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Pierre-Francois Loos 1f055f22a6 data
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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 15:38:40 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.600
*******************************************************************
*********** 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: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/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 0.95389468 Isotope 1
5 : 0.00000000 0.00000000 -1.64610532 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6461053207
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9538946793
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.194506 0.000000 1.000000 0.000000
IC 13.194506 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 38302.23 MHz ( 1.277625 cm-1)
@ Nuclear repulsion energy : 17.307692307692 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B 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 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B 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 0.35452551 0.90111391 3.00579245
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.384203 -7.700657 -1.704983 -0.801002 -0.404147
-0.190108
Huckel EWMO eigenvalues for symmetry : 2
-0.761039 -0.278861
Huckel EWMO eigenvalues for symmetry : 3
-0.761039 -0.278861
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:38:40 2019
Host name : nazare063.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 14
@ 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 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 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 -123.975762683 1.33D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.996871
@ MULPOP B 0.39; F -0.39;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.088383406 3.50D-01 -1.13D-01 5 1 1 0
Virial theorem: -V/T = 2.004958
@ MULPOP B 0.21; F -0.21;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.097987973 1.61D-01 -9.60D-03 5 1 1 0
Virial theorem: -V/T = 2.000528
@ MULPOP B 0.25; F -0.25;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.099807279 4.92D-02 -1.82D-03 5 1 1 0
Virial theorem: -V/T = 2.002620
@ MULPOP B 0.23; F -0.23;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.100080129 1.39D-02 -2.73D-04 5 1 1 0
Virial theorem: -V/T = 2.002161
@ MULPOP B 0.23; F -0.23;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.100112892 2.33D-03 -3.28D-05 5 1 1 0
Virial theorem: -V/T = 2.002165
@ MULPOP B 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 7 -124.100113636 2.32D-04 -7.45D-07 5 1 1 0
Virial theorem: -V/T = 2.002178
@ MULPOP B 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 8 -124.100113647 3.44D-05 -1.05D-08 5 1 1 0
Virial theorem: -V/T = 2.002176
@ MULPOP B 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 9 -124.100113647 4.25D-06 -1.26D-10 5 1 1 0
Virial theorem: -V/T = 2.002176
@ MULPOP B 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 10 -124.100113647 6.22D-07 -1.48D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.100113647130 6.22D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.35458034 -7.74259335 -1.64510202 -0.80358750 -0.41722937
0.23392873 0.43954114 0.63308125 0.87695295 1.11714496
1.64890113 1.67910469 2.29220002 3.94293103 4.35999999
8.08685195
2 B1 -0.69972498 0.08605979 0.46561390 0.99089425 1.54890288
4.08539784
3 B2 -0.69972498 0.08605979 0.46561390 0.99089425 1.54890288
4.08539784
4 A2 0.87695295 3.94293103
E(LUMO) : 0.08605979 au (symmetry 2)
- E(HOMO) : -0.41722937 au (symmetry 1)
------------------------------------------
gap : 0.50328916 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.100113647130
@ Nuclear repulsion: 17.307692307692
@ Electronic energy: -141.407805954822
@ Final gradient norm: 0.000000622442
Date and time (Linux) : Wed Oct 9 15:38:40 2019
Host name : nazare063.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 B :s 0.0002 1.0007 -0.0148 -0.0023 0.0031 0.0801 0.5894
2 B :s 0.0007 0.0054 0.1585 -0.5050 -0.7915 0.1109 2.5788
3 B :s 0.0001 0.0002 -0.0687 0.2378 -0.1397 -0.7890 -3.4566
4 B :pz 0.0008 0.0077 0.1425 -0.3034 0.5031 -0.2371 -0.6115
5 B :pz 0.0000 -0.0040 -0.0636 0.1747 -0.1084 -1.0343 0.6642
6 B :dxx -0.0000 -0.0014 -0.0095 0.0102 -0.0078 0.0106 0.1779
7 B :dyy -0.0000 -0.0014 -0.0095 0.0102 -0.0078 0.0106 0.1779
8 B :dzz 0.0002 0.0006 0.0184 -0.0327 0.0302 0.0040 0.1946
9 F :s 1.0006 0.0003 -0.0038 0.0016 0.0007 -0.0337 0.0013
10 F :s 0.0037 0.0020 0.9414 0.2261 0.0816 0.2000 0.0434
11 F :s -0.0023 -0.0056 -0.0365 0.1043 0.0148 0.7254 0.0447
12 F :pz -0.0011 -0.0016 -0.0906 0.8394 -0.2640 -0.1543 0.0818
13 F :pz 0.0013 0.0034 0.0218 -0.0488 -0.0004 -0.1168 0.0259
14 F :dxx -0.0006 0.0002 -0.0012 0.0021 -0.0014 -0.0164 -0.0016
15 F :dyy -0.0006 0.0002 -0.0012 0.0021 -0.0014 -0.0164 -0.0016
16 F :dzz -0.0006 0.0003 0.0067 -0.0146 0.0031 -0.0114 -0.0028
Orbital 8 9 10 11 12 13 14
1 B :s 0.2638 -0.0000 0.3452 0.1973 0.1324 -0.2477 0.0000
2 B :s 1.3656 -0.0000 1.7625 -0.5136 1.9708 -0.7474 0.0000
3 B :s -1.4309 0.0000 -0.7038 -1.0392 0.0720 0.0448 -0.0000
4 B :pz 1.4727 -0.0000 1.5327 0.5659 -0.5313 -1.3750 0.0000
5 B :pz -1.4443 0.0000 -0.6138 -0.5291 0.0234 0.0730 0.0000
6 B :dxx 0.1509 -0.4993 -0.3766 0.5771 -0.4579 0.0067 -0.0378
7 B :dyy 0.1509 0.4993 -0.3766 0.5771 -0.4579 0.0067 0.0378
8 B :dzz -0.2160 -0.0000 0.6490 0.3255 -1.0654 -0.4868 -0.0000
9 F :s -0.0465 -0.0000 -0.0280 -0.0890 -0.0040 -0.7391 0.0000
10 F :s -0.2657 -0.0000 -0.4344 -0.3962 0.0649 -2.9041 0.0000
11 F :s 0.4977 0.0000 -0.8147 0.5034 0.7341 5.0541 -0.0000
12 F :pz 0.5567 -0.0000 -0.1462 -1.0525 -0.7856 0.1816 0.0000
13 F :pz -0.0770 -0.0000 1.2971 1.5990 0.4561 -1.1665 -0.0000
14 F :dxx -0.0203 -0.0101 -0.0179 -0.0267 -0.0117 -0.1089 0.5007
15 F :dyy -0.0203 0.0101 -0.0179 -0.0267 -0.0117 -0.1089 -0.5007
16 F :dzz 0.0105 0.0000 0.0118 -0.0164 0.0307 -0.2350 -0.0000
Orbital 15
1 B :s -0.2646
2 B :s -1.1794
3 B :s 0.6557
4 B :pz -1.1203
5 B :pz 0.4657
6 B :dxx 0.0754
7 B :dyy 0.0754
8 B :dzz -0.2673
9 F :s -0.2435
10 F :s -0.9715
11 F :s 1.7494
12 F :pz 0.1213
13 F :pz -0.7876
14 F :dxx -0.2994
15 F :dyy -0.2994
16 F :dzz 0.5985
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.1774 -0.6580 1.6850 0.0047 -0.1732 0.1924
2 B :px 0.0324 -0.4230 -1.7786 -0.1312 -0.2130 -0.0524
3 B :dxz -0.0453 -0.0022 0.0178 -1.0805 -0.4252 0.2839
4 F :px -0.9286 0.2881 -0.0669 0.3870 -1.3103 0.0998
5 F :px -0.0152 0.1098 0.0491 0.0791 1.9149 -0.2702
6 F :dxz 0.0151 0.0062 -0.0165 0.0285 0.0436 1.0211
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.1774 -0.6580 1.6850 0.0047 -0.1732 0.1924
2 B :py 0.0324 -0.4230 -1.7786 -0.1312 -0.2130 -0.0524
3 B :dyz -0.0453 -0.0022 0.0178 -1.0805 -0.4252 0.2839
4 F :py -0.9286 0.2881 -0.0669 0.3870 -1.3103 0.0998
5 F :py -0.0152 0.1098 0.0491 0.0791 1.9149 -0.2702
6 F :dyz 0.0151 0.0062 -0.0165 0.0285 0.0436 1.0211
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9987 -0.0756
2 F :dxy -0.0202 1.0013
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 15:38:40 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3546
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7426
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -124.3566257812974669
Iter. 1: Coupled cluster CC2 energy : -124.3561895803014892
Iter. 2: Coupled cluster CC2 energy : -124.3609030268585229
Iter. 3: Coupled cluster CC2 energy : -124.3630496377218861
Iter. 4: Coupled cluster CC2 energy : -124.3631250870995189
Iter. 5: Coupled cluster CC2 energy : -124.3631132105654586
Iter. 6: Coupled cluster CC2 energy : -124.3631173222319433
Iter. 7: Coupled cluster CC2 energy : -124.3631188399305785
Iter. 8: Coupled cluster CC2 energy : -124.3631181302006752
Iter. 9: Coupled cluster CC2 energy : -124.3631180987717357
Iter. 10: Coupled cluster CC2 energy : -124.3631181580705771
Iter. 11: Coupled cluster CC2 energy : -124.3631181525469742
CC2 energy converged to within 0.10D-07 is -124.363118152547
Final 2-norm of the CC vector function: 3.95124673D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1001136471
Total MP2 energy: -124.3566257813
Total CC2 energy: -124.3631181525
+--------------------------------------------+
! 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: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 34
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 0.3806021516 10.3567113776
2 0.3839078925 10.4466651648
3 0.4353718024 11.8470693880
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.982516000974030
@@ 1 2 -123.979210260019499
@@ 1 3 -123.927746350192805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4073 %
Double Excitation Contribution : 5.5927 %
||T1||/||T2|| : 4.1086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.673666 |
| 3 3 | 1 1 | 39 | | 0.673666 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 2 | 34 14 | 575 | -0.052481 |
| 3 1 3 1 | 1 3 1 2 | 39 14 | 755 | 0.052481 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.092497 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.092497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194327
Printed all double excitations greater than 0.047298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3417 %
Double Excitation Contribution : 4.6583 %
||T1||/||T2|| : 4.5241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.759970 |
| 2 2 | 1 1 | 34 | | 0.416300 |
| 3 3 | 1 1 | 39 | | 0.416300 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.060336 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.044883 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.044883 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.058268 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.097075 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.058268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195286
Printed all double excitations greater than 0.043166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4679 %
Double Excitation Contribution : 6.5321 %
||T1||/||T2|| : 3.7827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.539301 |
| 2 2 | 1 1 | 34 | | 0.547522 |
| 3 3 | 1 1 | 39 | | 0.547522 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.080523 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.134147 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.080523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.193358
Printed all double excitations greater than 0.051116
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 34
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 0.3356108101 9.1324346993
2 0.3592859279 9.7766674258
3 0.3710361653 10.0964076510
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.027507342421245
@@ 1 2 -124.003832224628084
@@ 1 3 -123.992081987200791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4095 %
Double Excitation Contribution (+/-): 0.2018 % / 0.3888 %
||T1||/||T2|| : 12.9746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.934223 |
| 1 1 | 3 3 | 25 | | -0.250440 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.024059 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.015675 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.015675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1022 %
Double Excitation Contribution (+/-): 0.9927 % / 0.9051 %
||T1||/||T2|| : 7.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.669712 |
| 3 3 | 1 1 | 39 | | 0.669712 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.066842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.198093
Printed all double excitations greater than 0.027552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8743 %
Double Excitation Contribution (+/-): 0.5762 % / 1.5495 %
||T1||/||T2|| : 6.7855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.684680 |
| 3 3 | 1 1 | 39 | | 0.684680 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.077146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197863
Printed all double excitations greater than 0.029160
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2370280234 6.4498606136
2 0.4984188740 13.5626674780
3 0.5466073633 14.8739429742
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.126090129136088
@@ 2 2 -123.864699278542915
@@ 2 3 -123.816510789268520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3276 %
Double Excitation Contribution : 2.6724 %
||T1||/||T2|| : 6.0349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.959188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.035420 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052920 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.047255 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.046475 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.041745 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.044705 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.046475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197310
Printed all double excitations greater than 0.032695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4700 %
Double Excitation Contribution : 6.5300 %
||T1||/||T2|| : 3.7834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.921283 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.075608 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.092062 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.101226 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.066303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.193360
Printed all double excitations greater than 0.051108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9941 %
Double Excitation Contribution : 4.0059 %
||T1||/||T2|| : 4.8953
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 | 16 | | 0.597902 |
| 2 1 | 2 3 | 12 | | 0.753077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.101853 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.074196 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.060677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195953
Printed all double excitations greater than 0.040029
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1203593475 3.2751444467
2 0.4649723935 12.6525424454
3 0.5257109685 14.3053231474
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.242758805096187
@@ 2 2 -123.898145759089900
@@ 2 3 -123.837407184043087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7115 %
Double Excitation Contribution (+/-): 0.0648 % / 0.2237 %
||T1||/||T2|| : 18.5904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.961999 |
| 2 1 | 2 3 | 12 | | -0.259612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.016591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199711
Printed all double excitations greater than 0.010743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9091 %
Double Excitation Contribution (+/-): 0.6470 % / 1.4439 %
||T1||/||T2|| : 6.8431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.946451 |
| 2 1 | 2 2 | 7 | | -0.219477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.034903 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.044567 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.048817 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.048147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197898
Printed all double excitations greater than 0.028920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0390 %
Double Excitation Contribution (+/-): 0.2518 % / 0.7092 %
||T1||/||T2|| : 10.1519
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 | 16 | | 0.613317 |
| 2 1 | 2 3 | 12 | | 0.744579 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.034188 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.025851 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.030237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019606
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2370280234 6.4498606136
2 0.4984188740 13.5626674780
3 0.5466073633 14.8739429742
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.126090129136074
@@ 3 2 -123.864699278542915
@@ 3 3 -123.816510789268520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3276 %
Double Excitation Contribution : 2.6724 %
||T1||/||T2|| : 6.0349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.959188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.041745 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052920 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.047255 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.046475 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.035420 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.044705 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.046475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197310
Printed all double excitations greater than 0.032695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4700 %
Double Excitation Contribution : 6.5300 %
||T1||/||T2|| : 3.7834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.921283 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.075608 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.101226 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.092062 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.066303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.193360
Printed all double excitations greater than 0.051108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9941 %
Double Excitation Contribution : 4.0059 %
||T1||/||T2|| : 4.8953
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 | 18 | | 0.597902 |
| 3 1 | 2 3 | 12 | | 0.753077 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.101853 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.060677 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.074196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195953
Printed all double excitations greater than 0.040029
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1203593475 3.2751444467
2 0.4649723935 12.6525424454
3 0.5257109685 14.3053231474
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.242758805096173
@@ 3 2 -123.898145759089900
@@ 3 3 -123.837407184043101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7115 %
Double Excitation Contribution (+/-): 0.0648 % / 0.2237 %
||T1||/||T2|| : 18.5904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.961999 |
| 3 1 | 2 3 | 12 | | -0.259612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.016591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199711
Printed all double excitations greater than 0.010743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9091 %
Double Excitation Contribution (+/-): 0.6470 % / 1.4439 %
||T1||/||T2|| : 6.8431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.946451 |
| 3 1 | 2 2 | 7 | | -0.219477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.034903 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.048147 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.048817 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.044567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197898
Printed all double excitations greater than 0.028920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0390 %
Double Excitation Contribution (+/-): 0.2518 % / 0.7092 %
||T1||/||T2|| : 10.1519
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 | 18 | | 0.613317 |
| 3 1 | 2 3 | 12 | | 0.744579 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.030237 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.034188 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.025851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019606
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3806024400 10.3567192274
2 0.3811012490 10.3702925085
3 0.7550172329 20.5450640088
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.982515712498952
@@ 4 2 -123.982016903581652
@@ 4 3 -123.608100919675834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7145 %
Double Excitation Contribution : 7.2855 %
||T1||/||T2|| : 3.5673
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 | 12 | | 0.667598 |
| 3 2 | 1 1 | 7 | | 0.667598 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.095502 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.087822 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.087822 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.095502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.192577
Printed all double excitations greater than 0.053984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3899 %
Double Excitation Contribution : 6.6101 %
||T1||/||T2|| : 3.7588
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 | 12 | | -0.669805 |
| 3 2 | 1 1 | 7 | | 0.669805 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.084121 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.084121 |
| 3 1 2 1 | 1 9 1 3 | 7 31 | 1271 | -0.052112 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.084121 |
| 2 1 3 1 | 5 6 1 2 | 16 17 | 1056 | 0.052112 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.084121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193277
Printed all double excitations greater than 0.051420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9385 %
Double Excitation Contribution : 8.0615 %
||T1||/||T2|| : 3.3771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.664675 |
| 3 2 | 2 1 | 8 | | 0.664675 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.088339 |
| 3 1 2 1 | 5 9 1 2 | 11 20 | 1099 | 0.059142 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.095458 |
| 4 2 1 2 | 2 1 1 1 | 2 34 | 1314 | 0.059142 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.088339 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.095458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.191769
Printed all double excitations greater than 0.056786
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3710398934 10.0965090972
2 0.3797724140 10.3341330693
3 0.7561807033 20.5767236504
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.992078259124199
@@ 4 2 -123.983345738561724
@@ 4 3 -123.606937449220851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8744 %
Double Excitation Contribution (+/-): 0.5762 % / 1.5495 %
||T1||/||T2|| : 6.7856
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 | 12 | | 0.684681 |
| 3 2 | 1 1 | 7 | | 0.684681 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.040540 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.036605 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.036605 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.040540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197863
Printed all double excitations greater than 0.029159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6363 %
Double Excitation Contribution (+/-): 0.5993 % / 1.7644 %
||T1||/||T2|| : 6.4271
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 | 12 | | -0.684969 |
| 3 2 | 1 1 | 7 | | 0.684969 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.046906 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.039008 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.039008 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.046906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.030748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1541 %
Double Excitation Contribution (+/-): 0.8276 % / 2.0182 %
||T1||/||T2|| : 5.8428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.683161 |
| 3 2 | 2 1 | 8 | | 0.683161 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.044265 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.036142 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.047927 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.036142 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.044265 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.047927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197134
Printed all double excitations greater than 0.033739
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.3631181525469742
Iter. 1: Coupled cluster CCSD energy : -124.3623564296197372
Iter. 2: Coupled cluster CCSD energy : -124.3707228477602769
Iter. 3: Coupled cluster CCSD energy : -124.3729467523648538
Iter. 4: Coupled cluster CCSD energy : -124.3726379085236289
Iter. 5: Coupled cluster CCSD energy : -124.3726352898000584
Iter. 6: Coupled cluster CCSD energy : -124.3725851540563951
Iter. 7: Coupled cluster CCSD energy : -124.3725788760257558
Iter. 8: Coupled cluster CCSD energy : -124.3725775201715322
Iter. 9: Coupled cluster CCSD energy : -124.3725778307101137
Iter. 10: Coupled cluster CCSD energy : -124.3725775264209688
Iter. 11: Coupled cluster CCSD energy : -124.3725775658258499
Iter. 12: Coupled cluster CCSD energy : -124.3725775487849887
Iter. 13: Coupled cluster CCSD energy : -124.3725775444477364
CCSD energy converged to within 0.10D-07 is -124.372577544448
Final 2-norm of the CC vector function: 1.84842524D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1001136471
Total RSTAR energy: -124.3631181525
Total CCSD energy: -124.3725775444
+--------------------------------------------+
! 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: 1937
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 0.3831221173 10.4252831332
2 0.3943825352 10.7316946920
3 0.4503674940 12.2551229158
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.989455427146936
@@ 1 2 -123.978195009212001
@@ 1 3 -123.922210050414819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6078 %
Double Excitation Contribution : 13.3922 %
||T1||/||T2|| : 2.5430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.642657 |
| 3 3 | 1 1 | 39 | | 0.642657 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.172691 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.092172 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.172691 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.092172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.186127
Printed all double excitations greater than 0.073191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6963 %
Double Excitation Contribution : 5.3037 %
||T1||/||T2|| : 4.2255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.880945 |
| 2 2 | 1 1 | 34 | | 0.273428 |
| 3 3 | 1 1 | 39 | | 0.273428 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.054421 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.099794 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.066278 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.055503 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.055503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194624
Printed all double excitations greater than 0.046059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.1335 %
Double Excitation Contribution : 75.8665 %
||T1||/||T2|| : 0.5640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | -0.227382 |
| 2 2 | 1 1 | 34 | | -0.301549 |
| 3 3 | 1 1 | 39 | | 0.301549 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.533662 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.279837 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.533662 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.279837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.098252
Printed all double excitations greater than 0.174203
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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 0.3438288603 9.3560592191
2 0.3653904152 9.9427789741
3 0.3798615153 10.3365576402
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.028748684185786
@@ 1 2 -124.007187129266484
@@ 1 3 -123.992716029117432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0602 %
Double Excitation Contribution (+/-): 0.2081 % / 0.7317 %
||T1||/||T2|| : 10.2668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.946744 |
| 1 1 | 3 3 | 25 | | -0.252749 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.034055 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.026031 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.020095 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.020095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0267 %
Double Excitation Contribution (+/-): 0.7973 % / 1.1760 %
||T1||/||T2|| : 7.0481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.676648 |
| 3 3 | 1 1 | 39 | | 0.676648 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.030630 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.030630 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.047506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198017
Printed all double excitations greater than 0.028095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9101 %
Double Excitation Contribution (+/-): 0.5402 % / 1.5497 %
||T1||/||T2|| : 6.8447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.683752 |
| 3 3 | 1 1 | 39 | | 0.683752 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.030370 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.030370 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.058170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028913
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2378646456 6.4726262620
2 0.5038559939 13.7106190372
3 0.5378626448 14.6359870788
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.134712898824830
@@ 2 2 -123.868721550523929
@@ 2 3 -123.834714899684357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8822 %
Double Excitation Contribution : 5.1178 %
||T1||/||T2|| : 4.3058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.946648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103248 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.086473 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064819 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.058891 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.194815
Printed all double excitations greater than 0.045245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0135 %
Double Excitation Contribution : 10.9865 %
||T1||/||T2|| : 2.8464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.880847 |
| 2 1 | 2 3 | 12 | | 0.190707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.068326 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.084036 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.091853 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.155961 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.082818 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.073061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.188694
Printed all double excitations greater than 0.066292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5823 %
Double Excitation Contribution : 12.4177 %
||T1||/||T2|| : 2.6557
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 | 16 | | 0.307237 |
| 2 1 | 2 3 | 12 | | 0.850958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.119289 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.266535 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.115984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.187171
Printed all double excitations greater than 0.070478
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.1288771274 3.5069250298
2 0.4726650969 12.8618715540
3 0.5278294711 14.3629705360
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.243700417039690
@@ 2 2 -123.899912447562826
@@ 2 3 -123.844748073328560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4983 %
Double Excitation Contribution (+/-): 0.0659 % / 0.4357 %
||T1||/||T2|| : 14.0831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.960893 |
| 2 1 | 2 3 | 12 | | -0.260078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022488 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023640 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020445 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.014219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5882 %
Double Excitation Contribution (+/-): 0.5372 % / 1.8746 %
||T1||/||T2|| : 6.3610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.944754 |
| 2 1 | 2 2 | 7 | | -0.226544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.038966 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.032893 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | 0.034889 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.035558 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.036104 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.038841 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.032778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5884 %
Double Excitation Contribution (+/-): 0.3052 % / 2.1065 %
||T1||/||T2|| : 6.3612
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 | 16 | | 0.914898 |
| 2 1 | 2 3 | 12 | | 0.293080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.063137 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.044170 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.035737 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.043306 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.035746 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.032424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197574
Printed all double excitations greater than 0.031059
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2378646456 6.4726262620
2 0.5038559939 13.7106190372
3 0.5378626448 14.6359870788
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.134712898824830
@@ 3 2 -123.868721550523929
@@ 3 3 -123.834714899684371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8822 %
Double Excitation Contribution : 5.1178 %
||T1||/||T2|| : 4.3058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.946648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103248 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.086473 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064819 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.058891 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.194815
Printed all double excitations greater than 0.045245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0135 %
Double Excitation Contribution : 10.9865 %
||T1||/||T2|| : 2.8464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.880847 |
| 3 1 | 2 3 | 12 | | 0.190707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.068326 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.084036 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.091853 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.082818 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.155961 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.073061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.188694
Printed all double excitations greater than 0.066292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5823 %
Double Excitation Contribution : 12.4177 %
||T1||/||T2|| : 2.6557
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 | 18 | | 0.307237 |
| 3 1 | 2 3 | 12 | | 0.850958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.119289 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.266535 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.115984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.187171
Printed all double excitations greater than 0.070478
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.1288771274 3.5069250298
2 0.4726650969 12.8618715540
3 0.5278294711 14.3629705360
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.243700417039690
@@ 3 2 -123.899912447562826
@@ 3 3 -123.844748073328546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4983 %
Double Excitation Contribution (+/-): 0.0659 % / 0.4357 %
||T1||/||T2|| : 14.0831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.960893 |
| 3 1 | 2 3 | 12 | | -0.260078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022488 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023640 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020445 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.014219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5882 %
Double Excitation Contribution (+/-): 0.5372 % / 1.8746 %
||T1||/||T2|| : 6.3610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.944754 |
| 3 1 | 2 2 | 7 | | -0.226544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.038966 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.035558 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | 0.034889 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.038841 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.032893 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.036104 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.032778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5884 %
Double Excitation Contribution (+/-): 0.3052 % / 2.1065 %
||T1||/||T2|| : 6.3612
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 | 18 | | 0.914898 |
| 3 1 | 2 3 | 12 | | 0.293080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.063137 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.035737 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.044170 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.043306 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.035746 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | (-) 1523 | 0.032424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197574
Printed all double excitations greater than 0.031059
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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 0.3831219704 10.4252791352
2 0.3918990668 10.6641160779
3 0.4503682696 12.2551440189
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.989455574072579
@@ 4 2 -123.980678477658572
@@ 4 3 -123.922209274890648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9093 %
Double Excitation Contribution : 19.0907 %
||T1||/||T2|| : 2.0587
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 | 12 | | 0.621152 |
| 3 2 | 1 1 | 7 | | 0.621152 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.333816 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.089088 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.089088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.179899
Printed all double excitations greater than 0.087386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6261 %
Double Excitation Contribution : 6.3739 %
||T1||/||T2|| : 3.8326
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 | 12 | | -0.669830 |
| 3 2 | 1 1 | 7 | | 0.669830 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.066424 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.053850 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.066424 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.066424 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.053850 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.066424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193521
Printed all double excitations greater than 0.050493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3438 %
Double Excitation Contribution : 84.6562 %
||T1||/||T2|| : 0.4257
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 | 12 | | 0.240436 |
| 3 2 | 1 1 | 7 | | 0.240436 |
| 4 1 | 1 3 | 5 | | 0.181326 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.851076 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.223148 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.223148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.078342
Printed all double excitations greater than 0.184018
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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 0.3776271280 10.2757568683
2 0.3798599967 10.3365163158
3 0.4284818479 11.6595841902
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.994950416442052
@@ 4 2 -123.992717547763505
@@ 4 3 -123.944095696546555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3022 %
Double Excitation Contribution (+/-): 0.6666 % / 9.0312 %
||T1||/||T2|| : 3.0515
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 | 12 | | -0.657827 |
| 3 2 | 1 1 | 7 | | 0.657827 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.251311 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.069935 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.069935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.190055
Printed all double excitations greater than 0.062283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9100 %
Double Excitation Contribution (+/-): 0.5402 % / 1.5498 %
||T1||/||T2|| : 6.8445
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 | 12 | | 0.683755 |
| 3 2 | 1 1 | 7 | | 0.683755 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.032068 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.030371 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.030371 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.032068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.2756 %
Double Excitation Contribution (+/-): 0.9881 % / 43.7363 %
||T1||/||T2|| : 1.1117
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 | 12 | | -0.514686 |
| 3 2 | 1 1 | 7 | | 0.514686 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.602257 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.166903 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.166903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.148695
Printed all double excitations greater than 0.133753
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.3725775444477364
Iter. 1: Coupled cluster CC3 energy : -124.3804149190381025
Iter. 2: Coupled cluster CC3 energy : -124.3798540377081565
Iter. 3: Coupled cluster CC3 energy : -124.3804213032480419
Iter. 4: Coupled cluster CC3 energy : -124.3805462862184470
Iter. 5: Coupled cluster CC3 energy : -124.3805497306251056
Iter. 6: Coupled cluster CC3 energy : -124.3805455894494116
Iter. 7: Coupled cluster CC3 energy : -124.3805458885035335
Iter. 8: Coupled cluster CC3 energy : -124.3805457087407120
Iter. 9: Coupled cluster CC3 energy : -124.3805457123466454
CC3 energy converged to within 0.10D-07 is -124.380545712347
Final 2-norm of the CC vector function: 1.51672609D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1001136471
Total RSTAR energy: -124.3725775444
Total CC3 energy: -124.3805457123
+--------------------------------------------+
! 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: 1937
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= 0.450367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3754724696 10.2171256313
2 0.3846562381 10.4670286824
3 0.4233795692 11.5207441249
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.005073242718183
@@ 1 2 -123.995889474294884
@@ 1 3 -123.957166143120162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6038 %
Double Excitation Contribution : 23.3962 %
||T1||/||T2|| : 1.8095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.601488 |
| 3 3 | 1 1 | 39 | | 0.601488 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.097413 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.097413 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.249151 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.128032 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.249151 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.128032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.175047
Printed all double excitations greater than 0.096739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7552 %
Double Excitation Contribution : 7.2448 %
||T1||/||T2|| : 3.5781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.877384 |
| 2 2 | 1 1 | 34 | | 0.262366 |
| 3 3 | 1 1 | 39 | | 0.262366 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.058401 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.101495 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.067573 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.075317 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.075317 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.073326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.192619
Printed all double excitations greater than 0.053832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.9509 %
Double Excitation Contribution : 63.0491 %
||T1||/||T2|| : 0.7655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | -0.180247 |
| 2 2 | 1 1 | 34 | | -0.400903 |
| 3 3 | 1 1 | 39 | | 0.400903 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.475103 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.239141 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.475103 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.239141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.121574
Printed all double excitations greater than 0.158807
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= 0.423380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375639 10.221656
2 0.384844 10.472151
3 0.423661 11.528413
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= 0.423661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375638 10.221637
2 0.384843 10.472114
3 0.423659 11.528342
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.956886912565068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7681 %
Double Excitation Contribution : 23.2319 %
||T1||/||T2|| : 1.8178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.602176 |
| 3 3 | 1 1 | 39 | | 0.602176 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.097030 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.097030 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.248043 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.127535 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.248043 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.127535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.175235
Printed all double excitations greater than 0.096399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7850 %
Double Excitation Contribution : 7.2150 %
||T1||/||T2|| : 3.5861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.877363 |
| 2 2 | 1 1 | 34 | | 0.262671 |
| 3 3 | 1 1 | 39 | | 0.262671 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.058358 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.101487 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.067560 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.075058 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.075058 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.072731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192650
Printed all double excitations greater than 0.053722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.7899 %
Double Excitation Contribution : 63.2101 %
||T1||/||T2|| : 0.7629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | -0.180806 |
| 2 2 | 1 1 | 34 | | -0.399839 |
| 3 3 | 1 1 | 39 | | 0.399839 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.475982 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.239727 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.475982 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.239727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.121309
Printed all double excitations greater than 0.159010
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= 0.384843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375865 10.227815
2 0.385106 10.479266
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= 0.385106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375865 10.227806
2 0.385105 10.479233
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 -123.995440959032962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9978 %
Double Excitation Contribution : 23.0022 %
||T1||/||T2|| : 1.8296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.603139 |
| 3 3 | 1 1 | 39 | | 0.603139 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.096519 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.096519 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.246491 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.126829 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.246491 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.126829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.175497
Printed all double excitations greater than 0.095921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8283 %
Double Excitation Contribution : 7.1717 %
||T1||/||T2|| : 3.5977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.877424 |
| 2 2 | 1 1 | 34 | | 0.262962 |
| 3 3 | 1 1 | 39 | | 0.262962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.058329 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.101492 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.067583 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.074622 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.074622 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.071912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192695
Printed all double excitations greater than 0.053560
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375912 10.229084
Converged root to diff. -0.000047 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.004633793898506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0190 %
Double Excitation Contribution : 22.9810 %
||T1||/||T2|| : 1.8307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.603228 |
| 3 3 | 1 1 | 39 | | 0.603228 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.096373 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.096373 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.246406 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.126806 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.246406 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.126806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.175521
Printed all double excitations greater than 0.095877
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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= 0.379862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3367120569 9.1624011480
2 0.3654047806 9.9431698781
3 0.3782702166 10.2932561991
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.043833655462976
@@ 1 2 -124.015140931708771
@@ 1 3 -124.002275495744712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7566 %
Double Excitation Contribution (+/-): 0.2740 % / 0.9694 %
||T1||/||T2|| : 8.9120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.954046 |
| 1 1 | 3 3 | 25 | | -0.248162 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.034972 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.026827 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.024623 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.025823 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.024623 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.025823 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024569 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9080 %
Double Excitation Contribution (+/-): 1.4959 % / 1.5961 %
||T1||/||T2|| : 5.5984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.674592 |
| 3 3 | 1 1 | 39 | | 0.674592 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.036892 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.040435 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.036892 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.040435 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.078159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6750 %
Double Excitation Contribution (+/-): 0.7990 % / 2.5260 %
||T1||/||T2|| : 5.3922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.678250 |
| 3 3 | 1 1 | 39 | | 0.678250 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.039183 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.038518 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.039183 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.038518 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.090149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196647
Printed all double excitations greater than 0.036469
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= 0.378270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336718 9.162550
2 0.365396 9.942928
3 0.378262 10.293021
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.002284144019512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7566 %
Double Excitation Contribution (+/-): 0.2740 % / 0.9694 %
||T1||/||T2|| : 8.9120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.954042 |
| 1 1 | 3 3 | 25 | | -0.248161 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.034972 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.026827 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.024625 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.025821 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.024625 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.025821 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024568 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9080 %
Double Excitation Contribution (+/-): 1.4959 % / 1.5961 %
||T1||/||T2|| : 5.5983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.674590 |
| 3 3 | 1 1 | 39 | | 0.674590 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.036891 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.040436 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.036891 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.040436 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.078159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6750 %
Double Excitation Contribution (+/-): 0.7990 % / 2.5260 %
||T1||/||T2|| : 5.3922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.678250 |
| 3 3 | 1 1 | 39 | | 0.678250 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.039183 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.038518 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.039183 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.038518 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.090149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196647
Printed all double excitations greater than 0.036469
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= 0.365396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336778 9.164193
2 0.365418 9.943522
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.015127975421862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7580 %
Double Excitation Contribution (+/-): 0.2737 % / 0.9683 %
||T1||/||T2|| : 8.9170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.954029 |
| 1 1 | 3 3 | 25 | | -0.248168 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.034970 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.026828 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.024611 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.025788 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.024611 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.025788 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024551 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9173 %
Double Excitation Contribution (+/-): 1.4891 % / 1.5936 %
||T1||/||T2|| : 5.6071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.674615 |
| 3 3 | 1 1 | 39 | | 0.674615 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.036828 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.040382 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.036828 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.040382 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.077882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.196893
Printed all double excitations greater than 0.035115
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336919 9.168035
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336919 9.168022
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.043627083553559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7629 %
Double Excitation Contribution (+/-): 0.2722 % / 0.9649 %
||T1||/||T2|| : 8.9349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.954016 |
| 1 1 | 3 3 | 25 | | -0.248263 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.034968 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.026826 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.024512 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.025675 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.024512 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.025675 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024474 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022245
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.537863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2352378490 6.4011474891
2 0.4875557999 13.2670681957
3 0.5347080182 14.5501453220
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.145307863376161
@@ 2 2 -123.892989912417235
@@ 2 3 -123.845837694196561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1949 %
Double Excitation Contribution : 5.8051 %
||T1||/||T2|| : 4.0282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.945641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.110298 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.090268 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065010 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.048606 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.059404 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.194108
Printed all double excitations greater than 0.048188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7374 %
Double Excitation Contribution : 26.2626 %
||T1||/||T2|| : 1.6756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.798955 |
| 2 1 | 2 3 | 12 | | 0.209323 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.319204 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.182210 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.168618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9196
Printed all single excitations greater than 0.171741
Printed all double excitations greater than 0.102494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4891 %
Double Excitation Contribution : 16.5109 %
||T1||/||T2|| : 2.2487
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 | 16 | | 0.295364 |
| 2 1 | 1 2 | 6 | | -0.194503 |
| 2 1 | 2 3 | 12 | | 0.828479 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.176835 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.274714 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.137024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.182745
Printed all double excitations greater than 0.081267
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= 0.534708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235246 6.401380
2 0.487598 13.268212
3 0.534716 14.550359
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.845829839040888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1950 %
Double Excitation Contribution : 5.8050 %
||T1||/||T2|| : 4.0282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.945637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.110299 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.090268 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065010 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.048597 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.059404 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.194108
Printed all double excitations greater than 0.048187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7508 %
Double Excitation Contribution : 26.2492 %
||T1||/||T2|| : 1.6762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.799037 |
| 2 1 | 2 3 | 12 | | 0.209274 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.319130 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.182149 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.168591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9196
Printed all single excitations greater than 0.171757
Printed all double excitations greater than 0.102468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4891 %
Double Excitation Contribution : 16.5109 %
||T1||/||T2|| : 2.2487
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 | 16 | | 0.295359 |
| 2 1 | 1 2 | 6 | | -0.194469 |
| 2 1 | 2 3 | 12 | | 0.828486 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.176828 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.274720 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.137023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.182745
Printed all double excitations greater than 0.081267
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= 0.487598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235388 6.405227
2 0.488170 13.283784
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= 0.488170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235386 6.405186
2 0.488164 13.283611
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.892381968699851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2114 %
Double Excitation Contribution : 5.7886 %
||T1||/||T2|| : 4.0343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.945675 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.110188 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.090230 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065002 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.048290 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.059383 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.194125
Printed all double excitations greater than 0.048119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.3351 %
Double Excitation Contribution : 25.6649 %
||T1||/||T2|| : 1.7019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.802190 |
| 2 1 | 2 3 | 12 | | 0.209302 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.314178 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.178684 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.165593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.172436
Printed all double excitations greater than 0.101321
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236045 6.423113
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236044 6.423076
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.144501989073589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2846 %
Double Excitation Contribution : 5.7154 %
||T1||/||T2|| : 4.0616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.945804 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109625 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.090024 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064991 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.059309 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.194201
Printed all double excitations greater than 0.047814
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.527829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1285629289 3.4983752536
2 0.4608349463 12.5399567823
3 0.4902893601 13.3414521510
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.251982783439971
@@ 2 2 -123.919710766005338
@@ 2 3 -123.890256352272104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3767 %
Double Excitation Contribution (+/-): 0.0862 % / 0.5371 %
||T1||/||T2|| : 12.6270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.962188 |
| 2 1 | 2 3 | 12 | | -0.253259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.025403 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024545 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021944 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1268 %
Double Excitation Contribution (+/-): 3.5518 % / 10.3214 %
||T1||/||T2|| : 2.4916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.894438 |
| 2 1 | 2 2 | 7 | | -0.216688 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.159965 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.175436 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.205909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.185609
Printed all double excitations greater than 0.074494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.4304 %
Double Excitation Contribution (+/-): 10.6749 % / 30.8948 %
||T1||/||T2|| : 1.1856
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 | 16 | | 0.224292 |
| 2 1 | 1 2 | 6 | | 0.661271 |
| 2 1 | 2 2 | 7 | | -0.173794 |
| 2 1 | 2 3 | 12 | | -0.227521 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.168329 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.297016 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.211886 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.413070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.152880
Printed all double excitations greater than 0.128949
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= 0.490289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128629 3.500167
2 0.461490 12.557783
3 0.491472 13.373631
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= 0.491472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128627 3.500125
2 0.461480 12.557511
3 0.491440 13.372754
Converged root to diff. 0.000032 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.889106047851996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3786 %
Double Excitation Contribution (+/-): 0.0858 % / 0.5355 %
||T1||/||T2|| : 12.6464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.962168 |
| 2 1 | 2 3 | 12 | | -0.253369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.025393 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024538 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021939 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0833 %
Double Excitation Contribution (+/-): 3.2817 % / 9.6350 %
||T1||/||T2|| : 2.5965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.899390 |
| 2 1 | 2 2 | 7 | | -0.218002 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.152166 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.168452 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.196549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.186637
Printed all double excitations greater than 0.071880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.4095 %
Double Excitation Contribution (+/-): 11.1824 % / 32.4082 %
||T1||/||T2|| : 1.1376
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 | 16 | | 0.231979 |
| 2 1 | 1 2 | 6 | | 0.641732 |
| 2 1 | 2 2 | 7 | | -0.169263 |
| 2 1 | 2 3 | 12 | | -0.234260 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.171401 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.304839 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.219426 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.424340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.150212
Printed all double excitations greater than 0.132046
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= 0.461480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128679 3.501529
2 0.461951 12.570317
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= 0.461951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128678 3.501511
2 0.461942 12.570089
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.918603429253665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3803 %
Double Excitation Contribution (+/-): 0.0855 % / 0.5341 %
||T1||/||T2|| : 12.6640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.962148 |
| 2 1 | 2 3 | 12 | | -0.253471 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.025365 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024528 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021924 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.015744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7859 %
Double Excitation Contribution (+/-): 3.0838 % / 9.1303 %
||T1||/||T2|| : 2.6809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.902973 |
| 2 1 | 2 2 | 7 | | -0.218976 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.146204 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.163089 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.189327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.187388
Printed all double excitations greater than 0.069897
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129155 3.514483
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129154 3.514473
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.251391217155486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3955 %
Double Excitation Contribution (+/-): 0.0829 % / 0.5216 %
||T1||/||T2|| : 12.8233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.961971 |
| 2 1 | 2 3 | 12 | | -0.254391 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.025165 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024463 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021825 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.019270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015549
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.537863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2352378490 6.4011474891
2 0.4875557999 13.2670681957
3 0.5347080182 14.5501453220
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.145307863376161
@@ 3 2 -123.892989912417235
@@ 3 3 -123.845837694196547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1949 %
Double Excitation Contribution : 5.8051 %
||T1||/||T2|| : 4.0282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.945641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.048606 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.110298 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.090268 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065010 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.059404 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.194108
Printed all double excitations greater than 0.048188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7374 %
Double Excitation Contribution : 26.2626 %
||T1||/||T2|| : 1.6756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.798955 |
| 3 1 | 2 3 | 12 | | 0.209323 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.182210 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.319204 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.168618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9196
Printed all single excitations greater than 0.171741
Printed all double excitations greater than 0.102494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4891 %
Double Excitation Contribution : 16.5109 %
||T1||/||T2|| : 2.2487
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 | 18 | | 0.295364 |
| 3 1 | 1 2 | 6 | | -0.194503 |
| 3 1 | 2 3 | 12 | | 0.828479 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.176835 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.274714 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.137024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.182745
Printed all double excitations greater than 0.081267
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= 0.534708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235246 6.401380
2 0.487598 13.268212
3 0.534716 14.550359
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.845829839040874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1950 %
Double Excitation Contribution : 5.8050 %
||T1||/||T2|| : 4.0282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.945637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.048597 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.110299 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.090268 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065010 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.059404 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.194108
Printed all double excitations greater than 0.048187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7508 %
Double Excitation Contribution : 26.2492 %
||T1||/||T2|| : 1.6762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.799037 |
| 3 1 | 2 3 | 12 | | 0.209274 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.182149 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.319130 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.168591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9196
Printed all single excitations greater than 0.171757
Printed all double excitations greater than 0.102468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4891 %
Double Excitation Contribution : 16.5109 %
||T1||/||T2|| : 2.2487
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 | 18 | | 0.295359 |
| 3 1 | 1 2 | 6 | | -0.194469 |
| 3 1 | 2 3 | 12 | | 0.828486 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.176828 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.274720 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.137023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.182745
Printed all double excitations greater than 0.081267
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= 0.487598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235388 6.405227
2 0.488170 13.283784
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= 0.488170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235386 6.405186
2 0.488164 13.283611
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.892381968699851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2114 %
Double Excitation Contribution : 5.7886 %
||T1||/||T2|| : 4.0343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.945675 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.048290 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.110188 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.090230 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065002 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.059383 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.194125
Printed all double excitations greater than 0.048119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.3351 %
Double Excitation Contribution : 25.6649 %
||T1||/||T2|| : 1.7019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.802190 |
| 3 1 | 2 3 | 12 | | 0.209302 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.178684 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.314178 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.165593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.172436
Printed all double excitations greater than 0.101321
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236045 6.423113
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236044 6.423076
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.144501989073589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2846 %
Double Excitation Contribution : 5.7154 %
||T1||/||T2|| : 4.0616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.945804 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109625 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.090024 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064991 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.059309 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.194201
Printed all double excitations greater than 0.047814
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.527829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1285629289 3.4983752536
2 0.4608349463 12.5399567823
3 0.4902893601 13.3414521510
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.251982783439971
@@ 3 2 -123.919710766005338
@@ 3 3 -123.890256352272104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3767 %
Double Excitation Contribution (+/-): 0.0862 % / 0.5371 %
||T1||/||T2|| : 12.6270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.962188 |
| 3 1 | 2 3 | 12 | | -0.253259 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.025403 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024545 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021944 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1268 %
Double Excitation Contribution (+/-): 3.5518 % / 10.3214 %
||T1||/||T2|| : 2.4916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.894438 |
| 3 1 | 2 2 | 7 | | -0.216688 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.175436 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.159965 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.205909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.185609
Printed all double excitations greater than 0.074494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.4304 %
Double Excitation Contribution (+/-): 10.6749 % / 30.8948 %
||T1||/||T2|| : 1.1856
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 | 18 | | 0.224292 |
| 3 1 | 1 2 | 6 | | 0.661271 |
| 3 1 | 2 2 | 7 | | -0.173794 |
| 3 1 | 2 3 | 12 | | -0.227521 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.211886 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.168329 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.297016 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.413070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.152880
Printed all double excitations greater than 0.128949
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= 0.490289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128629 3.500167
2 0.461490 12.557783
3 0.491472 13.373631
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= 0.491472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128627 3.500125
2 0.461480 12.557511
3 0.491440 13.372754
Converged root to diff. 0.000032 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.889106047851996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3786 %
Double Excitation Contribution (+/-): 0.0858 % / 0.5355 %
||T1||/||T2|| : 12.6464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.962168 |
| 3 1 | 2 3 | 12 | | -0.253369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.025393 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024538 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021939 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0833 %
Double Excitation Contribution (+/-): 3.2817 % / 9.6350 %
||T1||/||T2|| : 2.5965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.899390 |
| 3 1 | 2 2 | 7 | | -0.218002 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.168452 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.152166 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.196549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.186637
Printed all double excitations greater than 0.071880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.4095 %
Double Excitation Contribution (+/-): 11.1824 % / 32.4082 %
||T1||/||T2|| : 1.1376
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 | 18 | | 0.231979 |
| 3 1 | 1 2 | 6 | | 0.641732 |
| 3 1 | 2 2 | 7 | | -0.169263 |
| 3 1 | 2 3 | 12 | | -0.234260 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.219426 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.171401 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.304839 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.424340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.150212
Printed all double excitations greater than 0.132046
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= 0.461480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128679 3.501529
2 0.461951 12.570317
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= 0.461951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128678 3.501511
2 0.461942 12.570089
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.918603429253665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3803 %
Double Excitation Contribution (+/-): 0.0855 % / 0.5341 %
||T1||/||T2|| : 12.6640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.962148 |
| 3 1 | 2 3 | 12 | | -0.253471 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.025365 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024528 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021924 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.015744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7859 %
Double Excitation Contribution (+/-): 3.0838 % / 9.1303 %
||T1||/||T2|| : 2.6809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.902973 |
| 3 1 | 2 2 | 7 | | -0.218976 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.163089 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.146204 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.189327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.187388
Printed all double excitations greater than 0.069897
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129155 3.514483
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129154 3.514473
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.251391217155486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3955 %
Double Excitation Contribution (+/-): 0.0829 % / 0.5216 %
||T1||/||T2|| : 12.8233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.961971 |
| 3 1 | 2 3 | 12 | | -0.254391 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.025165 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024463 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021825 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.019270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015549
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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= 0.450368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3754726332 10.2171300820
2 0.3881866834 10.5630969885
3 0.4233801836 11.5207608423
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.005073079158535
@@ 4 2 -123.992359028899713
@@ 4 3 -123.957165528767433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9700 %
Double Excitation Contribution : 33.0300 %
||T1||/||T2|| : 1.4239
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 | 12 | | 0.562396 |
| 3 2 | 1 1 | 7 | | 0.562396 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.465912 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.119710 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.119710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.163670
Printed all double excitations greater than 0.114943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6954 %
Double Excitation Contribution : 10.3046 %
||T1||/||T2|| : 2.9503
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 | 12 | | -0.654309 |
| 3 2 | 1 1 | 7 | | 0.654309 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.098602 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.073944 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.098602 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.098602 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.073944 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.098602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.189415
Printed all double excitations greater than 0.064202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.2970 %
Double Excitation Contribution : 74.7030 %
||T1||/||T2|| : 0.5819
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 | 12 | | 0.331711 |
| 3 2 | 1 1 | 7 | | 0.331711 |
| 4 1 | 1 3 | 5 | | 0.149140 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.786218 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.197871 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.197871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.100592
Printed all double excitations greater than 0.172862
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= 0.423380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375638 10.221626
2 0.388279 10.565597
3 0.423660 11.528387
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= 0.423660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375636 10.221585
2 0.388278 10.565575
3 0.423658 11.528308
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.956888179608242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.1877 %
Double Excitation Contribution : 32.8123 %
||T1||/||T2|| : 1.4310
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 | 12 | | 0.563350 |
| 3 2 | 1 1 | 7 | | 0.563350 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.464086 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.119308 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.119308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.163936
Printed all double excitations greater than 0.114564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7591 %
Double Excitation Contribution : 10.2409 %
||T1||/||T2|| : 2.9605
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 | 12 | | -0.654560 |
| 3 2 | 1 1 | 7 | | 0.654560 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.098087 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.073700 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.098087 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.098087 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.073700 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.098087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.189483
Printed all double excitations greater than 0.064003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.1590 %
Double Excitation Contribution : 74.8410 %
||T1||/||T2|| : 0.5798
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 | 12 | | 0.330648 |
| 3 2 | 1 1 | 7 | | 0.330648 |
| 4 1 | 1 3 | 5 | | 0.149525 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.787262 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.198253 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.198253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.100317
Printed all double excitations greater than 0.173021
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= 0.388278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375847 10.227307
2 0.388395 10.568762
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= 0.388395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375846 10.227290
2 0.388395 10.568753
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.992151157230126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.4590 %
Double Excitation Contribution : 32.5410 %
||T1||/||T2|| : 1.4398
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 | 12 | | 0.564539 |
| 3 2 | 1 1 | 7 | | 0.564539 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.461820 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.118803 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.118803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.164267
Printed all double excitations greater than 0.114089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8401 %
Double Excitation Contribution : 10.1599 %
||T1||/||T2|| : 2.9737
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 | 12 | | -0.654876 |
| 3 2 | 1 1 | 7 | | 0.654876 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.097444 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.073353 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.097444 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.097444 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.073353 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.097444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.189568
Printed all double excitations greater than 0.063749
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375915 10.229164
Converged root to diff. -0.000069 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.004630828860499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.4968 %
Double Excitation Contribution : 32.5032 %
||T1||/||T2|| : 1.4410
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 | 12 | | 0.564704 |
| 3 2 | 1 1 | 7 | | 0.564704 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.461634 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.118782 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.118782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.164313
Printed all double excitations greater than 0.114023
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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= 0.428482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3635957217 9.8939428794
2 0.3781634894 10.2903520033
3 0.4026154920 10.9557248422
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.016949990679223
@@ 4 2 -124.002382222982462
@@ 4 3 -123.977930220326797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1364 %
Double Excitation Contribution (+/-): 1.5385 % / 28.3251 %
||T1||/||T2|| : 1.5325
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 | 12 | | -0.578863 |
| 3 2 | 1 1 | 7 | | 0.578863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.473334 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.128262 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.128262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.167495
Printed all double excitations greater than 0.109295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6380 %
Double Excitation Contribution (+/-): 0.8056 % / 2.5564 %
||T1||/||T2|| : 5.3614
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 | 12 | | 0.678095 |
| 3 2 | 1 1 | 7 | | 0.678095 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.048778 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.039401 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.038782 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.042346 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.042346 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.039401 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.038782 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.048778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196609
Printed all double excitations greater than 0.036671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9181 %
Double Excitation Contribution (+/-): 1.1658 % / 16.9161 %
||T1||/||T2|| : 2.1285
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 | 12 | | -0.625207 |
| 3 2 | 1 1 | 7 | | 0.625207 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.341851 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.091930 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.091930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.181017
Printed all double excitations greater than 0.085046
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= 0.402615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363852 9.900929
2 0.378212 10.291683
3 0.402842 10.961895
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= 0.402842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363851 9.900889
2 0.378214 10.291717
3 0.402841 10.961873
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.977704275498382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.4915 %
Double Excitation Contribution (+/-): 1.5218 % / 27.9867 %
||T1||/||T2|| : 1.5456
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 | 12 | | -0.580329 |
| 3 2 | 1 1 | 7 | | 0.580329 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.470339 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.127506 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.127506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.167918
Printed all double excitations greater than 0.108643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6570 %
Double Excitation Contribution (+/-): 0.8020 % / 2.5410 %
||T1||/||T2|| : 5.3771
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 | 12 | | 0.678170 |
| 3 2 | 1 1 | 7 | | 0.678170 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.048508 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.039286 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.038683 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.042085 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.042085 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.039286 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.038683 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.048508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196629
Printed all double excitations greater than 0.036568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7530 %
Double Excitation Contribution (+/-): 1.1634 % / 17.0836 %
||T1||/||T2|| : 2.1167
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 | 12 | | -0.624592 |
| 3 2 | 1 1 | 7 | | 0.624592 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.344251 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.092632 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.092632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.180835
Printed all double excitations greater than 0.085433
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= 0.378214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364087 9.907306
2 0.378266 10.293132
Converged root to diff. -0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.002280073101275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.8131 %
Double Excitation Contribution (+/-): 1.5052 % / 27.6817 %
||T1||/||T2|| : 1.5576
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 | 12 | | -0.581660 |
| 3 2 | 1 1 | 7 | | 0.581660 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.467647 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.126819 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.126819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.168301
Printed all double excitations greater than 0.108050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6753 %
Double Excitation Contribution (+/-): 0.7986 % / 2.5261 %
||T1||/||T2|| : 5.3924
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 | 12 | | 0.678247 |
| 3 2 | 1 1 | 7 | | 0.678247 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.048266 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.039172 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.038566 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.041838 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.041838 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.039172 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.038566 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.048266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196647
Printed all double excitations greater than 0.036468
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.364087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364225 9.911068
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.364225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364225 9.911070
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.016320574494031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.9998 %
Double Excitation Contribution (+/-): 1.4965 % / 27.5037 %
||T1||/||T2|| : 1.5647
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 | 12 | | -0.582435 |
| 3 2 | 1 1 | 7 | | 0.582435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.466061 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.126411 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.126411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.168523
Printed all double excitations greater than 0.107704
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1001136471
Total MP2 energy: -124.3566257813
Total CC2 energy: -124.3631181525
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3806022 | 10.35671 | 83532.516 | 94.41 |
| ^1A1 | 2 | 0.3839079 | 10.44667 | 84258.042 | 95.34 |
| ^1A1 | 3 | 0.4353718 | 11.84707 | 95553.065 | 93.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3356108 | 9.13243 | 73658.058 | 99.41 |
| ^3A1 | 2 | 0.3592859 | 9.77667 | 78854.146 | 98.10 |
| ^3A1 | 3 | 0.3710362 | 10.09641 | 81433.025 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2370280 | 6.44986 | 52021.638 | 97.33 |
| ^1B1 | 2 | 0.4984189 | 13.56267 | 109390.298 | 93.47 |
| ^1B1 | 3 | 0.5466074 | 14.87394 | 119966.448 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1203593 | 3.27514 | 26415.823 | 99.71 |
| ^3B1 | 2 | 0.4649724 | 12.65254 | 102049.644 | 97.91 |
| ^3B1 | 3 | 0.5257110 | 14.30532 | 115380.220 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2370280 | 6.44986 | 52021.638 | 97.33 |
| ^1B2 | 2 | 0.4984189 | 13.56267 | 109390.298 | 93.47 |
| ^1B2 | 3 | 0.5466074 | 14.87394 | 119966.448 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1203593 | 3.27514 | 26415.823 | 99.71 |
| ^3B2 | 2 | 0.4649724 | 12.65254 | 102049.644 | 97.91 |
| ^3B2 | 3 | 0.5257110 | 14.30532 | 115380.220 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3806024 | 10.35672 | 83532.579 | 92.71 |
| ^1A2 | 2 | 0.3811012 | 10.37029 | 83642.055 | 93.39 |
| ^1A2 | 3 | 0.7550172 | 20.54506 | 165707.127 | 91.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3710399 | 10.09651 | 81433.843 | 97.87 |
| ^3A2 | 2 | 0.3797724 | 10.33413 | 83350.410 | 97.64 |
| ^3A2 | 3 | 0.7561807 | 20.57672 | 165962.480 | 97.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9825160010
2 ^1A1 -123.9792102600
3 ^1A1 -123.9277463502
1 ^3A1 -124.0275073424
2 ^3A1 -124.0038322246
3 ^3A1 -123.9920819872
1 ^1B1 -124.1260901291
2 ^1B1 -123.8646992785
3 ^1B1 -123.8165107893
1 ^3B1 -124.2427588051
2 ^3B1 -123.8981457591
3 ^3B1 -123.8374071840
1 ^1B2 -124.1260901291
2 ^1B2 -123.8646992785
3 ^1B2 -123.8165107893
1 ^3B2 -124.2427588051
2 ^3B2 -123.8981457591
3 ^3B2 -123.8374071840
1 ^1A2 -123.9825157125
2 ^1A2 -123.9820169036
3 ^1A2 -123.6081009197
1 ^3A2 -123.9920782591
2 ^3A2 -123.9833457386
3 ^3A2 -123.6069374492
Total SCF energy: -124.1001136471
Total RSTAR energy: -124.3631181525
Total CCSD energy: -124.3725775444
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3831221 | 10.42528 | 84085.585 | 86.61 |
| ^1A1 | 2 | 0.3943825 | 10.73169 | 86556.961 | 94.70 |
| ^1A1 | 3 | 0.4503675 | 12.25512 | 98844.239 | 24.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3438289 | 9.35606 | 75461.712 | 99.06 |
| ^3A1 | 2 | 0.3653904 | 9.94278 | 80193.926 | 98.03 |
| ^3A1 | 3 | 0.3798615 | 10.33656 | 83369.965 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2378646 | 6.47263 | 52205.255 | 94.88 |
| ^1B1 | 2 | 0.5038560 | 13.71062 | 110583.608 | 89.01 |
| ^1B1 | 3 | 0.5378626 | 14.63599 | 118047.205 | 87.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1288771 | 3.50693 | 28285.260 | 99.50 |
| ^3B1 | 2 | 0.4726651 | 12.86187 | 103737.997 | 97.59 |
| ^3B1 | 3 | 0.5278295 | 14.36297 | 115845.178 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2378646 | 6.47263 | 52205.255 | 94.88 |
| ^1B2 | 2 | 0.5038560 | 13.71062 | 110583.608 | 89.01 |
| ^1B2 | 3 | 0.5378626 | 14.63599 | 118047.205 | 87.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1288771 | 3.50693 | 28285.260 | 99.50 |
| ^3B2 | 2 | 0.4726651 | 12.86187 | 103737.997 | 97.59 |
| ^3B2 | 3 | 0.5278295 | 14.36297 | 115845.178 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3831220 | 10.42528 | 84085.552 | 80.91 |
| ^1A2 | 2 | 0.3918991 | 10.66412 | 86011.902 | 93.63 |
| ^1A2 | 3 | 0.4503683 | 12.25514 | 98844.409 | 15.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3776271 | 10.27576 | 82879.574 | 90.30 |
| ^3A2 | 2 | 0.3798600 | 10.33652 | 83369.632 | 97.91 |
| ^3A2 | 3 | 0.4284818 | 11.65958 | 94040.895 | 55.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9894554271
2 ^1A1 -123.9781950092
3 ^1A1 -123.9222100504
1 ^3A1 -124.0287486842
2 ^3A1 -124.0071871293
3 ^3A1 -123.9927160291
1 ^1B1 -124.1347128988
2 ^1B1 -123.8687215505
3 ^1B1 -123.8347148997
1 ^3B1 -124.2437004170
2 ^3B1 -123.8999124476
3 ^3B1 -123.8447480733
1 ^1B2 -124.1347128988
2 ^1B2 -123.8687215505
3 ^1B2 -123.8347148997
1 ^3B2 -124.2437004170
2 ^3B2 -123.8999124476
3 ^3B2 -123.8447480733
1 ^1A2 -123.9894555741
2 ^1A2 -123.9806784777
3 ^1A2 -123.9222092749
1 ^3A2 -123.9949504164
2 ^3A2 -123.9927175478
3 ^3A2 -123.9440956965
Total SCF energy: -124.1001136471
Total RSTAR energy: -124.3725775444
Total CC3 energy: -124.3805457123
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3759119 | 10.22908 | 82503.129 | 77.02 |
| ^1A1 | 2 | 0.3851048 | 10.47923 | 84520.723 | 92.83 |
| ^1A1 | 3 | 0.4236588 | 11.52834 | 92982.358 | 36.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3369186 | 9.16802 | 73945.091 | 98.76 |
| ^3A1 | 2 | 0.3654177 | 9.94352 | 80199.922 | 96.92 |
| ^3A1 | 3 | 0.3782616 | 10.29302 | 83018.818 | 96.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2360437 | 6.42308 | 51805.609 | 94.28 |
| ^1B1 | 2 | 0.4881637 | 13.28361 | 107139.557 | 74.34 |
| ^1B1 | 3 | 0.5347159 | 14.55036 | 117356.568 | 83.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1291545 | 3.51447 | 28346.135 | 99.40 |
| ^3B1 | 2 | 0.4619423 | 12.57009 | 101384.611 | 87.79 |
| ^3B1 | 3 | 0.4914397 | 13.37275 | 107858.538 | 56.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2360437 | 6.42308 | 51805.609 | 94.28 |
| ^1B2 | 2 | 0.4881637 | 13.28361 | 107139.557 | 74.34 |
| ^1B2 | 3 | 0.5347159 | 14.55036 | 117356.568 | 83.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1291545 | 3.51447 | 28346.135 | 99.40 |
| ^3B2 | 2 | 0.4619423 | 12.57009 | 101384.611 | 87.79 |
| ^3B2 | 3 | 0.4914397 | 13.37275 | 107858.538 | 56.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3759149 | 10.22916 | 82503.780 | 67.50 |
| ^1A2 | 2 | 0.3883946 | 10.56875 | 85242.751 | 89.84 |
| ^1A2 | 3 | 0.4236575 | 11.52831 | 92982.080 | 25.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3642251 | 9.91107 | 79938.177 | 71.00 |
| ^3A2 | 2 | 0.3782656 | 10.29313 | 83019.711 | 96.68 |
| ^3A2 | 3 | 0.4028414 | 10.96187 | 88413.475 | 81.75 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0046337939
2 ^1A1 -123.9954409590
3 ^1A1 -123.9568869126
1 ^3A1 -124.0436270836
2 ^3A1 -124.0151279754
3 ^3A1 -124.0022841440
1 ^1B1 -124.1445019891
2 ^1B1 -123.8923819687
3 ^1B1 -123.8458298390
1 ^3B1 -124.2513912172
2 ^3B1 -123.9186034293
3 ^3B1 -123.8891060479
1 ^1B2 -124.1445019891
2 ^1B2 -123.8923819687
3 ^1B2 -123.8458298390
1 ^3B2 -124.2513912172
2 ^3B2 -123.9186034293
3 ^3B2 -123.8891060479
1 ^1A2 -124.0046308289
2 ^1A2 -123.9921511572
3 ^1A2 -123.9568881796
1 ^3A2 -124.0163205745
2 ^3A2 -124.0022800731
3 ^3A2 -123.9777042755
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 954.756 141.372
Date and time (Linux) : Wed Oct 9 15:41:01 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 minutes 55 seconds
Total wall time used in DALTON: 2 minutes 21 seconds
Date and time (Linux) : Wed Oct 9 15:41:01 2019
Host name : nazare063.cluster
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