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BSE-PES/Data/diatomics/LIF/DZ/lif_lif-17.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:38:50 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
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 1.700
*******************************************************************
*********** 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 0.45848472 Isotope 1
3 : 0.00000000 0.00000000 -1.24151528 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 -1.2415152826
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4584847174
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 : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.146610 0.000000 1.000000 0.000000
IC 4.146610 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 121877.64 MHz ( 4.065401 cm-1)
@ Nuclear repulsion energy : 15.882352941176 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 0.40181661 1.02131588 3.40674308
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.04 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
-26.384308 -2.803808 -1.427594 -0.588694 -0.179692
-0.105105
Huckel EWMO eigenvalues for symmetry : 2
-0.743868 -0.116132
Huckel EWMO eigenvalues for symmetry : 3
-0.743868 -0.116132
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:38:50 2019
Host name : nazare062.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -106.118573037 1.66D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.948641
@ MULPOP Li 0.57; F -0.57;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.243472451 5.05D-01 -1.25D-01 4 1 1 0
Virial theorem: -V/T = 1.970835
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.264509608 2.04D-01 -2.10D-02 4 1 1 0
Virial theorem: -V/T = 1.964002
@ MULPOP Li 0.60; F -0.60;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.271044158 8.09D-02 -6.53D-03 4 1 1 0
Virial theorem: -V/T = 1.967323
@ MULPOP Li 0.58; F -0.58;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.272783595 2.48D-02 -1.74D-03 4 1 1 0
Virial theorem: -V/T = 1.967144
@ MULPOP Li 0.57; F -0.57;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -106.273008140 6.16D-03 -2.25D-04 4 1 1 0
Virial theorem: -V/T = 1.967155
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 7 -106.273019534 1.69D-03 -1.14D-05 4 1 1 0
Virial theorem: -V/T = 1.967224
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 8 -106.273020091 2.62D-04 -5.57D-07 4 1 1 0
Virial theorem: -V/T = 1.967216
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 9 -106.273020107 3.22D-05 -1.57D-08 4 1 1 0
Virial theorem: -V/T = 1.967216
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 10 -106.273020107 9.50D-06 -1.75D-10 4 1 1 0
Virial theorem: -V/T = 1.967216
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 11 -106.273020107 2.05D-06 -8.31D-12 4 1 1 0
Virial theorem: -V/T = 1.967216
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 12 -106.273020107 3.37D-07 -3.98D-13 4 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -106.273020107044 3.37D-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 -26.10775836 -2.57330566 -1.36336336 -0.43491080 0.01662505
0.08088388 0.15411368 0.34442415 0.37943485 0.48541204
0.78716506 2.01290682 2.50686295 4.05038099 4.29235670
8.24662982
2 B1 -0.59127001 0.05438871 0.24898479 0.43898789 1.82486385
3.96313251
3 B2 -0.59127001 0.05438871 0.24898479 0.43898789 1.82486385
3.96313251
4 A2 0.37943485 4.05038099
E(LUMO) : 0.01662505 au (symmetry 1)
- E(HOMO) : -0.43491080 au (symmetry 1)
------------------------------------------
gap : 0.45153585 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.035 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.273020107044
@ Nuclear repulsion: 15.882352941176
@ Electronic energy: -122.155373048221
@ Final gradient norm: 0.000000336727
Date and time (Linux) : Wed Oct 9 16:38:50 2019
Host name : nazare062.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0006 -0.8969 -0.4481 0.5927 0.1481 -0.2370 0.1181
2 Li :s -0.0020 0.0233 -0.0790 0.4101 0.0358 -0.3250 0.7312
3 Li :s 0.0002 0.0047 -0.0156 0.1238 -0.9481 0.7411 -1.4229
4 Li :pz -0.0006 -0.0039 0.0679 -0.1617 0.0364 -0.3166 -0.7629
5 Li :pz 0.0002 0.0023 -0.0223 0.1156 0.5574 0.9787 0.4209
6 Li :dxx 0.0003 -0.0056 0.0270 -0.1124 0.0275 0.0620 0.2085
7 Li :dyy 0.0003 -0.0056 0.0270 -0.1124 0.0275 0.0620 0.2085
8 Li :dzz 0.0002 -0.0060 0.0313 -0.0674 0.0263 -0.0618 0.2505
9 F :s -1.0010 0.0047 -0.0025 -0.0228 -0.0084 -0.0042 -0.0191
10 F :s -0.0069 -0.2497 0.9482 -0.1538 -0.0002 -0.0752 -0.0637
11 F :s 0.0037 0.0738 0.0245 0.0668 0.0963 0.0744 0.2717
12 F :pz 0.0007 0.1637 0.0179 1.0661 0.0961 -0.1543 -0.0132
13 F :pz -0.0005 -0.0617 -0.0087 -0.0132 -0.0306 0.0149 -0.1759
16 F :dzz 0.0007 -0.0124 0.0055 -0.0141 0.0018 -0.0023 -0.0030
Orbital 8 9 10 11 12 13 14
1 Li :s 0.4386 0.0000 -0.3901 -1.6355 0.9315 1.8292 0.0000
2 Li :s 0.7487 0.0000 -0.8617 -5.3105 1.8619 3.8519 0.0000
3 Li :s -0.6546 -0.0000 0.5732 -0.0915 -0.0224 -0.4492 0.0000
4 Li :pz 0.8359 0.0000 -1.3074 -0.5821 -0.5375 0.8861 0.0000
5 Li :pz -0.4704 -0.0000 0.4634 0.2368 0.0907 -0.3202 -0.0000
6 Li :dxx 0.2478 -0.4995 0.2078 1.3464 -0.3462 -0.7010 0.0404
7 Li :dyy 0.2478 0.4995 0.2078 1.3464 -0.3462 -0.7010 -0.0404
8 Li :dzz -0.3306 0.0000 -0.6925 1.2039 -0.8084 -0.5927 -0.0000
9 F :s -0.0144 -0.0000 -0.0515 -0.0082 -0.1705 0.7367 -0.0000
10 F :s -0.2444 -0.0000 0.1150 0.1123 -0.7600 2.9254 -0.0000
11 F :s -0.1221 -0.0000 1.1371 0.8242 1.0678 -4.9502 -0.0000
12 F :pz 0.2048 -0.0000 0.1452 -0.1262 -1.3017 -0.2901 -0.0000
13 F :pz 0.0502 0.0000 0.2803 -0.1300 2.2475 0.8391 0.0000
14 F :dxx -0.0022 -0.0061 -0.0160 -0.0042 -0.0633 0.1047 -0.5011
15 F :dyy -0.0022 0.0061 -0.0160 -0.0042 -0.0633 0.1047 0.5011
16 F :dzz -0.0079 0.0000 -0.0170 0.0064 0.0106 0.2237 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1541 0.1636 1.2564 0.7999 -0.7148 0.1295
2 Li :px 0.0397 -1.0886 -0.6903 -0.3058 0.2377 -0.0686
3 Li :dxz -0.0173 0.0859 -0.3341 1.1277 -0.4559 -0.0006
4 F :px -0.8968 0.0875 -0.2369 -0.2676 -1.4205 0.0748
5 F :px -0.0518 -0.0329 -0.1269 -0.5002 2.1721 -0.1030
6 F :dxz 0.0262 -0.0013 -0.0003 0.0128 0.0171 1.0025
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1541 0.1636 1.2564 0.7999 -0.7148 0.1295
2 Li :py 0.0397 -1.0886 -0.6903 -0.3058 0.2377 -0.0686
3 Li :dyz -0.0173 0.0859 -0.3341 1.1277 -0.4559 -0.0006
4 F :py -0.8968 0.0875 -0.2369 -0.2676 -1.4205 0.0748
5 F :py -0.0518 -0.0329 -0.1269 -0.5002 2.1721 -0.1030
6 F :dyz 0.0262 -0.0013 -0.0003 0.0128 0.0171 1.0025
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9991 -0.0808
2 F :dxy -0.0123 1.0023
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 16:38:50 2019
Host name : nazare062.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -106.4858072371687996
Iter. 1: Coupled cluster CC2 energy : -106.4853017892555300
Iter. 2: Coupled cluster CC2 energy : -106.4902636620751792
Iter. 3: Coupled cluster CC2 energy : -106.4925583079627955
Iter. 4: Coupled cluster CC2 energy : -106.4936558987723316
Iter. 5: Coupled cluster CC2 energy : -106.4940431363302764
Iter. 6: Coupled cluster CC2 energy : -106.4942432789370486
Iter. 7: Coupled cluster CC2 energy : -106.4943562340192926
Iter. 8: Coupled cluster CC2 energy : -106.4943723684169328
Iter. 9: Coupled cluster CC2 energy : -106.4943694964322418
Iter. 10: Coupled cluster CC2 energy : -106.4943665987395462
Iter. 11: Coupled cluster CC2 energy : -106.4943625232979798
Iter. 12: Coupled cluster CC2 energy : -106.4943609148176336
Iter. 13: Coupled cluster CC2 energy : -106.4943604834097641
Iter. 14: Coupled cluster CC2 energy : -106.4943599471764060
Iter. 15: Coupled cluster CC2 energy : -106.4943597533759316
Iter. 16: Coupled cluster CC2 energy : -106.4943596522438014
Iter. 17: Coupled cluster CC2 energy : -106.4943596422793632
CC2 energy converged to within 0.10D-07 is -106.494359642279
Final 2-norm of the CC vector function: 6.30907300D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.2730201070
Total MP2 energy: -106.4858072372
Total CC2 energy: -106.4943596423
+--------------------------------------------+
! 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 0.1127517190 3.0681303453
2 0.2004147121 5.4535617336
3 0.2546183472 6.9285176726
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.381607923307172
@@ 1 2 -106.293944930132341
@@ 1 3 -106.239741295076598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6142 %
Double Excitation Contribution : 11.3858 %
||T1||/||T2|| : 2.7898
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 | | 0.844801 |
| 1 1 | 2 4 | 38 | | -0.227231 |
| 1 1 | 3 4 | 39 | | -0.328534 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.141889 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.142458 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.100530 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.092284 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.076964 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.076964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.188270
Printed all double excitations greater than 0.067486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2447 %
Double Excitation Contribution : 9.7553 %
||T1||/||T2|| : 3.0415
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 | | 0.904300 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.103585 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | -0.139995 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.084197 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.073938 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.075462 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.073938 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.075462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.189994
Printed all double excitations greater than 0.062467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4271 %
Double Excitation Contribution : 11.5729 %
||T1||/||T2|| : 2.7642
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 | | 0.351242 |
| 1 1 | 3 4 | 39 | | 0.865578 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.074862 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.132942 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.133652 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.104173 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.081344 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.069947 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.081344 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.069947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.188071
Printed all double excitations greater than 0.068038
--------------------------
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 0.1134466745 3.0870410476
2 0.1989838400 5.4146257228
3 0.2544833974 6.9248455029
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.380912967762384
@@ 1 2 -106.295375802244664
@@ 1 3 -106.239876244835415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3588 %
Double Excitation Contribution (+/-): 0.8022 % / 1.8390 %
||T1||/||T2|| : 6.0713
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 | | 0.872209 |
| 1 1 | 2 4 | 38 | | -0.281172 |
| 1 1 | 3 4 | 39 | | -0.347235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.044206 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.048090 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.033821 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.040715 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.034211 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.033821 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.040715 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.034211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197341
Printed all double excitations greater than 0.032504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5138 %
Double Excitation Contribution (+/-): 0.8805 % / 2.6057 %
||T1||/||T2|| : 5.2616
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 | | 0.228875 |
| 1 1 | 2 4 | 38 | | 0.925856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.091925 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.053189 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.038121 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.038663 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.038121 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.038663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.196483
Printed all double excitations greater than 0.037343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9622 %
Double Excitation Contribution (+/-): 0.9745 % / 3.0633 %
||T1||/||T2|| : 4.8750
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 | | 0.363504 |
| 1 1 | 3 4 | 39 | | 0.902183 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.043092 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.084412 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.061196 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.047967 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.042710 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.042710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195921
Printed all double excitations greater than 0.040188
*******************************************************************************
--------------------------
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. 21
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1872656842 5.0957584808
2 0.3048608624 8.2956860570
3 0.3120464802 8.4912166641
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.307093958127339
@@ 2 2 -106.189498779890869
@@ 2 3 -106.182313162077975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3944 %
Double Excitation Contribution : 11.6056 %
||T1||/||T2|| : 2.7598
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 | | 0.904561 |
| 2 1 | 2 4 | 17 | | -0.243929 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.084201 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.078097 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.082123 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.076773 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.160810 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.147193 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.099260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.188037
Printed all double excitations greater than 0.068134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2394 %
Double Excitation Contribution : 9.7606 %
||T1||/||T2|| : 3.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.249887 |
| 2 1 | 1 4 | 16 | | 0.222456 |
| 2 1 | 2 4 | 17 | | 0.876675 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.131360 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.110616 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.085072 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.081820 |
| 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.064847 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.074295 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.063016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.189989
Printed all double excitations greater than 0.062484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2243 %
Double Excitation Contribution : 9.7757 %
||T1||/||T2|| : 3.0380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.821667 |
| 1 2 | 2 1 | 22 | | -0.244463 |
| 1 2 | 3 1 | 23 | | -0.293214 |
| 2 1 | 2 4 | 17 | | 0.263406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | 0.131265 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | -0.098541 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.076717 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.093655 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.070085 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.075209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.189973
Printed all double excitations greater than 0.062532
*******************************************************************************
--------------------------
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. 21
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1871392419 5.0923178110
2 0.3019117258 8.2154359689
3 0.3103447276 8.4449096190
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.307220400420917
@@ 2 2 -106.192447916455563
@@ 2 3 -106.184014914726205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2042 %
Double Excitation Contribution (+/-): 0.8741 % / 2.9217 %
||T1||/||T2|| : 5.0344
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 | | 0.938474 |
| 2 1 | 2 4 | 17 | | -0.268784 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.042865 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.040250 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.042558 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.039779 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.076548 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.071822 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.052362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.196168
Printed all double excitations greater than 0.038965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7384 %
Double Excitation Contribution (+/-): 0.7447 % / 2.5168 %
||T1||/||T2|| : 5.4461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.270067 |
| 2 1 | 1 4 | 16 | | 0.244874 |
| 2 1 | 2 4 | 17 | | 0.896454 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.064083 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.055348 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.043574 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.037348 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.037796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196711
Printed all double excitations greater than 0.036120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0590 %
Double Excitation Contribution (+/-): 0.7941 % / 2.1469 %
||T1||/||T2|| : 5.7447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.829199 |
| 1 2 | 2 1 | 22 | | -0.280446 |
| 1 2 | 3 1 | 23 | | -0.299374 |
| 2 1 | 2 4 | 17 | | 0.307174 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | -0.055915 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | 0.046369 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.040260 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.039291 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.036689 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.034733 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.037772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197037
Printed all double excitations greater than 0.034299
*******************************************************************************
--------------------------
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. 23
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1872656842 5.0957584808
2 0.3048608624 8.2956860570
3 0.3120464802 8.4912166641
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.307093958127339
@@ 3 2 -106.189498779890883
@@ 3 3 -106.182313162077975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3944 %
Double Excitation Contribution : 11.6056 %
||T1||/||T2|| : 2.7598
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 | | 0.904561 |
| 3 1 | 2 4 | 17 | | -0.243929 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.082123 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.076773 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.084201 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.078097 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.160810 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.147193 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.099260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.188037
Printed all double excitations greater than 0.068134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2394 %
Double Excitation Contribution : 9.7606 %
||T1||/||T2|| : 3.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | -0.249887 |
| 3 1 | 1 4 | 16 | | 0.222456 |
| 3 1 | 2 4 | 17 | | 0.876675 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.131360 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.110616 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.085072 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.074295 |
| 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.063016 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.081820 |
| 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.064847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.189989
Printed all double excitations greater than 0.062484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2243 %
Double Excitation Contribution : 9.7757 %
||T1||/||T2|| : 3.0380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.821667 |
| 1 3 | 2 1 | 24 | | -0.244463 |
| 1 3 | 3 1 | 25 | | -0.293214 |
| 3 1 | 2 4 | 17 | | 0.263406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.093655 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.070085 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | 0.131265 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | -0.098541 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.076717 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.075209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.189973
Printed all double excitations greater than 0.062532
*******************************************************************************
--------------------------
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. 23
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1871392419 5.0923178110
2 0.3019117258 8.2154359689
3 0.3103447276 8.4449096190
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.307220400420917
@@ 3 2 -106.192447916455563
@@ 3 3 -106.184014914726220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2042 %
Double Excitation Contribution (+/-): 0.8741 % / 2.9217 %
||T1||/||T2|| : 5.0344
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 | | 0.938474 |
| 3 1 | 2 4 | 17 | | -0.268784 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.042558 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.039779 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.042865 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.040250 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.076548 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.071822 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.052362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.196168
Printed all double excitations greater than 0.038965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7384 %
Double Excitation Contribution (+/-): 0.7447 % / 2.5168 %
||T1||/||T2|| : 5.4461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | -0.270067 |
| 3 1 | 1 4 | 16 | | 0.244874 |
| 3 1 | 2 4 | 17 | | 0.896454 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.064083 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.055348 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.043574 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.037796 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.037348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196711
Printed all double excitations greater than 0.036120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0590 %
Double Excitation Contribution (+/-): 0.7941 % / 2.1469 %
||T1||/||T2|| : 5.7447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.829199 |
| 1 3 | 2 1 | 24 | | -0.280446 |
| 1 3 | 3 1 | 25 | | -0.299374 |
| 3 1 | 2 4 | 17 | | 0.307174 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.039291 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.034733 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | -0.055915 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | 0.046369 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.040260 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.037772 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.036689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197037
Printed all double excitations greater than 0.034299
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3807112946 10.3596813118
2 0.3822152611 10.4006063213
3 0.4239605375 11.5365530752
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.113648347629990
@@ 4 2 -106.112144381158458
@@ 4 3 -106.070399104799577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2312 %
Double Excitation Contribution : 9.7688 %
||T1||/||T2|| : 3.0392
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 | | 0.648254 |
| 3 2 | 1 1 | 9 | | 0.648254 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066970 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.096339 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.087406 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.096339 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.087406 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.066970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.189980
Printed all double excitations greater than 0.062510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3693 %
Double Excitation Contribution : 9.6307 %
||T1||/||T2|| : 3.0632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.649474 |
| 3 2 | 1 1 | 9 | | 0.649474 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066297 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.096732 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.087760 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.096732 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.087760 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.066297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.190126
Printed all double excitations greater than 0.062067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3156 %
Double Excitation Contribution : 9.6844 %
||T1||/||T2|| : 3.0538
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 | | 0.949571 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.139080 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.123448 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.082763 |
| 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | 0.075327 |
| 4 1 1 1 | 2 11 2 2 | 4 23 | 1556 | 0.062914 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.082763 |
| 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | 0.075327 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | 0.088167 |
| 3 1 2 1 | 1 11 1 2 | 9 23 | 1561 | 0.062914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.190069
Printed all double excitations greater than 0.062240
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3789604388 10.3120381010
2 0.3819360186 10.3930077466
3 0.4252788483 11.5724261380
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.115399203462331
@@ 4 2 -106.112423623648397
@@ 4 3 -106.069080793961120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1049 %
Double Excitation Contribution (+/-): 1.4372 % / 2.4579 %
||T1||/||T2|| : 4.9672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.662673 |
| 3 2 | 1 1 | 9 | | 0.662673 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.043002 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.049037 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.039736 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.044467 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.043002 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.049037 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.039736 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.044467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.196066
Printed all double excitations greater than 0.039472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9669 %
Double Excitation Contribution (+/-): 1.4818 % / 2.5513 %
||T1||/||T2|| : 4.8780
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 | | -0.668508 |
| 3 2 | 1 1 | 9 | | 0.668508 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.043658 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.049756 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.040355 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.045135 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.043658 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.049756 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.040355 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.045135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195925
Printed all double excitations greater than 0.040165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7153 %
Double Excitation Contribution (+/-): 0.7772 % / 2.5075 %
||T1||/||T2|| : 5.4262
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 | | 0.981959 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.069296 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.062407 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.042858 |
| 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | -0.038976 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.042858 |
| 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | -0.038976 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | -0.047108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.196688
Printed all double excitations greater than 0.036248
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 : -106.4943596422793632
Iter. 1: Coupled cluster CCSD energy : -106.4821550332996765
Iter. 2: Coupled cluster CCSD energy : -106.4853232810450123
Iter. 3: Coupled cluster CCSD energy : -106.4868630118592137
Iter. 4: Coupled cluster CCSD energy : -106.4863193298458981
Iter. 5: Coupled cluster CCSD energy : -106.4859082170329287
Iter. 6: Coupled cluster CCSD energy : -106.4858585307568006
Iter. 7: Coupled cluster CCSD energy : -106.4858375259212551
Iter. 8: Coupled cluster CCSD energy : -106.4858585842334833
Iter. 9: Coupled cluster CCSD energy : -106.4858655278152355
Iter. 10: Coupled cluster CCSD energy : -106.4858643999653225
Iter. 11: Coupled cluster CCSD energy : -106.4858654979921084
Iter. 12: Coupled cluster CCSD energy : -106.4858659046887936
Iter. 13: Coupled cluster CCSD energy : -106.4858657443199377
Iter. 14: Coupled cluster CCSD energy : -106.4858656125577170
Iter. 15: Coupled cluster CCSD energy : -106.4858655985795792
Iter. 16: Coupled cluster CCSD energy : -106.4858655900691815
CCSD energy converged to within 0.10D-07 is -106.485865590069
Final 2-norm of the CC vector function: 5.43528964D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.2730201070
Total RSTAR energy: -106.4943596423
Total CCSD energy: -106.4858655901
+--------------------------------------------+
! 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 0.1530495769 4.1646908404
2 0.2445443698 6.6543908036
3 0.3044881171 8.2855431404
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.332816013163097
@@ 1 2 -106.241321220245851
@@ 1 3 -106.181377473018728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4805 %
Double Excitation Contribution : 5.5195 %
||T1||/||T2|| : 4.1373
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 | | 0.834774 |
| 1 1 | 2 4 | 38 | | -0.298309 |
| 1 1 | 3 4 | 39 | | -0.363318 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.060256 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.082478 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.052147 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.052498 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.051781 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.050780 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.049732 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.048763 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.050780 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.049732 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.048763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194402
Printed all double excitations greater than 0.046987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0781 %
Double Excitation Contribution : 4.9219 %
||T1||/||T2|| : 4.3952
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 | | 0.253149 |
| 1 1 | 2 4 | 38 | | 0.894572 |
| 1 1 | 3 4 | 39 | | -0.203897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | -0.072042 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.048356 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.055112 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.057664 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.049177 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.055338 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.052557 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.049177 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.055338 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.052557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195016
Printed all double excitations greater than 0.044371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7426 %
Double Excitation Contribution : 5.2574 %
||T1||/||T2|| : 4.2451
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 | | 0.418019 |
| 1 1 | 3 4 | 39 | | 0.869042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.053994 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.070615 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.061375 |
| 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | -0.055654 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.055175 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.053374 |
| 2 1 2 1 | 4 3 1 4 | 52 39 | 1365 | 0.051696 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.055175 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.053374 |
| 3 1 3 1 | 4 3 1 4 | 57 39 | 1635 | 0.051696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.194672
Printed all double excitations greater than 0.045858
--------------------------
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 0.1385125539 3.7691183216
2 0.2365791150 6.4376451943
3 0.3015044099 8.2043523378
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.347353036186476
@@ 1 2 -106.249286475068473
@@ 1 3 -106.184361180205144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4524 %
Double Excitation Contribution (+/-): 0.4080 % / 1.1396 %
||T1||/||T2|| : 7.9760
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 | | 0.834732 |
| 1 1 | 2 4 | 38 | | -0.360959 |
| 1 1 | 3 4 | 39 | | -0.373975 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.029604 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.025093 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.028032 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.026087 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | (-) 1363 | 0.024921 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.028032 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.026087 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | (-) 1633 | 0.024921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3282 %
Double Excitation Contribution (+/-): 0.4204 % / 1.2514 %
||T1||/||T2|| : 7.6692
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 | | 0.290122 |
| 1 1 | 2 4 | 38 | | 0.885919 |
| 1 1 | 3 4 | 39 | | -0.260222 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.040660 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.032372 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | -0.028524 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.028492 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | (-) 1364 | 0.026383 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.028492 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | (-) 1634 | 0.026383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2053 %
Double Excitation Contribution (+/-): 0.4437 % / 1.3510 %
||T1||/||T2|| : 7.3972
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 | | 0.447178 |
| 1 1 | 3 4 | 39 | | 0.868811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.035720 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.030465 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.029066 |
| 1 1 1 1 | 8 3 4 4 | 44 39 | (-) 985 | -0.026832 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.028318 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.026879 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.028318 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.026879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026793
*******************************************************************************
--------------------------
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 0.2296658370 6.2495253301
2 0.3359222696 9.1409099438
3 0.3416918227 9.2979074686
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.256199753084189
@@ 2 2 -106.149943320430552
@@ 2 3 -106.144173767381730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6765 %
Double Excitation Contribution : 5.3235 %
||T1||/||T2|| : 4.2172
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 | | 0.899478 |
| 2 1 | 2 4 | 17 | | -0.349268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.057262 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.058065 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.053436 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.054644 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.056323 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.052765 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.064726 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.072386 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.059303 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.056521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194604
Printed all double excitations greater than 0.046146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9777 %
Double Excitation Contribution : 5.0223 %
||T1||/||T2|| : 4.3487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.543187 |
| 1 2 | 2 1 | 22 | | 0.231464 |
| 1 2 | 3 1 | 23 | | 0.224001 |
| 2 1 | 1 4 | 16 | | 0.285058 |
| 2 1 | 2 4 | 17 | | 0.676981 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.048522 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.045830 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.049233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194913
Printed all double excitations greater than 0.044821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7368 %
Double Excitation Contribution : 5.2632 %
||T1||/||T2|| : 4.2426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.640910 |
| 1 2 | 2 1 | 22 | | -0.259962 |
| 1 2 | 3 1 | 23 | | -0.252515 |
| 2 1 | 1 4 | 16 | | 0.215811 |
| 2 1 | 2 4 | 17 | | 0.589639 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.048911 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.046702 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.056205 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.046620 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.048815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194666
Printed all double excitations greater than 0.045883
*******************************************************************************
--------------------------
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 0.2268594474 6.1731595844
2 0.3314009440 9.0178784143
3 0.3359654410 9.1420846965
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.259006142685436
@@ 2 2 -106.154464646084350
@@ 2 3 -106.149900149062006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2947 %
Double Excitation Contribution (+/-): 0.3891 % / 1.3162 %
||T1||/||T2|| : 7.5921
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 | | 0.904871 |
| 2 1 | 2 4 | 17 | | -0.379808 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.027326 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.028635 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.026672 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.027647 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.028447 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.026592 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.030834 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.035095 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.030308 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.028508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4094 %
Double Excitation Contribution (+/-): 0.3536 % / 1.2370 %
||T1||/||T2|| : 7.8658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.649413 |
| 1 2 | 2 1 | 22 | | 0.299570 |
| 1 2 | 3 1 | 23 | | 0.274302 |
| 2 1 | 1 4 | 16 | | 0.250994 |
| 2 1 | 2 4 | 17 | | 0.559412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.025445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4314 %
Double Excitation Contribution (+/-): 0.3612 % / 1.2074 %
||T1||/||T2|| : 7.9217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.510466 |
| 1 2 | 2 1 | 22 | | -0.232968 |
| 1 2 | 3 1 | 23 | | -0.203258 |
| 2 1 | 1 4 | 16 | | 0.303819 |
| 2 1 | 2 4 | 17 | | 0.721581 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.025281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025048
*******************************************************************************
--------------------------
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 0.2296658370 6.2495253301
2 0.3359222696 9.1409099438
3 0.3416918227 9.2979074686
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.256199753084189
@@ 3 2 -106.149943320430552
@@ 3 3 -106.144173767381730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6765 %
Double Excitation Contribution : 5.3235 %
||T1||/||T2|| : 4.2172
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 | | 0.899478 |
| 3 1 | 2 4 | 17 | | -0.349268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.054644 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.056323 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.052765 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.057262 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.058065 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.053436 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.064726 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.072386 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.059303 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.056521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194604
Printed all double excitations greater than 0.046146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9777 %
Double Excitation Contribution : 5.0223 %
||T1||/||T2|| : 4.3487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | -0.543187 |
| 1 3 | 2 1 | 24 | | 0.231464 |
| 1 3 | 3 1 | 25 | | 0.224001 |
| 3 1 | 1 4 | 16 | | 0.285058 |
| 3 1 | 2 4 | 17 | | 0.676981 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.048522 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.045830 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.049233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194913
Printed all double excitations greater than 0.044821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7368 %
Double Excitation Contribution : 5.2632 %
||T1||/||T2|| : 4.2426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.640910 |
| 1 3 | 2 1 | 24 | | -0.259962 |
| 1 3 | 3 1 | 25 | | -0.252515 |
| 3 1 | 1 4 | 16 | | 0.215811 |
| 3 1 | 2 4 | 17 | | 0.589639 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.048911 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.046702 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.056205 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.048815 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.046620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194666
Printed all double excitations greater than 0.045883
*******************************************************************************
--------------------------
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 0.2268594474 6.1731595844
2 0.3314009440 9.0178784143
3 0.3359654410 9.1420846965
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.259006142685436
@@ 3 2 -106.154464646084350
@@ 3 3 -106.149900149062006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2947 %
Double Excitation Contribution (+/-): 0.3891 % / 1.3162 %
||T1||/||T2|| : 7.5921
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 | | 0.904871 |
| 3 1 | 2 4 | 17 | | -0.379808 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.027647 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.028447 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.026592 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.027326 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.028635 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.026672 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.030834 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.035095 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.030308 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.028508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4094 %
Double Excitation Contribution (+/-): 0.3536 % / 1.2370 %
||T1||/||T2|| : 7.8658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | -0.649413 |
| 1 3 | 2 1 | 24 | | 0.299570 |
| 1 3 | 3 1 | 25 | | 0.274302 |
| 3 1 | 1 4 | 16 | | 0.250994 |
| 3 1 | 2 4 | 17 | | 0.559412 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.025445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4314 %
Double Excitation Contribution (+/-): 0.3612 % / 1.2074 %
||T1||/||T2|| : 7.9217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.510466 |
| 1 3 | 2 1 | 24 | | -0.232968 |
| 1 3 | 3 1 | 25 | | -0.203258 |
| 3 1 | 1 4 | 16 | | 0.303819 |
| 3 1 | 2 4 | 17 | | 0.721581 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.025281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025048
*******************************************************************************
--------------------------
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 0.4192468138 11.4082861288
2 0.4209526103 11.4547032118
3 0.4552068521 12.3868085481
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.066618776279341
@@ 4 2 -106.064912979813940
@@ 4 3 -106.030658737946140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2831 %
Double Excitation Contribution : 4.7169 %
||T1||/||T2|| : 4.4945
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 | | 0.643015 |
| 2 3 | 2 1 | 15 | | -0.233620 |
| 3 2 | 1 1 | 9 | | 0.643015 |
| 3 2 | 2 1 | 10 | | -0.233620 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.049163 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.048312 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.049163 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.048312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195226
Printed all double excitations greater than 0.043437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4767 %
Double Excitation Contribution : 4.5233 %
||T1||/||T2|| : 4.5943
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 | | -0.644586 |
| 2 3 | 2 1 | 15 | | 0.232715 |
| 3 2 | 1 1 | 9 | | 0.644586 |
| 3 2 | 2 1 | 10 | | -0.232715 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.048012 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.047861 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.048012 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.047861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195424
Printed all double excitations greater than 0.042536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6808 %
Double Excitation Contribution : 5.3192 %
||T1||/||T2|| : 4.2190
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 | | 0.971578 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.065768 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.071579 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.061293 |
| 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | 0.061542 |
| 4 1 1 1 | 2 11 2 2 | 4 23 | 1556 | 0.059579 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.061293 |
| 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | 0.061542 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | 0.062243 |
| 3 1 2 1 | 1 11 1 2 | 9 23 | 1561 | 0.059579 |
| 2 1 3 1 | 1 10 1 2 | 14 22 | 1548 | -0.060041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.194608
Printed all double excitations greater than 0.046127
*******************************************************************************
--------------------------
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 0.4151523371 11.2968697516
2 0.4202998150 11.4369397487
3 0.4561053816 12.4112587783
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.070713252930133
@@ 4 2 -106.065565775093333
@@ 4 3 -106.029760208492135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4541 %
Double Excitation Contribution (+/-): 0.4278 % / 1.1181 %
||T1||/||T2|| : 7.9804
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 | | 0.640152 |
| 2 3 | 2 1 | 15 | | -0.264126 |
| 3 2 | 1 1 | 9 | | 0.640152 |
| 3 2 | 2 1 | 10 | | -0.264126 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 360 | 0.007835 |
| 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 657 | -0.007835 |
| 1 2 3 1 | 8 1 1 3 | 30 11 | (-) 370 | 0.007441 |
| 1 2 3 1 | 12 1 1 3 | 34 11 | (-) 374 | -0.007628 |
| 3 1 1 2 | 1 2 3 1 | 11 22 | (-) 725 | 0.007628 |
| 3 1 1 2 | 1 12 3 1 | 11 32 | (-) 1065 | 0.007441 |
| 4 1 1 1 | 2 4 3 3 | 6 28 | (+) 1648 | -0.006436 |
| 4 1 1 1 | 2 4 3 3 | 6 28 | (-) 1648 | 0.008167 |
| 4 1 1 1 | 2 4 4 3 | 8 28 | (+) 1650 | 0.006967 |
| 4 1 1 1 | 2 4 4 3 | 8 28 | (-) 1650 | -0.009587 |
| 4 1 1 1 | 2 5 1 3 | 2 29 | (+) 1662 | 0.009499 |
| 4 1 1 1 | 2 5 1 3 | 2 29 | (-) 1662 | -0.010946 |
| 4 1 1 1 | 2 5 2 3 | 4 29 | (+) 1664 | -0.011610 |
| 4 1 1 1 | 2 5 2 3 | 4 29 | (-) 1664 | 0.013364 |
| 4 1 1 1 | 1 8 1 3 | 1 32 | (+) 1715 | -0.006392 |
| 4 1 1 1 | 1 8 1 3 | 1 32 | (-) 1715 | 0.008239 |
| 4 1 1 1 | 2 8 1 3 | 2 32 | (+) 1716 | 0.005880 |
| 4 1 1 1 | 2 8 1 3 | 2 32 | (-) 1716 | -0.007171 |
| 4 1 1 1 | 2 8 2 3 | 4 32 | (+) 1718 | -0.005828 |
| 4 1 1 1 | 2 8 2 3 | 4 32 | (-) 1718 | 0.006759 |
| 4 1 1 1 | 1 9 1 3 | 1 33 | (-) 1733 | 0.007708 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | (-) 1734 | 0.006587 |
| 4 1 1 1 | 1 9 2 3 | 3 33 | (+) 1735 | -0.005150 |
| 4 1 1 1 | 1 9 2 3 | 3 33 | (-) 1735 | 0.005658 |
| 4 1 1 1 | 2 8 4 4 | 8 44 | (+) 1938 | -0.006436 |
| 4 1 1 1 | 2 8 4 4 | 8 44 | (-) 1938 | 0.008167 |
| 4 1 1 1 | 1 9 1 4 | 1 45 | (+) 1949 | -0.006150 |
| 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | 0.007090 |
| 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | 0.015164 |
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.016933 |
| 4 1 1 1 | 2 9 2 4 | 4 45 | (+) 1952 | 0.009499 |
| 4 1 1 1 | 2 9 2 4 | 4 45 | (-) 1952 | -0.010946 |
| 4 1 1 1 | 2 9 3 4 | 6 45 | (+) 1954 | -0.011610 |
| 4 1 1 1 | 2 9 3 4 | 6 45 | (-) 1954 | 0.013364 |
| 4 1 1 1 | 1 10 1 4 | 1 46 | (-) 1967 | -0.020227 |
| 4 1 1 1 | 1 12 2 4 | 3 48 | (+) 2005 | -0.006392 |
| 4 1 1 1 | 1 12 2 4 | 3 48 | (-) 2005 | 0.008239 |
| 4 1 1 1 | 2 12 2 4 | 4 48 | (+) 2006 | 0.005880 |
| 4 1 1 1 | 2 12 2 4 | 4 48 | (-) 2006 | -0.007171 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | (+) 2008 | -0.005828 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | (-) 2008 | 0.006759 |
| 3 1 2 1 | 3 4 1 3 | 11 28 | (+) 1653 | 0.005725 |
| 3 1 2 1 | 3 4 1 3 | 11 28 | (-) 1653 | -0.006796 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | 0.009788 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.023715 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.023703 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | (-) 1672 | -0.020227 |
| 3 1 2 1 | 2 8 1 4 | 10 44 | (+) 1940 | 0.006967 |
| 3 1 2 1 | 2 8 1 4 | 10 44 | (-) 1940 | -0.009587 |
| 3 1 2 1 | 5 8 1 4 | 13 44 | (+) 1943 | 0.005725 |
| 3 1 2 1 | 5 8 1 4 | 13 44 | (-) 1943 | -0.006796 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | (-) 1959 | 0.007669 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | (-) 1960 | -0.019130 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.018954 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.015996 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.019029 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.017623 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.020757 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | (+) 1659 | -0.006150 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | 0.007090 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | 0.015164 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.016933 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | (-) 1674 | 0.007669 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.013729 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | (-) 1675 | -0.019130 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (+) 1676 | 0.015067 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.018954 |
| 2 1 3 1 | 4 5 1 3 | 17 29 | (+) 1677 | 0.013397 |
| 2 1 3 1 | 4 5 1 3 | 17 29 | (-) 1677 | -0.015916 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.009464 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.008685 |
| 2 1 3 1 | 3 8 1 3 | 16 32 | (-) 1730 | 0.007449 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.015996 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.019029 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.017623 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.020757 |
| 2 1 3 1 | 1 9 1 4 | 14 45 | (-) 1962 | -0.015916 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | 0.009788 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.023715 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.023703 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.013729 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | (-) 2018 | 0.007708 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | (-) 2019 | 0.006587 |
| 2 1 3 1 | 5 12 1 4 | 18 48 | (-) 2020 | 0.005658 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.009464 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.008685 |
| 4 2 1 2 | 1 1 3 1 | 5 49 | (-) 2025 | 0.007449 |
| 4 2 1 2 | 1 4 1 1 | 1 52 | (+) 2075 | -0.015067 |
| 4 3 1 3 | 1 2 3 1 | 5 55 | (+) 2133 | -0.013397 |
| 4 3 1 3 | 2 2 3 1 | 6 55 | (+) 2134 | 0.005150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.004973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3858 %
Double Excitation Contribution (+/-): 0.4405 % / 1.1738 %
||T1||/||T2|| : 7.8070
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 | | -0.652489 |
| 2 3 | 2 1 | 15 | | 0.240329 |
| 3 2 | 1 1 | 9 | | 0.652489 |
| 3 2 | 2 1 | 10 | | -0.240329 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 360 | 0.008019 |
| 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 657 | 0.008019 |
| 1 2 3 1 | 8 1 1 3 | 30 11 | (-) 370 | 0.007625 |
| 1 2 3 1 | 12 1 1 3 | 34 11 | (-) 374 | -0.007625 |
| 3 1 1 2 | 1 2 3 1 | 11 22 | (-) 725 | -0.007625 |
| 3 1 1 2 | 1 12 3 1 | 11 32 | (-) 1065 | -0.007625 |
| 4 1 1 1 | 2 4 3 3 | 6 28 | (+) 1648 | -0.006566 |
| 4 1 1 1 | 2 4 3 3 | 6 28 | (-) 1648 | 0.008368 |
| 4 1 1 1 | 2 4 4 3 | 8 28 | (+) 1650 | 0.007110 |
| 4 1 1 1 | 2 4 4 3 | 8 28 | (-) 1650 | -0.009774 |
| 4 1 1 1 | 2 5 1 3 | 2 29 | (+) 1662 | 0.009634 |
| 4 1 1 1 | 2 5 1 3 | 2 29 | (-) 1662 | -0.011120 |
| 4 1 1 1 | 2 5 2 3 | 4 29 | (+) 1664 | -0.011821 |
| 4 1 1 1 | 2 5 2 3 | 4 29 | (-) 1664 | 0.013612 |
| 4 1 1 1 | 1 8 1 3 | 1 32 | (+) 1715 | -0.005632 |
| 4 1 1 1 | 1 8 1 3 | 1 32 | (-) 1715 | 0.007335 |
| 4 1 1 1 | 2 8 1 3 | 2 32 | (+) 1716 | 0.005113 |
| 4 1 1 1 | 2 8 1 3 | 2 32 | (-) 1716 | -0.006286 |
| 4 1 1 1 | 2 8 2 3 | 4 32 | (+) 1718 | -0.005242 |
| 4 1 1 1 | 2 8 2 3 | 4 32 | (-) 1718 | 0.006153 |
| 4 1 1 1 | 1 9 1 3 | 1 33 | (-) 1733 | 0.007442 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | (-) 1734 | 0.006021 |
| 4 1 1 1 | 2 8 4 4 | 8 44 | (+) 1938 | 0.006566 |
| 4 1 1 1 | 2 8 4 4 | 8 44 | (-) 1938 | -0.008368 |
| 4 1 1 1 | 1 9 1 4 | 1 45 | (+) 1949 | 0.006224 |
| 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | -0.007143 |
| 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | -0.015422 |
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.017262 |
| 4 1 1 1 | 2 9 2 4 | 4 45 | (+) 1952 | -0.009634 |
| 4 1 1 1 | 2 9 2 4 | 4 45 | (-) 1952 | 0.011120 |
| 4 1 1 1 | 2 9 3 4 | 6 45 | (+) 1954 | 0.011821 |
| 4 1 1 1 | 2 9 3 4 | 6 45 | (-) 1954 | -0.013612 |
| 4 1 1 1 | 1 10 1 4 | 1 46 | (-) 1967 | 0.020675 |
| 4 1 1 1 | 1 12 2 4 | 3 48 | (+) 2005 | 0.005632 |
| 4 1 1 1 | 1 12 2 4 | 3 48 | (-) 2005 | -0.007335 |
| 4 1 1 1 | 2 12 2 4 | 4 48 | (+) 2006 | -0.005113 |
| 4 1 1 1 | 2 12 2 4 | 4 48 | (-) 2006 | 0.006286 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | (+) 2008 | 0.005242 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | (-) 2008 | -0.006153 |
| 3 1 2 1 | 3 4 1 3 | 11 28 | (+) 1653 | 0.005840 |
| 3 1 2 1 | 3 4 1 3 | 11 28 | (-) 1653 | -0.006922 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | 0.011632 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.024819 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.024448 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | (-) 1672 | -0.020675 |
| 3 1 2 1 | 5 8 1 3 | 13 32 | (-) 1727 | -0.005782 |
| 3 1 2 1 | 2 8 1 4 | 10 44 | (+) 1940 | -0.007110 |
| 3 1 2 1 | 2 8 1 4 | 10 44 | (-) 1940 | 0.009774 |
| 3 1 2 1 | 5 8 1 4 | 13 44 | (+) 1943 | -0.005840 |
| 3 1 2 1 | 5 8 1 4 | 13 44 | (-) 1943 | 0.006922 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | (-) 1959 | -0.007992 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | (-) 1960 | 0.019639 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.019401 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.016229 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.019274 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.017910 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.021072 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | (+) 1659 | -0.006224 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | 0.007143 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | 0.015422 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.017262 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | (-) 1674 | 0.007992 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.014531 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | (-) 1675 | -0.019639 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (+) 1676 | 0.015874 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.019401 |
| 2 1 3 1 | 4 5 1 3 | 17 29 | (+) 1677 | 0.013935 |
| 2 1 3 1 | 4 5 1 3 | 17 29 | (-) 1677 | -0.016096 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.010111 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.008552 |
| 2 1 3 1 | 3 8 1 3 | 16 32 | (-) 1730 | 0.006879 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.016229 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.019274 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.017910 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.021072 |
| 2 1 3 1 | 1 9 1 4 | 14 45 | (-) 1962 | 0.016096 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | -0.011632 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.024819 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.024448 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | 0.014531 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | (-) 2018 | -0.007442 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | (-) 2019 | -0.006021 |
| 4 2 1 2 | 2 1 1 1 | 2 49 | (-) 2022 | 0.005782 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | -0.010111 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.008552 |
| 4 2 1 2 | 1 1 3 1 | 5 49 | (-) 2025 | -0.006879 |
| 4 2 1 2 | 1 4 1 1 | 1 52 | (+) 2075 | 0.015874 |
| 4 3 1 3 | 1 2 3 1 | 5 55 | (+) 2133 | 0.013935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.005082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2577 %
Double Excitation Contribution (+/-): 0.3917 % / 1.3506 %
||T1||/||T2|| : 7.5098
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 | | 0.989444 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.032935 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.036085 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.031853 |
| 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | -0.031813 |
| 4 1 1 1 | 2 11 2 2 | 4 23 | (-) 1556 | -0.030506 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.031853 |
| 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | -0.031813 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | -0.031545 |
| 3 1 2 1 | 1 11 1 2 | 9 23 | (-) 1561 | -0.030506 |
| 2 1 3 1 | 1 10 1 2 | 14 22 | (-) 1548 | 0.030206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026399
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 : -106.4858655900691815
Iter. 1: Coupled cluster CC3 energy : -106.4918054893822585
Iter. 2: Coupled cluster CC3 energy : -106.4908411348748700
Iter. 3: Coupled cluster CC3 energy : -106.4910735420816934
Iter. 4: Coupled cluster CC3 energy : -106.4911894885924966
Iter. 5: Coupled cluster CC3 energy : -106.4912385615696877
Iter. 6: Coupled cluster CC3 energy : -106.4912451797208064
Iter. 7: Coupled cluster CC3 energy : -106.4912441766376077
Iter. 8: Coupled cluster CC3 energy : -106.4912458331029086
Iter. 9: Coupled cluster CC3 energy : -106.4912455398799125
Iter. 10: Coupled cluster CC3 energy : -106.4912457441743214
Iter. 11: Coupled cluster CC3 energy : -106.4912457209647272
Iter. 12: Coupled cluster CC3 energy : -106.4912456909012377
Iter. 13: Coupled cluster CC3 energy : -106.4912456908953686
CC3 energy converged to within 0.10D-07 is -106.491245690895
Final 2-norm of the CC vector function: 3.38352066D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.2730201070
Total RSTAR energy: -106.4858655901
Total CC3 energy: -106.4912456909
+--------------------------------------------+
! 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= 0.304488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1461697405 3.9774809691
2 0.2405562645 6.5458689369
3 0.2990010524 8.1362325170
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.345075950378202
@@ 1 2 -106.250689426414638
@@ 1 3 -106.192244638460735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0854 %
Double Excitation Contribution : 12.9146 %
||T1||/||T2|| : 2.5968
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 | | 0.807819 |
| 1 1 | 2 4 | 38 | | -0.268296 |
| 1 1 | 3 4 | 39 | | -0.353352 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.130671 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.161424 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.107910 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.074299 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.086319 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.073284 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.086319 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.073284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.186639
Printed all double excitations greater than 0.071874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7058 %
Double Excitation Contribution : 10.2942 %
||T1||/||T2|| : 2.9520
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 | | 0.224909 |
| 1 1 | 2 4 | 38 | | 0.875375 |
| 1 1 | 3 4 | 39 | | -0.194753 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.089186 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | -0.134373 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.068610 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.078269 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.081486 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.079840 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.081486 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.079840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.189426
Printed all double excitations greater than 0.064169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5641 %
Double Excitation Contribution : 11.4359 %
||T1||/||T2|| : 2.7829
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 | | 0.400024 |
| 1 1 | 3 4 | 39 | | 0.841970 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.067728 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.106237 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.131877 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.090044 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.089035 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.076223 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.089035 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.076223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.188217
Printed all double excitations greater than 0.067634
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= 0.299001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146223 3.978921
2 0.240590 6.546786
3 0.299041 8.137314
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.192204911625808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1291 %
Double Excitation Contribution : 12.8709 %
||T1||/||T2|| : 2.6018
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 | | 0.807991 |
| 1 1 | 2 4 | 38 | | -0.268462 |
| 1 1 | 3 4 | 39 | | -0.353427 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.130298 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.161035 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.107648 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.074227 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.086159 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.073192 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.086159 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.073192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.186686
Printed all double excitations greater than 0.071752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7341 %
Double Excitation Contribution : 10.2659 %
||T1||/||T2|| : 2.9565
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 | | 0.225037 |
| 1 1 | 2 4 | 38 | | 0.875490 |
| 1 1 | 3 4 | 39 | | -0.194811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.088932 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | -0.134087 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.068549 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.078187 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.081348 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.079750 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.081348 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.079750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.189456
Printed all double excitations greater than 0.064081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5960 %
Double Excitation Contribution : 11.4040 %
||T1||/||T2|| : 2.7873
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 | | 0.400149 |
| 1 1 | 3 4 | 39 | | 0.842096 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.106004 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.131612 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.089942 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.088901 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.076147 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.088901 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.076147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.188251
Printed all double excitations greater than 0.067540
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= 0.240590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146760 3.993538
2 0.240940 6.556308
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= 0.240940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146756 3.993440
2 0.240939 6.556279
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 -106.250306868723328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5663 %
Double Excitation Contribution : 12.4337 %
||T1||/||T2|| : 2.6538
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 | | 0.809682 |
| 1 1 | 2 4 | 38 | | -0.270111 |
| 1 1 | 3 4 | 39 | | -0.354120 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.126464 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.157030 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.104869 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.073639 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.084537 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.072303 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.084537 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.072303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.187154
Printed all double excitations greater than 0.070523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0185 %
Double Excitation Contribution : 9.9815 %
||T1||/||T2|| : 3.0031
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 | | 0.226323 |
| 1 1 | 2 4 | 38 | | 0.876581 |
| 1 1 | 3 4 | 39 | | -0.195378 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.086286 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | -0.131116 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.068021 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.077386 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.079960 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.078888 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.079960 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.078888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.189756
Printed all double excitations greater than 0.063187
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147502 4.013722
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147498 4.013613
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.343748134350577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1654 %
Double Excitation Contribution : 11.8346 %
||T1||/||T2|| : 2.7294
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 | | 0.811905 |
| 1 1 | 2 4 | 38 | | -0.272292 |
| 1 1 | 3 4 | 39 | | -0.355294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.121158 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.151394 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.101037 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.072703 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.082223 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.071001 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.082223 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.071001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.187793
Printed all double excitations greater than 0.068803
--------------------------
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= 0.301504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1401755772 3.8143714877
2 0.2357728004 6.4157042579
3 0.2973634874 8.0916721062
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.351070113707408
@@ 1 2 -106.255472890497188
@@ 1 3 -106.193882203476790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9464 %
Double Excitation Contribution (+/-): 0.8460 % / 2.2076 %
||T1||/||T2|| : 5.6345
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 | | 0.836890 |
| 1 1 | 2 4 | 38 | | -0.337823 |
| 1 1 | 3 4 | 39 | | -0.372314 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.040512 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.049033 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.036830 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.045406 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.037765 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.036830 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.045406 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.037765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2310 %
Double Excitation Contribution (+/-): 0.9060 % / 2.8630 %
||T1||/||T2|| : 5.0529
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 | | 0.261814 |
| 1 1 | 2 4 | 38 | | 0.892711 |
| 1 1 | 3 4 | 39 | | -0.225557 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.088886 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.040241 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.053011 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.041628 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.041072 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.041628 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.041072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196195
Printed all double excitations greater than 0.038828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8256 %
Double Excitation Contribution (+/-): 1.0107 % / 3.1636 %
||T1||/||T2|| : 4.7912
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 | | 0.427829 |
| 1 1 | 3 4 | 39 | | 0.867712 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.045444 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.078623 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.059607 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.044781 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.046415 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.046415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195781
Printed all double excitations greater than 0.040863
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= 0.297363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140187 3.814695
2 0.235801 6.416476
3 0.297401 8.092703
Converged root to diff. -0.000038 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.193844309490999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9518 %
Double Excitation Contribution (+/-): 0.8444 % / 2.2038 %
||T1||/||T2|| : 5.6397
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 | | 0.836874 |
| 1 1 | 2 4 | 38 | | -0.337921 |
| 1 1 | 3 4 | 39 | | -0.372327 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.040428 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.048972 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.036783 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.045355 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.037735 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.036783 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.045355 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.037735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196928
Printed all double excitations greater than 0.034918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2394 %
Double Excitation Contribution (+/-): 0.9042 % / 2.8565 %
||T1||/||T2|| : 5.0588
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 | | 0.261946 |
| 1 1 | 2 4 | 38 | | 0.892686 |
| 1 1 | 3 4 | 39 | | -0.225713 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.088717 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.040185 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.052946 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.041579 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.041039 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.041579 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.041039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196203
Printed all double excitations greater than 0.038785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8350 %
Double Excitation Contribution (+/-): 1.0086 % / 3.1564 %
||T1||/||T2|| : 4.7968
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 | | 0.427928 |
| 1 1 | 3 4 | 39 | | 0.867708 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.045372 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.078485 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.059512 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.044726 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.046361 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.046361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195791
Printed all double excitations greater than 0.040817
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= 0.235801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140275 3.817086
2 0.236026 6.422598
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= 0.236026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140278 3.817149
2 0.236028 6.422655
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.255217466699932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0300 %
Double Excitation Contribution (+/-): 0.8209 % / 2.1491 %
||T1||/||T2|| : 5.7158
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 | | 0.836817 |
| 1 1 | 2 4 | 38 | | -0.339023 |
| 1 1 | 3 4 | 39 | | -0.372410 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.039229 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.048170 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.036043 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.044602 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.037283 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.036043 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.044602 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.037283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197008
Printed all double excitations greater than 0.034467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3637 %
Double Excitation Contribution (+/-): 0.8774 % / 2.7590 %
||T1||/||T2|| : 5.1478
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 | | 0.263529 |
| 1 1 | 2 4 | 38 | | 0.892456 |
| 1 1 | 3 4 | 39 | | -0.227352 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.085995 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.039020 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.052132 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.040841 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.040579 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.040841 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.040579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196330
Printed all double excitations greater than 0.038138
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140417 3.820943
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140418 3.820976
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.350827397948095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1366 %
Double Excitation Contribution (+/-): 0.7889 % / 2.0745 %
||T1||/||T2|| : 5.8244
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 | | 0.836667 |
| 1 1 | 2 4 | 38 | | -0.340455 |
| 1 1 | 3 4 | 39 | | -0.372760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.037591 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.047040 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.035029 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.043558 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.036654 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.035029 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.043558 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.036654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197116
Printed all double excitations greater than 0.033843
*******************************************************************************
--------------------------
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= 0.341692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2259943185 6.1496182287
2 0.3344231696 9.1001173558
3 0.3396937018 9.2435358321
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.265251372441270
@@ 2 2 -106.156822521327257
@@ 2 3 -106.151551989144224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1591 %
Double Excitation Contribution : 11.8409 %
||T1||/||T2|| : 2.7286
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 | | 0.871856 |
| 2 1 | 2 4 | 17 | | -0.329494 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.093310 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.083431 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.091046 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.081769 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.139659 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.138341 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.091203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.187786
Printed all double excitations greater than 0.068821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6414 %
Double Excitation Contribution : 10.3586 %
||T1||/||T2|| : 2.9417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.448819 |
| 2 1 | 1 4 | 16 | | 0.280640 |
| 2 1 | 2 4 | 17 | | 0.734029 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.098858 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.096661 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.072573 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.080281 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.071310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9246
Printed all single excitations greater than 0.189358
Printed all double excitations greater than 0.064369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4878 %
Double Excitation Contribution : 10.5122 %
||T1||/||T2|| : 2.9177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.696929 |
| 1 2 | 2 1 | 22 | | -0.268760 |
| 1 2 | 3 1 | 23 | | -0.275193 |
| 2 1 | 2 4 | 17 | | 0.473733 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.073386 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.066628 |
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | 0.104986 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | -0.093215 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.083102 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.068563 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.069529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.189196
Printed all double excitations greater than 0.064845
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= 0.339694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226012 6.150103
2 0.334434 9.100425
3 0.339705 9.243853
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.151540334441492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1716 %
Double Excitation Contribution : 11.8284 %
||T1||/||T2|| : 2.7302
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 | | 0.871908 |
| 2 1 | 2 4 | 17 | | -0.329545 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.093260 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.083397 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.090996 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.081734 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.139534 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.138236 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.091151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.187800
Printed all double excitations greater than 0.068785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6508 %
Double Excitation Contribution : 10.3492 %
||T1||/||T2|| : 2.9432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.448993 |
| 2 1 | 1 4 | 16 | | 0.280672 |
| 2 1 | 2 4 | 17 | | 0.733943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.098776 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.096591 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.072531 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.080238 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.071268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9246
Printed all single excitations greater than 0.189368
Printed all double excitations greater than 0.064340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4971 %
Double Excitation Contribution : 10.5029 %
||T1||/||T2|| : 2.9191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.696876 |
| 1 2 | 2 1 | 22 | | -0.268722 |
| 1 2 | 3 1 | 23 | | -0.275162 |
| 2 1 | 2 4 | 17 | | 0.473917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.073367 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.066616 |
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | 0.104888 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | -0.093136 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.083056 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.068534 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.069486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.189206
Printed all double excitations greater than 0.064816
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= 0.334434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226041 6.150894
2 0.334451 9.100880
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.156794492256083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2066 %
Double Excitation Contribution : 11.7934 %
||T1||/||T2|| : 2.7348
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 | | 0.872068 |
| 2 1 | 2 4 | 17 | | -0.329638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.093110 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.083312 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.090841 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.081649 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.139144 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.137921 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.091051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.187837
Printed all double excitations greater than 0.068683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6767 %
Double Excitation Contribution : 10.3233 %
||T1||/||T2|| : 2.9473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.449058 |
| 2 1 | 1 4 | 16 | | 0.280817 |
| 2 1 | 2 4 | 17 | | 0.734005 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.098558 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.096414 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.072468 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.080148 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.071179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.189396
Printed all double excitations greater than 0.064260
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226680 6.168289
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226677 6.168182
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.264569157197343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8410 %
Double Excitation Contribution : 11.1590 %
||T1||/||T2|| : 2.8216
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 | | 0.874807 |
| 2 1 | 2 4 | 17 | | -0.331588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.090404 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.081719 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.088054 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.080024 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.132121 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.132186 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.089103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.188511
Printed all double excitations greater than 0.066810
*******************************************************************************
--------------------------
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= 0.335965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2243276315 6.1042653684
2 0.3303981119 8.9905899654
3 0.3363233129 9.1518228849
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.266918059440670
@@ 2 2 -106.160847578985226
@@ 2 3 -106.154922378040794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0558 %
Double Excitation Contribution (+/-): 0.8399 % / 3.1043 %
||T1||/||T2|| : 4.9349
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 | | 0.900351 |
| 2 1 | 2 4 | 17 | | -0.363523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046308 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.042198 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.042023 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046775 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.042071 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.070855 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.070468 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.047338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196016
Printed all double excitations greater than 0.039720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4106 %
Double Excitation Contribution (+/-): 0.8022 % / 2.7872 %
||T1||/||T2|| : 5.1826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.491185 |
| 1 2 | 2 1 | 22 | | 0.213713 |
| 1 2 | 3 1 | 23 | | 0.209890 |
| 2 1 | 1 4 | 16 | | 0.301280 |
| 2 1 | 2 4 | 17 | | 0.724899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.052383 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.049741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.037891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7129 %
Double Excitation Contribution (+/-): 0.7762 % / 2.5109 %
||T1||/||T2|| : 5.4242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.670985 |
| 1 2 | 2 1 | 22 | | -0.285621 |
| 1 2 | 3 1 | 23 | | -0.268517 |
| 2 1 | 1 4 | 16 | | 0.206002 |
| 2 1 | 2 4 | 17 | | 0.551309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | -0.046397 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | 0.041432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196685
Printed all double excitations greater than 0.036261
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= 0.336323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224331 6.104357
2 0.330401 8.990668
3 0.336326 9.151903
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.154919437075719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0558 %
Double Excitation Contribution (+/-): 0.8399 % / 3.1043 %
||T1||/||T2|| : 4.9349
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 | | 0.900349 |
| 2 1 | 2 4 | 17 | | -0.363528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046308 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.042198 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.042023 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046775 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.042071 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.070854 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.070468 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.047338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196016
Printed all double excitations greater than 0.039720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4106 %
Double Excitation Contribution (+/-): 0.8022 % / 2.7872 %
||T1||/||T2|| : 5.1826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.491193 |
| 1 2 | 2 1 | 22 | | 0.213717 |
| 1 2 | 3 1 | 23 | | 0.209893 |
| 2 1 | 1 4 | 16 | | 0.301283 |
| 2 1 | 2 4 | 17 | | 0.724890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.052383 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.049741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.037891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7129 %
Double Excitation Contribution (+/-): 0.7762 % / 2.5109 %
||T1||/||T2|| : 5.4242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.670978 |
| 1 2 | 2 1 | 22 | | -0.285618 |
| 1 2 | 3 1 | 23 | | -0.268514 |
| 2 1 | 1 4 | 16 | | 0.206009 |
| 2 1 | 2 4 | 17 | | 0.551318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | -0.046397 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | 0.041431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196685
Printed all double excitations greater than 0.036261
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= 0.330401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224359 6.105109
2 0.330432 8.991507
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.160813878027284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0689 %
Double Excitation Contribution (+/-): 0.8375 % / 3.0937 %
||T1||/||T2|| : 4.9435
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 | | 0.900398 |
| 2 1 | 2 4 | 17 | | -0.363581 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046223 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.042148 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041934 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046690 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.042019 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.070634 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.070288 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.047273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196029
Printed all double excitations greater than 0.039654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4206 %
Double Excitation Contribution (+/-): 0.8000 % / 2.7794 %
||T1||/||T2|| : 5.1902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.491232 |
| 1 2 | 2 1 | 22 | | 0.213705 |
| 1 2 | 3 1 | 23 | | 0.209897 |
| 2 1 | 1 4 | 16 | | 0.301395 |
| 2 1 | 2 4 | 17 | | 0.724892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.052284 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.049657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196388
Printed all double excitations greater than 0.037839
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224894 6.119688
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224899 6.119816
Converged root to diff. -0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.266346586458866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2947 %
Double Excitation Contribution (+/-): 0.7955 % / 2.9099 %
||T1||/||T2|| : 5.0978
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 | | 0.900885 |
| 2 1 | 2 4 | 17 | | -0.365170 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044740 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.041246 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.040363 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.045201 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.041113 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.066727 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.067085 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.046210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038499
*******************************************************************************
--------------------------
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= 0.341692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2259943185 6.1496182287
2 0.3344231696 9.1001173558
3 0.3396937018 9.2435358321
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.265251372441270
@@ 3 2 -106.156822521327257
@@ 3 3 -106.151551989144224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1591 %
Double Excitation Contribution : 11.8409 %
||T1||/||T2|| : 2.7286
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 | | 0.871856 |
| 3 1 | 2 4 | 17 | | -0.329494 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.091046 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.081769 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.093310 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.083431 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.139659 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.138341 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.091203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.187786
Printed all double excitations greater than 0.068821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6414 %
Double Excitation Contribution : 10.3586 %
||T1||/||T2|| : 2.9417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | -0.448819 |
| 3 1 | 1 4 | 16 | | 0.280640 |
| 3 1 | 2 4 | 17 | | 0.734029 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.098858 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.096661 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.072573 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.071310 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.080281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9246
Printed all single excitations greater than 0.189358
Printed all double excitations greater than 0.064369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4878 %
Double Excitation Contribution : 10.5122 %
||T1||/||T2|| : 2.9177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.696929 |
| 1 3 | 2 1 | 24 | | -0.268760 |
| 1 3 | 3 1 | 25 | | -0.275193 |
| 3 1 | 2 4 | 17 | | 0.473733 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.073386 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.066628 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.083102 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.068563 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | 0.104986 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | -0.093215 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.069529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.189196
Printed all double excitations greater than 0.064845
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= 0.339694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226012 6.150103
2 0.334434 9.100425
3 0.339705 9.243853
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.151540334441492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1716 %
Double Excitation Contribution : 11.8284 %
||T1||/||T2|| : 2.7302
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 | | 0.871908 |
| 3 1 | 2 4 | 17 | | -0.329545 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.090996 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.081734 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.093260 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.083397 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.139534 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.138236 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.091151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.187800
Printed all double excitations greater than 0.068785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6508 %
Double Excitation Contribution : 10.3492 %
||T1||/||T2|| : 2.9432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | -0.448993 |
| 3 1 | 1 4 | 16 | | 0.280672 |
| 3 1 | 2 4 | 17 | | 0.733943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.098776 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.096591 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.072531 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.071268 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.080238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9246
Printed all single excitations greater than 0.189368
Printed all double excitations greater than 0.064340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4971 %
Double Excitation Contribution : 10.5029 %
||T1||/||T2|| : 2.9191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.696876 |
| 1 3 | 2 1 | 24 | | -0.268722 |
| 1 3 | 3 1 | 25 | | -0.275162 |
| 3 1 | 2 4 | 17 | | 0.473917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.073367 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.066616 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.083056 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.068534 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | 0.104888 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | -0.093136 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.069486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.189206
Printed all double excitations greater than 0.064816
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= 0.334434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226041 6.150894
2 0.334451 9.100880
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.156794492256083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2066 %
Double Excitation Contribution : 11.7934 %
||T1||/||T2|| : 2.7348
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 | | 0.872068 |
| 3 1 | 2 4 | 17 | | -0.329638 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.090841 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.081649 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.093110 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.083312 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.139144 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.137921 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.091051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.187837
Printed all double excitations greater than 0.068683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6767 %
Double Excitation Contribution : 10.3233 %
||T1||/||T2|| : 2.9473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | -0.449058 |
| 3 1 | 1 4 | 16 | | 0.280817 |
| 3 1 | 2 4 | 17 | | 0.734005 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.098558 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.096414 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.072468 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.071179 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.080148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.189396
Printed all double excitations greater than 0.064260
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226680 6.168289
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226677 6.168182
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.264569157197343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8410 %
Double Excitation Contribution : 11.1590 %
||T1||/||T2|| : 2.8216
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 | | 0.874807 |
| 3 1 | 2 4 | 17 | | -0.331588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.088054 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.080024 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.090404 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.081719 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.132121 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.132186 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.089103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.188511
Printed all double excitations greater than 0.066810
*******************************************************************************
--------------------------
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= 0.335965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2243276315 6.1042653684
2 0.3303981119 8.9905899654
3 0.3363233129 9.1518228849
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.266918059440670
@@ 3 2 -106.160847578985226
@@ 3 3 -106.154922378040794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0558 %
Double Excitation Contribution (+/-): 0.8399 % / 3.1043 %
||T1||/||T2|| : 4.9349
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 | | 0.900351 |
| 3 1 | 2 4 | 17 | | -0.363523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046775 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.042071 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046308 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.042198 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.070855 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.070468 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.047338 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.042023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196016
Printed all double excitations greater than 0.039720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4106 %
Double Excitation Contribution (+/-): 0.8022 % / 2.7872 %
||T1||/||T2|| : 5.1826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | -0.491185 |
| 1 3 | 2 1 | 24 | | 0.213713 |
| 1 3 | 3 1 | 25 | | 0.209890 |
| 3 1 | 1 4 | 16 | | 0.301280 |
| 3 1 | 2 4 | 17 | | 0.724899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.052383 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.049741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.037891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7129 %
Double Excitation Contribution (+/-): 0.7762 % / 2.5109 %
||T1||/||T2|| : 5.4242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.670985 |
| 1 3 | 2 1 | 24 | | -0.285621 |
| 1 3 | 3 1 | 25 | | -0.268517 |
| 3 1 | 1 4 | 16 | | 0.206002 |
| 3 1 | 2 4 | 17 | | 0.551309 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | -0.046397 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | 0.041432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196685
Printed all double excitations greater than 0.036261
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= 0.336323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224331 6.104357
2 0.330401 8.990668
3 0.336326 9.151903
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.154919437075719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0558 %
Double Excitation Contribution (+/-): 0.8399 % / 3.1043 %
||T1||/||T2|| : 4.9349
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 | | 0.900349 |
| 3 1 | 2 4 | 17 | | -0.363528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046775 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.042071 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046308 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.042198 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.070854 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.070468 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.047338 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.042023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196016
Printed all double excitations greater than 0.039720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4106 %
Double Excitation Contribution (+/-): 0.8022 % / 2.7872 %
||T1||/||T2|| : 5.1826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | -0.491193 |
| 1 3 | 2 1 | 24 | | 0.213717 |
| 1 3 | 3 1 | 25 | | 0.209893 |
| 3 1 | 1 4 | 16 | | 0.301283 |
| 3 1 | 2 4 | 17 | | 0.724890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.052383 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.049741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.037891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7129 %
Double Excitation Contribution (+/-): 0.7762 % / 2.5109 %
||T1||/||T2|| : 5.4242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.670978 |
| 1 3 | 2 1 | 24 | | -0.285618 |
| 1 3 | 3 1 | 25 | | -0.268514 |
| 3 1 | 1 4 | 16 | | 0.206009 |
| 3 1 | 2 4 | 17 | | 0.551318 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | -0.046397 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | 0.041431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196685
Printed all double excitations greater than 0.036261
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= 0.330401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224359 6.105109
2 0.330432 8.991507
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.160813878027298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0689 %
Double Excitation Contribution (+/-): 0.8375 % / 3.0937 %
||T1||/||T2|| : 4.9435
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 | | 0.900398 |
| 3 1 | 2 4 | 17 | | -0.363581 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046690 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.042019 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046223 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.042148 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.070634 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.070288 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.047273 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196029
Printed all double excitations greater than 0.039654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4206 %
Double Excitation Contribution (+/-): 0.8000 % / 2.7794 %
||T1||/||T2|| : 5.1902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | -0.491232 |
| 1 3 | 2 1 | 24 | | 0.213705 |
| 1 3 | 3 1 | 25 | | 0.209897 |
| 3 1 | 1 4 | 16 | | 0.301395 |
| 3 1 | 2 4 | 17 | | 0.724892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.052284 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.049657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196388
Printed all double excitations greater than 0.037839
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224894 6.119688
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224899 6.119816
Converged root to diff. -0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.266346586458866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2947 %
Double Excitation Contribution (+/-): 0.7955 % / 2.9099 %
||T1||/||T2|| : 5.0978
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 | | 0.900885 |
| 3 1 | 2 4 | 17 | | -0.365170 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.045201 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.041113 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044740 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.041246 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.066727 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.067085 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.046210 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.040363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038499
*******************************************************************************
--------------------------
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= 0.455207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4157970436 11.3144131074
2 0.4177028556 11.3662728890
3 0.4536931771 12.3456193549
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.075448647272509
@@ 4 2 -106.073542835306171
@@ 4 3 -106.037552513816991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0220 %
Double Excitation Contribution : 10.9780 %
||T1||/||T2|| : 2.8477
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 | | 0.623808 |
| 2 3 | 2 1 | 15 | | -0.220591 |
| 3 2 | 1 1 | 9 | | 0.623808 |
| 3 2 | 2 1 | 10 | | -0.220591 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070866 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.100833 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.093357 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.100833 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.093357 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.188703
Printed all double excitations greater than 0.066266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1824 %
Double Excitation Contribution : 10.8176 %
||T1||/||T2|| : 2.8713
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 | | -0.626102 |
| 2 3 | 2 1 | 15 | | 0.218074 |
| 3 2 | 1 1 | 9 | | 0.626102 |
| 3 2 | 2 1 | 10 | | -0.218074 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070296 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.101351 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.093796 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.101351 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.093796 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.070296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.188873
Printed all double excitations greater than 0.065780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0953 %
Double Excitation Contribution : 10.9047 %
||T1||/||T2|| : 2.8584
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 | | 0.942314 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.133653 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.130823 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.094055 |
| 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | 0.084326 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.094055 |
| 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | 0.084326 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | 0.094313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.188781
Printed all double excitations greater than 0.066044
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= 0.453693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415811 11.314800
2 0.417717 11.366663
3 0.453702 12.345848
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.037544127698894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0333 %
Double Excitation Contribution : 10.9667 %
||T1||/||T2|| : 2.8493
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 | | 0.623854 |
| 2 3 | 2 1 | 15 | | -0.220591 |
| 3 2 | 1 1 | 9 | | 0.623854 |
| 3 2 | 2 1 | 10 | | -0.220591 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070835 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.100746 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.093288 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.100746 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.093288 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.188715
Printed all double excitations greater than 0.066232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1937 %
Double Excitation Contribution : 10.8063 %
||T1||/||T2|| : 2.8730
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 | | -0.626147 |
| 2 3 | 2 1 | 15 | | 0.218071 |
| 3 2 | 1 1 | 9 | | 0.626147 |
| 3 2 | 2 1 | 10 | | -0.218071 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070263 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.101264 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.093726 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.101264 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.093726 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.070263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.188885
Printed all double excitations greater than 0.065746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1024 %
Double Excitation Contribution : 10.8976 %
||T1||/||T2|| : 2.8594
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 | | 0.942352 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.133583 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.130764 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.094024 |
| 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | 0.084306 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.094024 |
| 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | 0.084306 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | 0.094280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.188788
Printed all double excitations greater than 0.066023
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= 0.417717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416068 11.321788
2 0.417968 11.373477
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= 0.417968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416066 11.321737
2 0.417966 11.373426
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.073279945075257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3166 %
Double Excitation Contribution : 10.6834 %
||T1||/||T2|| : 2.8914
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 | | 0.624711 |
| 2 3 | 2 1 | 15 | | -0.221247 |
| 3 2 | 1 1 | 9 | | 0.624711 |
| 3 2 | 2 1 | 10 | | -0.221247 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070249 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.098008 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.091256 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.098008 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.091256 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.189015
Printed all double excitations greater than 0.065371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4790 %
Double Excitation Contribution : 10.5210 %
||T1||/||T2|| : 2.9163
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 | | -0.626994 |
| 2 3 | 2 1 | 15 | | 0.218757 |
| 3 2 | 1 1 | 9 | | 0.626994 |
| 3 2 | 2 1 | 10 | | -0.218757 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.069664 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.098517 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.091688 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.098517 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.091688 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.189187
Printed all double excitations greater than 0.064872
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416081 11.322136
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.075164850148028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3278 %
Double Excitation Contribution : 10.6722 %
||T1||/||T2|| : 2.8931
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 | | 0.624756 |
| 2 3 | 2 1 | 15 | | -0.221254 |
| 3 2 | 1 1 | 9 | | 0.624756 |
| 3 2 | 2 1 | 10 | | -0.221254 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070220 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.097918 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.091186 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.097918 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.091186 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.189027
Printed all double excitations greater than 0.065337
*******************************************************************************
--------------------------
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= 0.456105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4127328694 11.2310326856
2 0.4170916689 11.3496416520
3 0.4548911144 12.3782168863
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.078512821486527
@@ 4 2 -106.074154022041355
@@ 4 3 -106.036354576545278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4975 %
Double Excitation Contribution (+/-): 1.7225 % / 2.7800 %
||T1||/||T2|| : 4.6054
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 | | 0.634990 |
| 2 3 | 2 1 | 15 | | -0.250597 |
| 3 2 | 1 1 | 9 | | 0.634990 |
| 3 2 | 2 1 | 10 | | -0.250597 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.051282 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.051219 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.046450 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.047404 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.051282 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.051219 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.046450 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.047404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195446
Printed all double excitations greater than 0.042438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3330 %
Double Excitation Contribution (+/-): 1.7839 % / 2.8831 %
||T1||/||T2|| : 4.5196
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 | | -0.645602 |
| 2 3 | 2 1 | 15 | | 0.229516 |
| 3 2 | 1 1 | 9 | | 0.645602 |
| 3 2 | 2 1 | 10 | | -0.229516 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.052412 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.052284 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.047463 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.048410 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.052412 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.052284 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.047463 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.048410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2397 %
Double Excitation Contribution (+/-): 0.8114 % / 2.9489 %
||T1||/||T2|| : 5.0590
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 | | 0.978935 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 4 | 33 17 | (+) 577 | -0.039196 |
| 3 1 1 2 | 2 1 4 1 | 17 21 | (+) 697 | -0.039196 |
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.069996 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.068495 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.049903 |
| 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | -0.044506 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.049903 |
| 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | -0.044506 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | -0.047882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196204
Printed all double excitations greater than 0.038783
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= 0.454891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412724 11.230782
2 0.417108 11.350077
3 0.454880 12.377912
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.036365768966192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4975 %
Double Excitation Contribution (+/-): 1.7225 % / 2.7800 %
||T1||/||T2|| : 4.6054
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 | | 0.634990 |
| 2 3 | 2 1 | 15 | | -0.250597 |
| 3 2 | 1 1 | 9 | | 0.634990 |
| 3 2 | 2 1 | 10 | | -0.250597 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.051282 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.051219 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.046450 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.047404 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.051282 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.051219 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.046450 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.047404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195446
Printed all double excitations greater than 0.042438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3378 %
Double Excitation Contribution (+/-): 1.7819 % / 2.8804 %
||T1||/||T2|| : 4.5221
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 | | -0.645623 |
| 2 3 | 2 1 | 15 | | 0.229510 |
| 3 2 | 1 1 | 9 | | 0.645623 |
| 3 2 | 2 1 | 10 | | -0.229510 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.052372 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.052241 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.047432 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.048376 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.052372 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.052241 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.047432 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.048376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195282
Printed all double excitations greater than 0.043184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2397 %
Double Excitation Contribution (+/-): 0.8114 % / 2.9489 %
||T1||/||T2|| : 5.0590
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 | | 0.978935 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 4 | 33 17 | (+) 577 | -0.039196 |
| 3 1 1 2 | 2 1 4 1 | 17 21 | (+) 697 | -0.039196 |
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.069996 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.068495 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.049903 |
| 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | -0.044506 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.049903 |
| 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | -0.044506 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | -0.047882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196204
Printed all double excitations greater than 0.038783
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= 0.417108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412983 11.237830
2 0.417363 11.357018
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= 0.417363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412985 11.237882
2 0.417365 11.357071
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.073881015650798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6606 %
Double Excitation Contribution (+/-): 1.6418 % / 2.6975 %
||T1||/||T2|| : 4.6952
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 | | 0.635312 |
| 2 3 | 2 1 | 15 | | -0.251266 |
| 3 2 | 1 1 | 9 | | 0.635312 |
| 3 2 | 2 1 | 10 | | -0.251266 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.049484 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.049735 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.045127 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.046288 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.049484 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.049735 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.045127 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.046288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.041662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5021 %
Double Excitation Contribution (+/-): 1.6997 % / 2.7981 %
||T1||/||T2|| : 4.6079
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 | | -0.646039 |
| 2 3 | 2 1 | 15 | | 0.229995 |
| 3 2 | 1 1 | 9 | | 0.646039 |
| 3 2 | 2 1 | 10 | | -0.229995 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.050560 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.050761 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.046105 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.047266 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.050560 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.050761 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.046105 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.047266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042416
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413002 11.238352
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.078243844565932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6765 %
Double Excitation Contribution (+/-): 1.6344 % / 2.6892 %
||T1||/||T2|| : 4.7042
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 | | 0.635370 |
| 2 3 | 2 1 | 15 | | -0.251286 |
| 3 2 | 1 1 | 9 | | 0.635370 |
| 3 2 | 2 1 | 10 | | -0.251286 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.049313 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.049582 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.045002 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.046174 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.049313 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.049582 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.045002 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.046174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195629
Printed all double excitations greater than 0.041586
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.2730201070
Total MP2 energy: -106.4858072372
Total CC2 energy: -106.4943596423
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1127517 | 3.06813 | 24746.142 | 88.61 |
| ^1A1 | 2 | 0.2004147 | 5.45356 | 43985.945 | 90.24 |
| ^1A1 | 3 | 0.2546183 | 6.92852 | 55882.267 | 88.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1134467 | 3.08704 | 24898.667 | 97.36 |
| ^3A1 | 2 | 0.1989838 | 5.41463 | 43671.905 | 96.51 |
| ^3A1 | 3 | 0.2544834 | 6.92485 | 55852.649 | 95.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1872657 | 5.09576 | 41100.067 | 88.39 |
| ^1B1 | 2 | 0.3048609 | 8.29569 | 66909.225 | 90.24 |
| ^1B1 | 3 | 0.3120465 | 8.49122 | 68486.286 | 90.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1871392 | 5.09232 | 41072.316 | 96.20 |
| ^3B1 | 2 | 0.3019117 | 8.21544 | 66261.964 | 96.74 |
| ^3B1 | 3 | 0.3103447 | 8.44491 | 68112.794 | 97.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1872657 | 5.09576 | 41100.067 | 88.39 |
| ^1B2 | 2 | 0.3048609 | 8.29569 | 66909.225 | 90.24 |
| ^1B2 | 3 | 0.3120465 | 8.49122 | 68486.286 | 90.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1871392 | 5.09232 | 41072.316 | 96.20 |
| ^3B2 | 2 | 0.3019117 | 8.21544 | 66261.964 | 96.74 |
| ^3B2 | 3 | 0.3103447 | 8.44491 | 68112.794 | 97.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3807113 | 10.35968 | 83556.470 | 90.23 |
| ^1A2 | 2 | 0.3822153 | 10.40061 | 83886.553 | 90.37 |
| ^1A2 | 3 | 0.4239605 | 11.53655 | 93048.582 | 90.32 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3789604 | 10.31204 | 83172.202 | 96.10 |
| ^3A2 | 2 | 0.3819360 | 10.39301 | 83825.266 | 95.97 |
| ^3A2 | 3 | 0.4252788 | 11.57243 | 93337.918 | 96.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.3816079233
2 ^1A1 -106.2939449301
3 ^1A1 -106.2397412951
1 ^3A1 -106.3809129678
2 ^3A1 -106.2953758022
3 ^3A1 -106.2398762448
1 ^1B1 -106.3070939581
2 ^1B1 -106.1894987799
3 ^1B1 -106.1823131621
1 ^3B1 -106.3072204004
2 ^3B1 -106.1924479165
3 ^3B1 -106.1840149147
1 ^1B2 -106.3070939581
2 ^1B2 -106.1894987799
3 ^1B2 -106.1823131621
1 ^3B2 -106.3072204004
2 ^3B2 -106.1924479165
3 ^3B2 -106.1840149147
1 ^1A2 -106.1136483476
2 ^1A2 -106.1121443812
3 ^1A2 -106.0703991048
1 ^3A2 -106.1153992035
2 ^3A2 -106.1124236236
3 ^3A2 -106.0690807940
Total SCF energy: -106.2730201070
Total RSTAR energy: -106.4943596423
Total CCSD energy: -106.4858655901
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1530496 | 4.16469 | 33590.499 | 94.48 |
| ^1A1 | 2 | 0.2445444 | 6.65439 | 53671.285 | 95.08 |
| ^1A1 | 3 | 0.3044881 | 8.28554 | 66827.417 | 94.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1385126 | 3.76912 | 30399.991 | 98.45 |
| ^3A1 | 2 | 0.2365791 | 6.43765 | 51923.114 | 98.33 |
| ^3A1 | 3 | 0.3015044 | 8.20435 | 66172.569 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2296658 | 6.24953 | 50405.824 | 94.68 |
| ^1B1 | 2 | 0.3359223 | 9.14091 | 73726.416 | 94.98 |
| ^1B1 | 3 | 0.3416918 | 9.29791 | 74992.686 | 94.74 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2268594 | 6.17316 | 49789.893 | 98.29 |
| ^3B1 | 2 | 0.3314009 | 9.01788 | 72734.099 | 98.41 |
| ^3B1 | 3 | 0.3359654 | 9.14208 | 73735.891 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2296658 | 6.24953 | 50405.824 | 94.68 |
| ^1B2 | 2 | 0.3359223 | 9.14091 | 73726.416 | 94.98 |
| ^1B2 | 3 | 0.3416918 | 9.29791 | 74992.686 | 94.74 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2268594 | 6.17316 | 49789.893 | 98.29 |
| ^3B2 | 2 | 0.3314009 | 9.01788 | 72734.099 | 98.41 |
| ^3B2 | 3 | 0.3359654 | 9.14208 | 73735.891 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4192468 | 11.40829 | 92014.039 | 95.28 |
| ^1A2 | 2 | 0.4209526 | 11.45470 | 92388.418 | 95.48 |
| ^1A2 | 3 | 0.4552069 | 12.38681 | 99906.355 | 94.68 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4151523 | 11.29687 | 91115.405 | 98.45 |
| ^3A2 | 2 | 0.4202998 | 11.43694 | 92245.146 | 98.39 |
| ^3A2 | 3 | 0.4561054 | 12.41126 | 100103.560 | 98.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.3328160132
2 ^1A1 -106.2413212202
3 ^1A1 -106.1813774730
1 ^3A1 -106.3473530362
2 ^3A1 -106.2492864751
3 ^3A1 -106.1843611802
1 ^1B1 -106.2561997531
2 ^1B1 -106.1499433204
3 ^1B1 -106.1441737674
1 ^3B1 -106.2590061427
2 ^3B1 -106.1544646461
3 ^3B1 -106.1499001491
1 ^1B2 -106.2561997531
2 ^1B2 -106.1499433204
3 ^1B2 -106.1441737674
1 ^3B2 -106.2590061427
2 ^3B2 -106.1544646461
3 ^3B2 -106.1499001491
1 ^1A2 -106.0666187763
2 ^1A2 -106.0649129798
3 ^1A2 -106.0306587379
1 ^3A2 -106.0707132529
2 ^3A2 -106.0655657751
3 ^3A2 -106.0297602085
Total SCF energy: -106.2730201070
Total RSTAR energy: -106.4858655901
Total CC3 energy: -106.4912456909
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1474976 | 4.01361 | 32371.972 | 88.17 |
| ^1A1 | 2 | 0.2409388 | 6.55628 | 52879.959 | 90.02 |
| ^1A1 | 3 | 0.2990408 | 8.13731 | 65631.864 | 88.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1404183 | 3.82098 | 30818.253 | 97.14 |
| ^3A1 | 2 | 0.2360282 | 6.42265 | 51802.207 | 96.36 |
| ^3A1 | 3 | 0.2974014 | 8.09270 | 65272.058 | 95.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2266765 | 6.16818 | 49749.748 | 88.84 |
| ^1B1 | 2 | 0.3344512 | 9.10088 | 73403.553 | 89.68 |
| ^1B1 | 3 | 0.3397054 | 9.24385 | 74556.707 | 89.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2248991 | 6.11982 | 49359.648 | 96.29 |
| ^3B1 | 2 | 0.3304318 | 8.99151 | 72521.400 | 96.42 |
| ^3B1 | 3 | 0.3363263 | 9.15190 | 73815.080 | 96.71 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2266765 | 6.16818 | 49749.748 | 88.84 |
| ^1B2 | 2 | 0.3344512 | 9.10088 | 73403.553 | 89.68 |
| ^1B2 | 3 | 0.3397054 | 9.24385 | 74556.707 | 89.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2248991 | 6.11982 | 49359.648 | 96.29 |
| ^3B2 | 2 | 0.3304318 | 8.99151 | 72521.400 | 96.42 |
| ^3B2 | 3 | 0.3363263 | 9.15190 | 73815.080 | 96.71 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4160808 | 11.32214 | 91319.188 | 89.33 |
| ^1A2 | 2 | 0.4179657 | 11.37343 | 91732.877 | 89.48 |
| ^1A2 | 3 | 0.4537016 | 12.34585 | 99575.982 | 89.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4130018 | 11.23835 | 90643.427 | 95.68 |
| ^3A2 | 2 | 0.4173647 | 11.35707 | 91600.957 | 95.50 |
| ^3A2 | 3 | 0.4548799 | 12.37791 | 99834.602 | 96.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.3437481344
2 ^1A1 -106.2503068687
3 ^1A1 -106.1922049116
1 ^3A1 -106.3508273979
2 ^3A1 -106.2552174667
3 ^3A1 -106.1938443095
1 ^1B1 -106.2645691572
2 ^1B1 -106.1567944923
3 ^1B1 -106.1515403344
1 ^3B1 -106.2663465865
2 ^3B1 -106.1608138780
3 ^3B1 -106.1549194371
1 ^1B2 -106.2645691572
2 ^1B2 -106.1567944923
3 ^1B2 -106.1515403344
1 ^3B2 -106.2663465865
2 ^3B2 -106.1608138780
3 ^3B2 -106.1549194371
1 ^1A2 -106.0751648501
2 ^1A2 -106.0732799451
3 ^1A2 -106.0375441277
1 ^3A2 -106.0782438446
2 ^3A2 -106.0738810157
3 ^3A2 -106.0363657690
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1092.773 153.543
Date and time (Linux) : Wed Oct 9 16:41:24 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 minutes 13 seconds
Total wall time used in DALTON: 2 minutes 34 seconds
Date and time (Linux) : Wed Oct 9 16:41:24 2019
Host name : nazare062.cluster
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