868 | 6.96303 | 56160.660 | 86.29 |
| ^1B1 | 3 | 0.4005853 | 10.90048 | 87918.320 | 87.80 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1292098 | 3.51598 | 28358.262 | 95.78 |
| ^3B1 | 2 | 0.2476905 | 6.74000 | 54361.787 | 96.65 |
| ^3B1 | 3 | 0.3976050 | 10.81938 | 87264.209 | 96.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1283301 | 3.49204 | 28165.210 | 82.95 |
| ^1B2 | 2 | 0.2558868 | 6.96303 | 56160.660 | 86.29 |
| ^1B2 | 3 | 0.4005853 | 10.90048 | 87918.320 | 87.80 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1292098 | 3.51598 | 28358.262 | 95.78 |
| ^3B2 | 2 | 0.2476905 | 6.74000 | 54361.787 | 96.65 |
| ^3B2 | 3 | 0.3976050 | 10.81938 | 87264.209 | 96.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3610345 | 9.82425 | 79237.911 | 87.08 |
| ^1A2 | 2 | 0.5053855 | 13.75224 | 110919.296 | 83.38 |
| ^1A2 | 3 | 0.5066850 | 13.78760 | 111204.506 | 83.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3640927 | 9.90747 | 79909.107 | 96.81 |
| ^3A2 | 2 | 0.5049964 | 13.74165 | 110833.892 | 92.36 |
| ^3A2 | 3 | 0.5072558 | 13.80313 | 111329.776 | 92.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.5920750341
2 ^1A1 -105.5602816864
3 ^1A1 -105.5246826491
1 ^3A1 -105.6840797568
2 ^3A1 -105.5868601225
3 ^3A1 -105.5332439959
1 ^1B1 -105.5955935255
2 ^1B1 -105.4680368682
3 ^1B1 -105.3233383215
1 ^3B1 -105.5947139153
2 ^3B1 -105.4762331352
3 ^3B1 -105.3263186722
1 ^1B2 -105.5955935255
2 ^1B2 -105.4680368682
3 ^1B2 -105.3233383215
1 ^3B2 -105.5947139153
2 ^3B2 -105.4762331352
3 ^3B2 -105.3263186722
1 ^1A2 -105.3628891770
2 ^1A2 -105.2185381627
3 ^1A2 -105.2172386476
1 ^3A2 -105.3598309824
2 ^3A2 -105.2189272936
3 ^3A2 -105.2166678793
Total SCF energy: -105.4328182115
Total RSTAR energy: -105.7239236654
Total CCSD energy: -105.7084529806
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1398273 | 3.80489 | 30688.548 | 78.65 |
| ^1A1 | 2 | 0.1624579 | 4.42070 | 35655.382 | 80.36 |
| ^1A1 | 3 | 0.2072093 | 5.63845 | 45477.191 | 83.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0280925 | 0.76444 | 6165.594 | 99.48 |
| ^3A1 | 2 | 0.1435073 | 3.90503 | 31496.208 | 94.78 |
| ^3A1 | 3 | 0.1995575 | 5.43024 | 43797.815 | 93.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1401627 | 3.81402 | 30762.165 | 79.09 |
| ^1B1 | 2 | 0.2531701 | 6.88911 | 55564.405 | 78.91 |
| ^1B1 | 3 | 0.3987583 | 10.85076 | 87517.320 | 81.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1356407 | 3.69097 | 29769.703 | 94.38 |
| ^3B1 | 2 | 0.2462686 | 6.70131 | 54049.701 | 94.44 |
| ^3B1 | 3 | 0.3927501 | 10.68727 | 86198.674 | 94.81 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1401627 | 3.81402 | 30762.165 | 79.09 |
| ^1B2 | 2 | 0.2531701 | 6.88911 | 55564.405 | 78.91 |
| ^1B2 | 3 | 0.3987583 | 10.85076 | 87517.320 | 81.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1356407 | 3.69097 | 29769.703 | 94.38 |
| ^3B2 | 2 | 0.2462686 | 6.70131 | 54049.701 | 94.44 |
| ^3B2 | 3 | 0.3927501 | 10.68727 | 86198.674 | 94.81 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3584492 | 9.75390 | 78670.505 | 80.25 |
| ^1A2 | 2 | 0.6192031 | 16.84937 | 135899.372 | 90.15 |
| ^1A2 | 3 | 0.6223559 | 16.93517 | 136591.336 | 91.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3589639 | 9.76790 | 78783.467 | 94.49 |
| ^3A2 | 2 | 0.6175043 | 16.80315 | 135526.534 | 97.32 |
| ^3A2 | 3 | 0.6226385 | 16.94286 | 136653.363 | 96.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.5686256653
2 ^1A1 -105.5459951031
3 ^1A1 -105.5012436516
1 ^3A1 -105.6803604647
2 ^3A1 -105.5649456977
3 ^3A1 -105.5088954524
1 ^1B1 -105.5682902439
2 ^1B1 -105.4552829230
3 ^1B1 -105.3096947260
1 ^3B1 -105.5728122318
2 ^3B1 -105.4621844206
3 ^3B1 -105.3157029178
1 ^1B2 -105.5682902439
2 ^1B2 -105.4552829230
3 ^1B2 -105.3096947260
1 ^3B2 -105.5728122318
2 ^3B2 -105.4621844206
3 ^3B2 -105.3157029178
1 ^1A2 -105.3500037814
2 ^1A2 -105.0892498761
3 ^1A2 -105.0860970535
1 ^3A2 -105.3494890902
2 ^3A2 -105.0909486516
3 ^3A2 -105.0858144415
Total SCF energy: -105.4328182115
Total RSTAR energy: -105.7084529806
Total CC3 energy: -105.7199835866
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1336063 | 3.63561 | 29323.191 | 71.25 |
| ^1A1 | 2 | 0.1553563 | 4.22746 | 34096.770 | 76.00 |
| ^1A1 | 3 | 0.2041152 | 5.55426 | 44798.110 | 76.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0358337 | 0.97508 | 7864.579 | 99.40 |
| ^3A1 | 2 | 0.1442496 | 3.92523 | 31659.130 | 91.77 |
| ^3A1 | 3 | 0.1981440 | 5.39177 | 43487.591 | 90.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1379458 | 3.75370 | 30275.596 | 71.06 |
| ^1B1 | 2 | 0.2511009 | 6.83280 | 55110.271 | 71.23 |
| ^1B1 | 3 | 0.3970240 | 10.80357 | 87136.705 | 73.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1351601 | 3.67789 | 29664.217 | 91.22 |
| ^3B1 | 2 | 0.2458021 | 6.68862 | 53947.330 | 91.46 |
| ^3B1 | 3 | 0.3909821 | 10.63917 | 85810.660 | 91.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1379458 | 3.75370 | 30275.596 | 71.06 |
| ^1B2 | 2 | 0.2511009 | 6.83280 | 55110.271 | 71.23 |
| ^1B2 | 3 | 0.3970240 | 10.80357 | 87136.705 | 73.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1351601 | 3.67789 | 29664.217 | 91.22 |
| ^3B2 | 2 | 0.2458021 | 6.68862 | 53947.330 | 91.46 |
| ^3B2 | 3 | 0.3909821 | 10.63917 | 85810.660 | 91.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3573604 | 9.72427 | 78431.544 | 72.68 |
| ^1A2 | 2 | 0.5397532 | 14.68743 | 118462.130 | 3.01 |
| ^1A2 | 3 | 0.5943450 | 16.17295 | 130443.657 | 73.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3589695 | 9.76806 | 78784.691 | 91.42 |
| ^3A2 | 2 | 0.5409036 | 14.71874 | 118714.616 | 7.91 |
| ^3A2 | 3 | 0.5908076 | 16.07669 | 129667.270 | 88.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.5863772972
2 ^1A1 -105.5646272710
3 ^1A1 -105.5158683775
1 ^3A1 -105.6841499286
2 ^3A1 -105.5757339738
3 ^3A1 -105.5218395411
1 ^1B1 -105.5820378218
2 ^1B1 -105.4688827146
3 ^1B1 -105.3229595398
1 ^3B1 -105.5848234674
2 ^3B1 -105.4741814649
3 ^3B1 -105.3290014486
1 ^1B2 -105.5820378218
2 ^1B2 -105.4688827146
3 ^1B2 -105.3229595398
1 ^3B2 -105.5848234674
2 ^3B2 -105.4741814649
3 ^3B2 -105.3290014486
1 ^1A2 -105.3626231766
2 ^1A2 -105.1802304021
3 ^1A2 -105.1256385484
1 ^3A2 -105.3610141189
2 ^3A2 -105.1790799937
3 ^3A2 -105.1291760296
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1233.498 177.079
Date and time (Linux) : Wed Oct 9 16:39:32 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 20 minutes 34 seconds
Total wall time used in DALTON: 2 minutes 57 seconds
Date and time (Linux) : Wed Oct 9 16:39:32 2019
Host name : nazare076.cluster
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