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BSE-PES/Data/diatomics/BF/DZ/bf_bf-20.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:31:45 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.73376514 Isotope 1
5 : 0.00000000 0.00000000 -1.26623486 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 -1.2662348621
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7337651379
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 : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.807400 0.000000 1.000000 0.000000
IC 7.807400 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 64730.77 MHz ( 2.159186 cm-1)
@ Nuclear repulsion energy : 22.500000000000 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 0.27271193 0.69316454 2.31214804
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: 0.07 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
-26.386388 -7.721805 -1.774466 -0.789546 -0.372247
-0.140648
Huckel EWMO eigenvalues for symmetry : 2
-0.790918 -0.248982
Huckel EWMO eigenvalues for symmetry : 3
-0.790918 -0.248982
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:31:45 2019
Host name : nazare077.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
-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 -123.782568101 2.10D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.998032
@ MULPOP B 0.12; F -0.12;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.021838723 5.29D-01 -2.39D-01 5 1 1 0
Virial theorem: -V/T = 1.988339
@ MULPOP B -0.12; F 0.12;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.037182410 1.67D-01 -1.53D-02 5 1 1 0
Virial theorem: -V/T = 1.994824
@ MULPOP B -0.21; F 0.21;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.039073452 5.72D-02 -1.89D-03 5 1 1 0
Virial theorem: -V/T = 1.992578
@ MULPOP B -0.19; F 0.19;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.039278079 8.38D-03 -2.05D-04 5 1 1 0
Virial theorem: -V/T = 1.993169
@ MULPOP B -0.20; F 0.20;
-----------------------------------------------------------------------------
@ 6 -124.039287166 1.14D-03 -9.09D-06 5 1 1 0
Virial theorem: -V/T = 1.993115
@ MULPOP B -0.20; F 0.20;
-----------------------------------------------------------------------------
@ 7 -124.039287284 1.16D-04 -1.18D-07 5 1 1 0
Virial theorem: -V/T = 1.993125
@ MULPOP B -0.20; F 0.20;
-----------------------------------------------------------------------------
@ 8 -124.039287285 1.32D-05 -1.21D-09 5 1 1 0
Virial theorem: -V/T = 1.993124
@ MULPOP B -0.20; F 0.20;
-----------------------------------------------------------------------------
@ 9 -124.039287285 2.19D-06 -2.56D-11 5 1 1 0
Virial theorem: -V/T = 1.993124
@ MULPOP B -0.20; F 0.20;
-----------------------------------------------------------------------------
@ 10 -124.039287285 3.21D-07 -8.24D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.039287285328 3.21D-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 -26.42608925 -7.67656196 -1.82485395 -0.94266263 -0.37745697
0.24367908 0.46278864 0.84961139 0.88475161 1.32767657
1.72999686 1.92443077 2.38886031 3.87390762 4.79802092
7.99379512
2 B1 -0.83053017 0.14262034 0.49915037 1.12293852 1.47313301
4.15390151
3 B2 -0.83053017 0.14262034 0.49915037 1.12293852 1.47313301
4.15390151
4 A2 0.88475161 3.87390762
E(LUMO) : 0.14262034 au (symmetry 3)
- E(HOMO) : -0.37745697 au (symmetry 1)
------------------------------------------
gap : 0.52007731 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.031 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.039287285328
@ Nuclear repulsion: 22.500000000000
@ Electronic energy: -146.539287285328
@ Final gradient norm: 0.000000320803
Date and time (Linux) : Wed Oct 9 15:31:45 2019
Host name : nazare077.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 1.0043 -0.0244 -0.0043 -0.0330 -0.0948 0.4756
2 B :s 0.0005 0.0234 0.3397 -0.5071 0.6293 -0.2965 2.1337
3 B :s -0.0001 -0.0093 -0.1741 0.2837 0.2778 1.1097 -3.1214
4 B :pz 0.0001 0.0178 0.3171 -0.4486 -0.5816 0.1377 -0.8748
5 B :pz 0.0003 -0.0087 -0.1558 0.2512 0.1415 1.1271 0.8955
6 B :dxx 0.0001 -0.0024 -0.0178 0.0205 0.0134 -0.0402 0.1991
7 B :dyy 0.0001 -0.0024 -0.0178 0.0205 0.0134 -0.0402 0.1991
8 B :dzz -0.0001 0.0016 0.0394 -0.0484 -0.0356 0.0077 0.1714
9 F :s 1.0007 0.0002 0.0039 -0.0084 -0.0067 0.0324 -0.0284
10 F :s 0.0052 0.0083 0.9500 0.2421 -0.1366 -0.1887 -0.0619
11 F :s -0.0025 -0.0184 -0.2310 0.3129 0.0464 -0.8154 0.2567
12 F :pz -0.0015 -0.0068 -0.1873 0.9238 0.1514 -0.0218 0.1206
13 F :pz 0.0012 0.0088 0.1026 -0.1637 -0.0467 0.0136 -0.1672
14 F :dxx -0.0008 0.0001 0.0009 0.0014 0.0021 0.0173 -0.0094
15 F :dyy -0.0008 0.0001 0.0009 0.0014 0.0021 0.0173 -0.0094
16 F :dzz -0.0006 0.0014 0.0167 -0.0205 -0.0058 0.0074 -0.0049
Orbital 8 9 10 11 12 13 14
1 B :s -0.0670 0.0000 0.9759 -0.3589 -0.2276 -1.0239 -0.0000
2 B :s -0.1794 0.0000 4.4812 0.1722 -1.6853 -2.8439 0.0000
3 B :s -0.5357 0.0000 -2.4669 1.6004 0.4417 1.9718 -0.0000
4 B :pz 0.3888 0.0000 1.6202 -1.3922 -1.7119 -2.4215 -0.0000
5 B :pz -0.7337 -0.0000 -1.1572 0.8405 0.5939 0.6869 0.0000
6 B :dxx 0.3575 0.4977 -0.2941 -0.5175 0.4252 -0.2117 0.0775
7 B :dyy 0.3575 -0.4977 -0.2941 -0.5175 0.4252 -0.2117 -0.0775
8 B :dzz -0.4957 0.0000 -0.2758 -0.9979 -0.5525 -0.6843 -0.0000
9 F :s -0.0517 -0.0000 -0.0510 0.2919 0.1076 -0.6777 0.0000
10 F :s -0.2842 -0.0000 -0.4967 1.3000 0.5949 -2.5428 0.0000
11 F :s 1.1419 -0.0000 -0.3474 -0.4687 1.0298 5.8157 0.0000
12 F :pz 0.5308 -0.0000 -0.3963 0.1947 -1.3002 -0.1176 0.0000
13 F :pz -0.4968 0.0000 1.8228 -0.8833 0.8911 -1.3961 -0.0000
14 F :dxx -0.0117 0.0166 -0.0388 0.0644 0.0304 -0.0641 -0.5034
15 F :dyy -0.0117 -0.0166 -0.0388 0.0644 0.0304 -0.0641 0.5034
16 F :dzz -0.0073 -0.0000 0.0208 0.0754 -0.0025 -0.2550 0.0000
Orbital 15
1 B :s -1.1457
2 B :s -4.2260
3 B :s 2.3249
4 B :pz -2.5683
5 B :pz 1.2209
6 B :dxx 0.1703
7 B :dyy 0.1703
8 B :dzz -0.2464
9 F :s -0.3589
10 F :s -1.3277
11 F :s 3.5452
12 F :pz -0.1180
13 F :pz -1.4083
14 F :dxx -0.3244
15 F :dyy -0.3244
16 F :dzz 0.6397
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.2791 -0.4964 1.7585 0.4147 -0.3894 0.5814
2 B :px 0.1088 -0.6416 -1.6901 0.0040 -0.1926 -0.2347
3 B :dxz -0.0585 -0.0135 -0.0488 1.3094 -0.3845 0.4558
4 F :px -0.9277 0.3391 -0.1785 -0.3499 -1.3011 0.1185
5 F :px 0.0440 0.1726 -0.0382 -0.5924 2.0898 -0.5608
6 F :dxz 0.0265 0.0045 -0.0343 -0.0318 0.0514 1.0531
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.2791 -0.4964 1.7585 0.4147 -0.3894 0.5814
2 B :py 0.1088 -0.6416 -1.6901 0.0040 -0.1926 -0.2347
3 B :dyz -0.0585 -0.0135 -0.0488 1.3094 -0.3845 0.4558
4 F :py -0.9277 0.3391 -0.1785 -0.3499 -1.3011 0.1185
5 F :py 0.0440 0.1726 -0.0382 -0.5924 2.0898 -0.5608
6 F :dyz 0.0265 0.0045 -0.0343 -0.0318 0.0514 1.0531
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9954 -0.1549
2 F :dxy -0.0333 1.0069
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 15:31:45 2019
Host name : nazare077.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -124.2912009113349825
Iter. 1: Coupled cluster CC2 energy : -124.2909907895411123
Iter. 2: Coupled cluster CC2 energy : -124.2936054707707427
Iter. 3: Coupled cluster CC2 energy : -124.2942722569780898
Iter. 4: Coupled cluster CC2 energy : -124.2942516347377619
Iter. 5: Coupled cluster CC2 energy : -124.2942481832167232
Iter. 6: Coupled cluster CC2 energy : -124.2942492116671076
Iter. 7: Coupled cluster CC2 energy : -124.2942492081252084
CC2 energy converged to within 0.10D-07 is -124.294249208125
Final 2-norm of the CC vector function: 7.25426900D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0392872853
Total MP2 energy: -124.2912009113
Total CC2 energy: -124.2942492081
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3818781736 10.3914337031
2 0.5739249177 15.6172914429
3 0.5893387197 16.0367223317
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.912371034528149
@@ 1 2 -123.720324290437333
@@ 1 3 -123.704910488421419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6857 %
Double Excitation Contribution : 2.3143 %
||T1||/||T2|| : 6.4968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.983709 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.044571 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.096596 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.031021 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.035953 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.031022 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.035953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2020 %
Double Excitation Contribution : 3.7980 %
||T1||/||T2|| : 5.0328
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 | 56 | | 0.671071 |
| 3 3 | 1 1 | 61 | | -0.671075 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.067967 |
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.041964 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.067969 |
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.041964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5217 %
Double Excitation Contribution : 2.4783 %
||T1||/||T2|| : 6.2730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.934557 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.048188 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.033862 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.071570 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.071567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.197506
Printed all double excitations greater than 0.031485
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3439114289 9.3583060255
2 0.4786853001 13.0256896156
3 0.5341893752 14.5360323295
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.950337779241806
@@ 1 2 -123.815563908066125
@@ 1 3 -123.760059832924895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5248 %
Double Excitation Contribution (+/-): 0.1112 % / 0.3640 %
||T1||/||T2|| : 14.4717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.985347 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.032744 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.020014 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.016732 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.016732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.013787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8088 %
Double Excitation Contribution (+/-): 0.0344 % / 0.1568 %
||T1||/||T2|| : 22.8466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.988442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.009958 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.009248 |
| 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | 0.009815 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.016154 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.016154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199809
Printed all double excitations greater than 0.008746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8197 %
Double Excitation Contribution (+/-): 0.5732 % / 0.6071 %
||T1||/||T2|| : 9.1501
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 | 56 | | 0.668095 |
| 3 3 | 1 1 | 61 | | 0.668069 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.047710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021728
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2731696668 7.4333247566
2 0.5328261404 14.4989368232
3 0.6618608910 18.0101509995
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.021079541368366
@@ 2 2 -123.761423067738079
@@ 2 3 -123.632388317090118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6363 %
Double Excitation Contribution : 2.3637 %
||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 1 | 1 5 | 21 | | 0.972099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051023 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.055628 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054687 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.043400 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.045339 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.031890 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.043400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.030748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4932 %
Double Excitation Contribution : 2.5068 %
||T1||/||T2|| : 6.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.971837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.124444 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.033068 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.038713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9074 %
Double Excitation Contribution : 5.0926 %
||T1||/||T2|| : 4.3170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.939991 |
| 2 1 | 2 4 | 17 | | 0.216978 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.056932 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.099407 |
| 2 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.047175 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.086953 |
| 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.047361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194841
Printed all double excitations greater than 0.045134
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1591135361 4.3296995643
2 0.4997224894 13.5981406573
3 0.6395567962 17.4032257049
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.135135672006825
@@ 2 2 -123.794526718730793
@@ 2 3 -123.654692411946158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7367 %
Double Excitation Contribution (+/-): 0.0528 % / 0.2105 %
||T1||/||T2|| : 19.4636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.952059 |
| 2 1 | 2 5 | 22 | | -0.296176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.020213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199737
Printed all double excitations greater than 0.010262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7315 %
Double Excitation Contribution (+/-): 0.0472 % / 0.2213 %
||T1||/||T2|| : 19.2724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.290824 |
| 2 1 | 2 5 | 22 | | 0.954385 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013455 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.010776 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014920 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.018709 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.013080 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017556 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.010454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199731
Printed all double excitations greater than 0.010364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2970 %
Double Excitation Contribution (+/-): 0.5579 % / 1.1450 %
||T1||/||T2|| : 7.5974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.948696 |
| 2 1 | 2 4 | 17 | | 0.270685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.040193 |
| 2 1 1 1 | 3 6 2 3 | 8 28 | (+) 1034 | -0.026623 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.037558 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.043038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198290
Printed all double excitations greater than 0.026100
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2731696668 7.4333247566
2 0.5328261404 14.4989368232
3 0.6618608910 18.0101509995
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.021079541368351
@@ 3 2 -123.761423067738050
@@ 3 3 -123.632388317090118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6363 %
Double Excitation Contribution : 2.3637 %
||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 | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.972099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051023 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.055628 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054687 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.043400 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.045339 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.031890 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.043400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.030748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4932 %
Double Excitation Contribution : 2.5068 %
||T1||/||T2|| : 6.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.971837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.124444 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.033068 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.038713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9074 %
Double Excitation Contribution : 5.0926 %
||T1||/||T2|| : 4.3170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.939991 |
| 3 1 | 2 4 | 17 | | 0.216978 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.056932 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.086953 |
| 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.047361 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.099407 |
| 3 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.047175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194841
Printed all double excitations greater than 0.045134
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1591135361 4.3296995643
2 0.4997224894 13.5981406573
3 0.6395567962 17.4032257049
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.135135672006825
@@ 3 2 -123.794526718730779
@@ 3 3 -123.654692411946158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7367 %
Double Excitation Contribution (+/-): 0.0528 % / 0.2105 %
||T1||/||T2|| : 19.4636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.952059 |
| 3 1 | 2 5 | 22 | | -0.296176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.020213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199737
Printed all double excitations greater than 0.010262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7315 %
Double Excitation Contribution (+/-): 0.0472 % / 0.2213 %
||T1||/||T2|| : 19.2724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.290824 |
| 3 1 | 2 5 | 22 | | 0.954385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013455 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.010776 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014920 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.018709 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.013080 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.010454 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.017556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199731
Printed all double excitations greater than 0.010364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2970 %
Double Excitation Contribution (+/-): 0.5579 % / 1.1450 %
||T1||/||T2|| : 7.5974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.948696 |
| 3 1 | 2 4 | 17 | | 0.270685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.043038 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.040193 |
| 3 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | -0.026623 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.037558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198290
Printed all double excitations greater than 0.026100
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.801
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5723090945 15.5733226560
2 0.5739252045 15.6172992477
3 0.8795541759 23.9338866149
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.721940113673668
@@ 4 2 -123.720324003613797
@@ 4 3 -123.414695032186472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7417 %
Double Excitation Contribution : 4.2583 %
||T1||/||T2|| : 4.7417
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 | 16 | | -0.668212 |
| 3 2 | 1 1 | 11 | | 0.668212 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.061526 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.061526 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.061526 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.061526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1117 %
Double Excitation Contribution : 4.8883 %
||T1||/||T2|| : 4.4110
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 | 16 | | 0.667259 |
| 3 2 | 1 1 | 11 | | 0.667259 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.046343 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.070906 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.064260 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.064260 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.070906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.195050
Printed all double excitations greater than 0.044219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3036 %
Double Excitation Contribution : 21.6964 %
||T1||/||T2|| : 1.8998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | -0.871261 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.440395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.176979
Printed all double excitations greater than 0.093159
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
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 0.5541798661 15.0800012582
2 0.5704708206 15.5233006797
3 0.8664478271 23.5772447217
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.740069342013953
@@ 4 2 -123.723778387533230
@@ 4 3 -123.427801381001544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6918 %
Double Excitation Contribution (+/-): 0.3461 % / 0.9621 %
||T1||/||T2|| : 8.6857
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 | 16 | | 0.673506 |
| 3 2 | 1 1 | 11 | | 0.673506 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.029174 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.025839 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.025839 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.029174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4650 %
Double Excitation Contribution (+/-): 0.3723 % / 1.1627 %
||T1||/||T2|| : 8.0091
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 | 16 | | 0.677605 |
| 3 2 | 1 1 | 11 | | -0.677605 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.034523 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.027768 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.027768 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.034523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7000 %
Double Excitation Contribution (+/-): 0.0514 % / 0.2486 %
||T1||/||T2|| : 18.2297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | -0.972740 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | -0.013744 |
| 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | 0.013744 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.013369 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.016745 |
| 4 1 1 1 | 1 7 4 3 | 7 29 | (-) 2011 | -0.013997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199700
Printed all double excitations greater than 0.010955
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.2942492081252084
Iter. 1: Coupled cluster CCSD energy : -124.2984415397834539
Iter. 2: Coupled cluster CCSD energy : -124.3055677226568321
Iter. 3: Coupled cluster CCSD energy : -124.3056420472159971
Iter. 4: Coupled cluster CCSD energy : -124.3055472378335935
Iter. 5: Coupled cluster CCSD energy : -124.3055466694365947
Iter. 6: Coupled cluster CCSD energy : -124.3055306136095339
Iter. 7: Coupled cluster CCSD energy : -124.3055297974549802
Iter. 8: Coupled cluster CCSD energy : -124.3055297433445787
Iter. 9: Coupled cluster CCSD energy : -124.3055297484864923
CCSD energy converged to within 0.10D-07 is -124.305529748486
Final 2-norm of the CC vector function: 1.60327569D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0392872853
Total RSTAR energy: -124.2942492081
Total CCSD energy: -124.3055297485
+--------------------------------------------+
! 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: 3902
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 0.3830894024 10.4243929168
2 0.5064884074 13.7822506505
3 0.5564650565 15.1421844525
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.922440346036709
@@ 1 2 -123.799041341128230
@@ 1 3 -123.749064691961792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6143 %
Double Excitation Contribution : 4.3857 %
||T1||/||T2|| : 4.6692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.973456 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.056154 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.133899 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058187 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.050104 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.050104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.195565
Printed all double excitations greater than 0.041884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9730 %
Double Excitation Contribution : 73.0270 %
||T1||/||T2|| : 0.6077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.243671 |
| 2 2 | 1 1 | 56 | | -0.312224 |
| 3 3 | 1 1 | 61 | | 0.312224 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.486643 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.338723 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.486643 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.338723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.103871
Printed all double excitations greater than 0.170912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.3668 %
Double Excitation Contribution : 57.6332 %
||T1||/||T2|| : 0.8574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.549257 |
| 2 2 | 1 1 | 56 | | -0.214449 |
| 3 3 | 1 1 | 61 | | -0.214449 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.393692 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.343074 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.393692 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.343074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.130180
Printed all double excitations greater than 0.151833
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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 0.3480985006 9.4722420433
2 0.4848480020 13.1933852661
3 0.5331562151 14.5079186131
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.957431247864761
@@ 1 2 -123.820681746477419
@@ 1 3 -123.772373533382520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1159 %
Double Excitation Contribution (+/-): 0.1341 % / 0.7500 %
||T1||/||T2|| : 10.5883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.984002 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.046914 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032055 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.020035 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.024114 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.020035 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.024114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3553 %
Double Excitation Contribution (+/-): 0.0401 % / 0.6046 %
||T1||/||T2|| : 12.4142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.984842 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.018902 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.016316 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.043582 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.043581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5830 %
Double Excitation Contribution (+/-): 0.5683 % / 0.8487 %
||T1||/||T2|| : 8.3409
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 | 56 | | 0.662995 |
| 3 3 | 1 1 | 61 | | 0.662974 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.040317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023808
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.2725934737 7.4176457457
2 0.5227755455 14.2254462233
3 0.6700821310 18.2338623186
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.032936274795972
@@ 2 2 -123.782754203018158
@@ 2 3 -123.635447617495245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3729 %
Double Excitation Contribution : 4.6271 %
||T1||/||T2|| : 4.5400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.960511 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081575 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.076827 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089201 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.058953 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059728 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.045079 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.058953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195318
Printed all double excitations greater than 0.043021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3832 %
Double Excitation Contribution : 9.6168 %
||T1||/||T2|| : 3.0657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.936889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.263957 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.078690 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.064077 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.062165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.190140
Printed all double excitations greater than 0.062022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1881 %
Double Excitation Contribution : 8.8119 %
||T1||/||T2|| : 3.2169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.906429 |
| 2 1 | 2 4 | 17 | | 0.229688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.082974 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.067351 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.143076 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.082640 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.074591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.190985
Printed all double excitations greater than 0.059370
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1656470217 4.5074847519
2 0.5035464119 13.7021948815
3 0.6473866332 17.6162864086
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.139882726742428
@@ 2 2 -123.801983336595072
@@ 2 3 -123.658143115278037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5345 %
Double Excitation Contribution (+/-): 0.0556 % / 0.4099 %
||T1||/||T2|| : 14.6219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.951381 |
| 2 1 | 2 5 | 22 | | -0.295110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019122 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.029562 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018892 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.013908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.013646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2663 %
Double Excitation Contribution (+/-): 0.0727 % / 0.6611 %
||T1||/||T2|| : 11.6314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.286774 |
| 2 1 | 2 5 | 22 | | 0.953445 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023601 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.017655 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034222 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.031609 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026093 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.031635 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.018192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1979 %
Double Excitation Contribution (+/-): 0.4709 % / 1.3312 %
||T1||/||T2|| : 7.3817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.941345 |
| 2 1 | 2 4 | 17 | | 0.288006 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.033084 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.028084 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.035749 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.030472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198190
Printed all double excitations greater than 0.026849
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.2725934737 7.4176457457
2 0.5227755455 14.2254462233
3 0.6700821310 18.2338623186
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.032936274795972
@@ 3 2 -123.782754203018172
@@ 3 3 -123.635447617495259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3729 %
Double Excitation Contribution : 4.6271 %
||T1||/||T2|| : 4.5400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.960511 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081575 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.076827 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089201 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.058953 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059728 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.045079 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.058953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195318
Printed all double excitations greater than 0.043021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3832 %
Double Excitation Contribution : 9.6168 %
||T1||/||T2|| : 3.0657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.936889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.263957 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.078690 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.064077 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.062165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.190140
Printed all double excitations greater than 0.062022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1881 %
Double Excitation Contribution : 8.8119 %
||T1||/||T2|| : 3.2169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.906429 |
| 3 1 | 2 4 | 17 | | 0.229688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.067351 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.082974 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.143076 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.082640 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.074591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.190985
Printed all double excitations greater than 0.059370
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1656470217 4.5074847519
2 0.5035464119 13.7021948815
3 0.6473866332 17.6162864086
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.139882726742428
@@ 3 2 -123.801983336595072
@@ 3 3 -123.658143115278037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5345 %
Double Excitation Contribution (+/-): 0.0556 % / 0.4099 %
||T1||/||T2|| : 14.6219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.951381 |
| 3 1 | 2 5 | 22 | | -0.295110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019122 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.029562 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018892 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.013908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.013646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2663 %
Double Excitation Contribution (+/-): 0.0727 % / 0.6611 %
||T1||/||T2|| : 11.6314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.286774 |
| 3 1 | 2 5 | 22 | | 0.953445 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023601 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.017655 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034222 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.031609 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026093 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018192 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.031635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1979 %
Double Excitation Contribution (+/-): 0.4709 % / 1.3312 %
||T1||/||T2|| : 7.3817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.941345 |
| 3 1 | 2 4 | 17 | | 0.288006 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.035749 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.033084 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.030472 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.028084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198190
Printed all double excitations greater than 0.026849
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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 0.5064864415 13.7821971565
2 0.5733389103 15.6013453703
3 0.5896460910 16.0450863295
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.799043306997348
@@ 4 2 -123.732190838199713
@@ 4 3 -123.715883657509906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2714 %
Double Excitation Contribution : 81.7286 %
||T1||/||T2|| : 0.4728
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 | 16 | | -0.256976 |
| 3 2 | 1 1 | 11 | | -0.256976 |
| 4 1 | 1 5 | 9 | | -0.200547 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.801078 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.278778 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.278778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.085490
Printed all double excitations greater than 0.180808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7404 %
Double Excitation Contribution : 5.2596 %
||T1||/||T2|| : 4.2441
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 | 16 | | -0.661783 |
| 3 2 | 1 1 | 11 | | 0.661783 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.058015 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.058015 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.058015 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.058015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.194669
Printed all double excitations greater than 0.045868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2751 %
Double Excitation Contribution : 21.7249 %
||T1||/||T2|| : 1.8982
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 | 16 | | 0.597750 |
| 3 2 | 1 1 | 11 | | 0.597750 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.371303 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.122620 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.122620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.176946
Printed all double excitations greater than 0.093220
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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 0.4925951218 13.4041951189
2 0.5544630812 15.0877079328
3 0.5842617956 15.8985721991
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.812934626699587
@@ 4 2 -123.751066667287162
@@ 4 3 -123.721267952891083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4493 %
Double Excitation Contribution (+/-): 0.5853 % / 64.9653 %
||T1||/||T2|| : 0.7249
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 | 16 | | 0.399495 |
| 3 2 | 1 1 | 11 | | -0.399495 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.712814 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.250252 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.250252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.117387
Printed all double excitations greater than 0.161927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4427 %
Double Excitation Contribution (+/-): 0.3468 % / 1.2105 %
||T1||/||T2|| : 7.9508
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 | 16 | | 0.669854 |
| 3 2 | 1 1 | 11 | | 0.669854 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.027931 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.027931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3114 %
Double Excitation Contribution (+/-): 0.3422 % / 5.3464 %
||T1||/||T2|| : 4.0717
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 | 16 | | 0.659567 |
| 3 2 | 1 1 | 11 | | -0.659567 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.178996 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.059575 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.059575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.194228
Printed all double excitations greater than 0.047702
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3055297484864923
Iter. 1: Coupled cluster CC3 energy : -124.3110911604062068
Iter. 2: Coupled cluster CC3 energy : -124.3109187965278295
Iter. 3: Coupled cluster CC3 energy : -124.3112462360564052
Iter. 4: Coupled cluster CC3 energy : -124.3112879434833928
Iter. 5: Coupled cluster CC3 energy : -124.3112861254698345
Iter. 6: Coupled cluster CC3 energy : -124.3112858208059777
Iter. 7: Coupled cluster CC3 energy : -124.3112858863121346
Iter. 8: Coupled cluster CC3 energy : -124.3112858672643455
Iter. 9: Coupled cluster CC3 energy : -124.3112858748369405
CC3 energy converged to within 0.10D-07 is -124.311285874837
Final 2-norm of the CC vector function: 2.81048418D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0392872853
Total RSTAR energy: -124.3055297485
Total CC3 energy: -124.3112858748
+--------------------------------------------+
! 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: 3902
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= 0.556465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3778854757 10.2827868653
2 0.4791720527 13.0389348298
3 0.5317311678 14.4691411038
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.933400399186823
@@ 1 2 -123.832113822097426
@@ 1 3 -123.779554707024573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9249 %
Double Excitation Contribution : 5.0751 %
||T1||/||T2|| : 4.3248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.970357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.062098 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138049 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058274 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.049093 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.057208 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.049093 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.057208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.194859
Printed all double excitations greater than 0.045056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.5737 %
Double Excitation Contribution : 82.4263 %
||T1||/||T2|| : 0.4617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.236293 |
| 2 2 | 1 1 | 56 | | -0.235350 |
| 3 3 | 1 1 | 61 | | 0.235350 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.523798 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.353469 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.523798 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.353469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.083842
Printed all double excitations greater than 0.181578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9968 %
Double Excitation Contribution : 82.0032 %
||T1||/||T2|| : 0.4685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.322202 |
| 1 1 | 3 5 | 47 | | 0.121819 |
| 2 2 | 1 1 | 56 | | -0.161773 |
| 3 3 | 1 1 | 61 | | -0.161773 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.507584 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.368398 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.507584 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.368398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.084845
Printed all double excitations greater than 0.181111
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= 0.531731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377964 10.284918
2 0.479421 13.045705
3 0.531958 14.475301
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= 0.531958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377963 10.284902
2 0.479419 13.045654
3 0.531956 14.475257
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.779329946749968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9302 %
Double Excitation Contribution : 5.0698 %
||T1||/||T2|| : 4.3272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.970381 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.062042 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138011 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058287 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.049039 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.057163 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.049039 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.057163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.194864
Printed all double excitations greater than 0.045032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6046 %
Double Excitation Contribution : 82.3954 %
||T1||/||T2|| : 0.4622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.236460 |
| 2 2 | 1 1 | 56 | | -0.235578 |
| 3 3 | 1 1 | 61 | | 0.235578 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.523630 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.353517 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.523630 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.353517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.083916
Printed all double excitations greater than 0.181544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1414 %
Double Excitation Contribution : 81.8586 %
||T1||/||T2|| : 0.4708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.323716 |
| 1 1 | 3 5 | 47 | | 0.121771 |
| 2 2 | 1 1 | 56 | | -0.162426 |
| 3 3 | 1 1 | 61 | | -0.162426 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.506914 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.368351 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.506914 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.368351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.085185
Printed all double excitations greater than 0.180952
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= 0.479419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378125 10.289318
2 0.479926 13.059438
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= 0.479926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378124 10.289283
2 0.479922 13.059330
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.831364330506943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9437 %
Double Excitation Contribution : 5.0563 %
||T1||/||T2|| : 4.3333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.970446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.061920 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.137934 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058291 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.048869 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.057020 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.048869 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.057020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6969 %
Double Excitation Contribution : 82.3031 %
||T1||/||T2|| : 0.4637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.236681 |
| 2 2 | 1 1 | 56 | | -0.236381 |
| 3 3 | 1 1 | 61 | | 0.236381 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.523200 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.353524 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.523200 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.353524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.084135
Printed all double excitations greater than 0.181442
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378417 10.297262
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378417 10.297243
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.932869156346030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9671 %
Double Excitation Contribution : 5.0329 %
||T1||/||T2|| : 4.3439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.970554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.061734 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.137823 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058308 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.048568 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.056774 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.048568 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.056774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.194902
Printed all double excitations greater than 0.044868
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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= 0.533156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3429547245 9.3322727743
2 0.4846193696 13.1871638628
3 0.5353792167 14.5684095633
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.968331150362928
@@ 1 2 -123.826666505200194
@@ 1 3 -123.775906658149069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9644 %
Double Excitation Contribution (+/-): 0.1627 % / 0.8728 %
||T1||/||T2|| : 9.7757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.983515 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048056 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032592 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.023793 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.027417 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.023793 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.027417 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.020530 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.020530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2674 %
Double Excitation Contribution (+/-): 0.0477 % / 0.6849 %
||T1||/||T2|| : 11.6403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.985156 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020471 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.045997 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.045997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1244 %
Double Excitation Contribution (+/-): 0.8266 % / 1.0490 %
||T1||/||T2|| : 7.2330
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 | 56 | | 0.661101 |
| 2 2 | 2 1 | 57 | | -0.200040 |
| 3 3 | 1 1 | 61 | | 0.661086 |
| 3 3 | 2 1 | 62 | | -0.200036 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.028284 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.028283 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.053220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198116
Printed all double excitations greater than 0.027390
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= 0.535379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342950 9.332132
2 0.484619 13.187145
3 0.535385 14.568563
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.775901022922980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9644 %
Double Excitation Contribution (+/-): 0.1627 % / 0.8728 %
||T1||/||T2|| : 9.7757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.983515 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048056 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032592 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.023793 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.027417 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.023793 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.027417 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.020530 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.020530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2674 %
Double Excitation Contribution (+/-): 0.0477 % / 0.6849 %
||T1||/||T2|| : 11.6403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.985157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020472 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.045997 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.045997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1244 %
Double Excitation Contribution (+/-): 0.8266 % / 1.0490 %
||T1||/||T2|| : 7.2330
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 | 56 | | 0.661102 |
| 2 2 | 2 1 | 57 | | -0.200041 |
| 3 3 | 1 1 | 61 | | 0.661087 |
| 3 3 | 2 1 | 62 | | -0.200037 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.028284 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.028283 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.053220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198116
Printed all double excitations greater than 0.027390
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= 0.484619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343101 9.336240
2 0.484645 13.187867
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.826640652928532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9667 %
Double Excitation Contribution (+/-): 0.1622 % / 0.8711 %
||T1||/||T2|| : 9.7866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.983526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048035 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032586 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.023739 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.027371 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.023739 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.027371 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.020497 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.020497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2681 %
Double Excitation Contribution (+/-): 0.0475 % / 0.6843 %
||T1||/||T2|| : 11.6463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.985159 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020457 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.045987 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.045987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017110
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343501 9.347131
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343500 9.347110
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.967785900841221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9744 %
Double Excitation Contribution (+/-): 0.1607 % / 0.8649 %
||T1||/||T2|| : 9.8236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.983544 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047979 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032577 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.023531 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.027209 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.023531 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.027209 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.020344 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.020344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020254
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.670082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2695024776 7.3335354648
2 0.5205190038 14.1640426021
3 0.6599807442 17.9589896014
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.041783397188439
@@ 2 2 -123.790766870994858
@@ 2 3 -123.651305130642768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8617 %
Double Excitation Contribution : 5.1383 %
||T1||/||T2|| : 4.2967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.958822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089474 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.079852 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091348 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059218 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059019 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.054295 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.059218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194794
Printed all double excitations greater than 0.045336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2477 %
Double Excitation Contribution : 10.7523 %
||T1||/||T2|| : 2.8810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.931669 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.279173 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084208 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.068266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.188942
Printed all double excitations greater than 0.065581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.9609 %
Double Excitation Contribution : 70.0391 %
||T1||/||T2|| : 0.6540
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 | 26 | | -0.306327 |
| 2 1 | 1 4 | 16 | | -0.425818 |
| 2 1 | 2 4 | 17 | | 0.118559 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.721733 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.360181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.109473
Printed all double excitations greater than 0.167379
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= 0.659981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269525 7.334137
2 0.520533 14.164424
3 0.660092 17.962030
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= 0.660092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269524 7.334130
2 0.520533 14.164420
3 0.660091 17.961998
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.651194559823736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8625 %
Double Excitation Contribution : 5.1375 %
||T1||/||T2|| : 4.2970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.958822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089451 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.079841 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091344 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059220 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059024 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.054285 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.059220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194795
Printed all double excitations greater than 0.045332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2485 %
Double Excitation Contribution : 10.7515 %
||T1||/||T2|| : 2.8811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.931672 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.279166 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084193 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.068260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.188943
Printed all double excitations greater than 0.065579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.3485 %
Double Excitation Contribution : 69.6515 %
||T1||/||T2|| : 0.6601
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 | 26 | | -0.306464 |
| 2 1 | 1 4 | 16 | | -0.430016 |
| 2 1 | 2 4 | 17 | | 0.119644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.719451 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.359273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.110179
Printed all double excitations greater than 0.166915
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= 0.520533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269840 7.342717
2 0.520735 14.169914
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= 0.520735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269839 7.342706
2 0.520735 14.169907
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.790551367539777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8889 %
Double Excitation Contribution : 5.1111 %
||T1||/||T2|| : 4.3087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.958917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089049 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.079737 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091288 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059204 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059018 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.053806 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.059204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194822
Printed all double excitations greater than 0.045215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3000 %
Double Excitation Contribution : 10.7000 %
||T1||/||T2|| : 2.8889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.931905 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.278488 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084047 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.068119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.188997
Printed all double excitations greater than 0.065422
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270325 7.355931
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.270325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270325 7.355909
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 -124.040961188000296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9286 %
Double Excitation Contribution : 5.0714 %
||T1||/||T2|| : 4.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.959065 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088437 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.079590 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091200 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059170 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059004 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.053097 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.059170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194863
Printed all double excitations greater than 0.045039
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.647387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1644541889 4.4750261180
2 0.5012203739 13.6389001684
3 0.6443960850 17.5349094527
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.146831685977489
@@ 2 2 -123.810065500923002
@@ 2 3 -123.666889789822960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4672 %
Double Excitation Contribution (+/-): 0.0644 % / 0.4684 %
||T1||/||T2|| : 13.6636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.952492 |
| 2 1 | 2 5 | 22 | | -0.290713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021530 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030545 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019626 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017184 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.015999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1328 %
Double Excitation Contribution (+/-): 0.0933 % / 0.7739 %
||T1||/||T2|| : 10.6919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.281561 |
| 2 1 | 2 5 | 22 | | 0.954419 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024016 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036894 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.031758 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026478 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.037379 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.021805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.8698 %
Double Excitation Contribution (+/-): 1.3150 % / 54.8152 %
||T1||/||T2|| : 0.8841
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 | 26 | | 0.574511 |
| 2 1 | 1 4 | 16 | | 0.303437 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.636096 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.285690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.132469
Printed all double excitations greater than 0.149840
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= 0.644396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164458 4.475123
2 0.501224 13.638995
3 0.644419 17.535546
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.666866405285290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4672 %
Double Excitation Contribution (+/-): 0.0644 % / 0.4684 %
||T1||/||T2|| : 13.6636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.952491 |
| 2 1 | 2 5 | 22 | | -0.290718 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021530 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030544 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019626 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017184 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.015999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1328 %
Double Excitation Contribution (+/-): 0.0933 % / 0.7739 %
||T1||/||T2|| : 10.6920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.281567 |
| 2 1 | 2 5 | 22 | | 0.954417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024015 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036893 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.031758 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026477 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.037379 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.021805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.8698 %
Double Excitation Contribution (+/-): 1.3150 % / 54.8152 %
||T1||/||T2|| : 0.8841
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 | 26 | | 0.574511 |
| 2 1 | 1 4 | 16 | | 0.303437 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.636096 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.285691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.132469
Printed all double excitations greater than 0.149840
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= 0.501224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164664 4.480743
2 0.501455 13.645285
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= 0.501455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164664 4.480737
2 0.501455 13.645279
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.809831090972850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4703 %
Double Excitation Contribution (+/-): 0.0640 % / 0.4657 %
||T1||/||T2|| : 13.7041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.952425 |
| 2 1 | 2 5 | 22 | | -0.290968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021446 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030502 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019608 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017030 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.015864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1395 %
Double Excitation Contribution (+/-): 0.0921 % / 0.7684 %
||T1||/||T2|| : 10.7339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.281932 |
| 2 1 | 2 5 | 22 | | 0.954341 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023979 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036822 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.031745 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026472 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.037104 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.021620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018552
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165067 4.491711
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165067 4.491702
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 -124.146218861927679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4765 %
Double Excitation Contribution (+/-): 0.0632 % / 0.4603 %
||T1||/||T2|| : 13.7844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.952300 |
| 2 1 | 2 5 | 22 | | -0.291443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021285 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030428 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019579 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016708 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.015570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014471
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.670082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2695024776 7.3335354648
2 0.5205190038 14.1640426021
3 0.6599807442 17.9589896014
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.041783397188439
@@ 3 2 -123.790766870994844
@@ 3 3 -123.651305130642768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8617 %
Double Excitation Contribution : 5.1383 %
||T1||/||T2|| : 4.2967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.958822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089474 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.079852 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091348 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.059218 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059019 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.054295 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.059218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194794
Printed all double excitations greater than 0.045336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2477 %
Double Excitation Contribution : 10.7523 %
||T1||/||T2|| : 2.8810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.931669 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.279173 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084208 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.068266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.188942
Printed all double excitations greater than 0.065581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.9609 %
Double Excitation Contribution : 70.0391 %
||T1||/||T2|| : 0.6540
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 | 28 | | -0.306327 |
| 3 1 | 1 4 | 16 | | -0.425818 |
| 3 1 | 2 4 | 17 | | 0.118559 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.721733 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.360181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.109473
Printed all double excitations greater than 0.167379
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= 0.659981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269525 7.334137
2 0.520533 14.164424
3 0.660092 17.962030
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= 0.660092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269524 7.334130
2 0.520533 14.164420
3 0.660091 17.961998
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.651194559823736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8625 %
Double Excitation Contribution : 5.1375 %
||T1||/||T2|| : 4.2970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.958822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089451 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.079841 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091344 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.059220 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059024 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.054285 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.059220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194795
Printed all double excitations greater than 0.045332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2485 %
Double Excitation Contribution : 10.7515 %
||T1||/||T2|| : 2.8811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.931672 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.279166 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084193 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.068260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.188943
Printed all double excitations greater than 0.065579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.3485 %
Double Excitation Contribution : 69.6515 %
||T1||/||T2|| : 0.6601
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 | 28 | | -0.306464 |
| 3 1 | 1 4 | 16 | | -0.430016 |
| 3 1 | 2 4 | 17 | | 0.119644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.719451 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.359273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.110179
Printed all double excitations greater than 0.166915
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= 0.520533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269840 7.342717
2 0.520735 14.169914
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= 0.520735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269839 7.342706
2 0.520735 14.169907
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.790551367539763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8889 %
Double Excitation Contribution : 5.1111 %
||T1||/||T2|| : 4.3087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.958917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089049 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.079737 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091288 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.059204 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059018 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.053806 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.059204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194822
Printed all double excitations greater than 0.045215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3000 %
Double Excitation Contribution : 10.7000 %
||T1||/||T2|| : 2.8889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.931905 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.278488 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084047 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.068119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.188997
Printed all double excitations greater than 0.065422
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270325 7.355931
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.270325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270325 7.355909
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 -124.040961188000296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9286 %
Double Excitation Contribution : 5.0714 %
||T1||/||T2|| : 4.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.959065 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088437 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.079590 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091200 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.059170 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059004 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.053097 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.059170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194863
Printed all double excitations greater than 0.045039
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.647387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1644541889 4.4750261180
2 0.5012203739 13.6389001684
3 0.6443960850 17.5349094527
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.146831685977489
@@ 3 2 -123.810065500922988
@@ 3 3 -123.666889789822960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4672 %
Double Excitation Contribution (+/-): 0.0644 % / 0.4684 %
||T1||/||T2|| : 13.6636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.952492 |
| 3 1 | 2 5 | 22 | | -0.290713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021530 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030545 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019626 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017184 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.015999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1328 %
Double Excitation Contribution (+/-): 0.0933 % / 0.7739 %
||T1||/||T2|| : 10.6919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.281561 |
| 3 1 | 2 5 | 22 | | 0.954419 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024016 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036894 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.031758 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026478 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021805 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.037379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.8698 %
Double Excitation Contribution (+/-): 1.3150 % / 54.8152 %
||T1||/||T2|| : 0.8841
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 | 28 | | 0.574511 |
| 3 1 | 1 4 | 16 | | 0.303437 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.636096 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.285690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.132469
Printed all double excitations greater than 0.149840
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= 0.644396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164458 4.475123
2 0.501224 13.638995
3 0.644419 17.535546
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.666866405285290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4672 %
Double Excitation Contribution (+/-): 0.0644 % / 0.4684 %
||T1||/||T2|| : 13.6636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.952491 |
| 3 1 | 2 5 | 22 | | -0.290718 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021530 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030544 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019626 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017184 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.015999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1328 %
Double Excitation Contribution (+/-): 0.0933 % / 0.7739 %
||T1||/||T2|| : 10.6920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.281567 |
| 3 1 | 2 5 | 22 | | 0.954417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024015 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036893 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.031758 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026477 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021805 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.037379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.8698 %
Double Excitation Contribution (+/-): 1.3150 % / 54.8152 %
||T1||/||T2|| : 0.8841
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 | 28 | | 0.574511 |
| 3 1 | 1 4 | 16 | | 0.303437 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.636096 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.285691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.132469
Printed all double excitations greater than 0.149840
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= 0.501224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164664 4.480743
2 0.501455 13.645285
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= 0.501455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164664 4.480737
2 0.501455 13.645279
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.809831090972835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4703 %
Double Excitation Contribution (+/-): 0.0640 % / 0.4657 %
||T1||/||T2|| : 13.7041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.952425 |
| 3 1 | 2 5 | 22 | | -0.290968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021446 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030502 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019608 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017030 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.015864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1395 %
Double Excitation Contribution (+/-): 0.0921 % / 0.7684 %
||T1||/||T2|| : 10.7339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.281932 |
| 3 1 | 2 5 | 22 | | 0.954341 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023979 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036822 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.031745 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026472 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021620 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.037104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018552
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165067 4.491711
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165067 4.491702
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 -124.146218861927679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4765 %
Double Excitation Contribution (+/-): 0.0632 % / 0.4603 %
||T1||/||T2|| : 13.7844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.952300 |
| 3 1 | 2 5 | 22 | | -0.291443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021285 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030428 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019579 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016708 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.015570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014471
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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= 0.589646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4788300813 13.0296293125
2 0.5733383413 15.6013298879
3 0.5855801748 15.9344471221
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.832455793573459
@@ 4 2 -123.737947533519943
@@ 4 3 -123.725705700042425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2895 %
Double Excitation Contribution : 88.7105 %
||T1||/||T2|| : 0.3567
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 | 16 | | -0.188561 |
| 3 2 | 1 1 | 11 | | -0.188561 |
| 4 1 | 1 5 | 9 | | -0.189546 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.841441 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.283719 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.283719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.067200
Printed all double excitations greater than 0.188372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9438 %
Double Excitation Contribution : 7.0562 %
||T1||/||T2|| : 3.6293
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 | 16 | | -0.654424 |
| 3 2 | 1 1 | 11 | | 0.654424 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.072802 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.054320 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.072802 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.072802 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.054320 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.072802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.192815
Printed all double excitations greater than 0.053127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4260 %
Double Excitation Contribution : 15.5740 %
||T1||/||T2|| : 2.3283
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 | 16 | | 0.622597 |
| 3 2 | 1 1 | 11 | | 0.622597 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.267301 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.083003 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.083003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.183767
Printed all double excitations greater than 0.078928
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= 0.585580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478872 13.030765
2 0.573343 15.601448
3 0.585584 15.934547
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.725702042894952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2934 %
Double Excitation Contribution : 88.7066 %
||T1||/||T2|| : 0.3568
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 | 16 | | -0.188611 |
| 3 2 | 1 1 | 11 | | -0.188611 |
| 4 1 | 1 5 | 9 | | -0.189541 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.841421 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.283713 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.283713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.067211
Printed all double excitations greater than 0.188368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9466 %
Double Excitation Contribution : 7.0534 %
||T1||/||T2|| : 3.6301
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 | 16 | | -0.654434 |
| 3 2 | 1 1 | 11 | | 0.654434 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.072776 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.054311 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.072776 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.072776 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.054311 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.072776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.192818
Printed all double excitations greater than 0.053117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4202 %
Double Excitation Contribution : 15.5798 %
||T1||/||T2|| : 2.3278
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 | 16 | | 0.622574 |
| 3 2 | 1 1 | 11 | | 0.622574 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.267398 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.083036 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.083036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.183761
Printed all double excitations greater than 0.078943
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= 0.573343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478998 13.034209
2 0.573356 15.601804
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.737930112854499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3031 %
Double Excitation Contribution : 88.6969 %
||T1||/||T2|| : 0.3570
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 | 16 | | -0.188683 |
| 3 2 | 1 1 | 11 | | -0.188683 |
| 4 1 | 1 5 | 9 | | -0.189643 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.841330 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.283768 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.283768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.067240
Printed all double excitations greater than 0.188358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9551 %
Double Excitation Contribution : 7.0449 %
||T1||/||T2|| : 3.6324
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 | 16 | | -0.654466 |
| 3 2 | 1 1 | 11 | | 0.654466 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.072699 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.054276 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.072699 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.072699 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.054276 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.072699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.192826
Printed all double excitations greater than 0.053085
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.478998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479932 13.059616
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.479932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479923 13.059376
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.831362638154459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4198 %
Double Excitation Contribution : 88.5802 %
||T1||/||T2|| : 0.3591
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 | 16 | | -0.189897 |
| 3 2 | 1 1 | 11 | | -0.189897 |
| 4 1 | 1 5 | 9 | | -0.190103 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.840520 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.283967 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.283967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.067587
Printed all double excitations greater than 0.188234
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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= 0.584262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4620088731 12.5719009550
2 0.5557404164 15.1224659918
3 0.5808442134 15.8055750579
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.849277001711059
@@ 4 2 -123.755545458433261
@@ 4 3 -123.730441661403873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.3849 %
Double Excitation Contribution (+/-): 0.8579 % / 78.7572 %
||T1||/||T2|| : 0.5060
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 | 16 | | 0.307383 |
| 3 2 | 1 1 | 11 | | -0.307383 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.789269 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.270088 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.270088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.090299
Printed all double excitations greater than 0.178455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9150 %
Double Excitation Contribution (+/-): 0.4496 % / 1.6354 %
||T1||/||T2|| : 6.8529
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 | 16 | | 0.667099 |
| 3 2 | 1 1 | 11 | | 0.667099 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.035400 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.028937 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.028937 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.035400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.197904
Printed all double excitations greater than 0.028879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7656 %
Double Excitation Contribution (+/-): 0.4572 % / 3.7772 %
||T1||/||T2|| : 4.7556
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 | 16 | | 0.663664 |
| 3 2 | 1 1 | 11 | | -0.663664 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.122840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.195720
Printed all double excitations greater than 0.041156
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= 0.580844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462047 12.572937
2 0.555732 15.122234
3 0.580838 15.805413
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.730447608219905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.3929 %
Double Excitation Contribution (+/-): 0.8577 % / 78.7493 %
||T1||/||T2|| : 0.5061
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 | 16 | | 0.307444 |
| 3 2 | 1 1 | 11 | | -0.307444 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.789225 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.270081 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.270081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.090317
Printed all double excitations greater than 0.178446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9150 %
Double Excitation Contribution (+/-): 0.4496 % / 1.6354 %
||T1||/||T2|| : 6.8529
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 | 16 | | 0.667099 |
| 3 2 | 1 1 | 11 | | 0.667099 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.035400 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.028937 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.028937 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.035400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.197904
Printed all double excitations greater than 0.028879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7641 %
Double Excitation Contribution (+/-): 0.4572 % / 3.7786 %
||T1||/||T2|| : 4.7548
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 | 16 | | 0.663659 |
| 3 2 | 1 1 | 11 | | -0.663659 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.122888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.195718
Printed all double excitations greater than 0.041162
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= 0.555732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462319 12.580351
2 0.555748 15.122684
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.755537436743666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4493 %
Double Excitation Contribution (+/-): 0.8547 % / 78.6960 %
||T1||/||T2|| : 0.5070
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 | 16 | | 0.307862 |
| 3 2 | 1 1 | 11 | | -0.307862 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.788895 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.270107 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.270107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.090442
Printed all double excitations greater than 0.178382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9212 %
Double Excitation Contribution (+/-): 0.4486 % / 1.6303 %
||T1||/||T2|| : 6.8632
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 | 16 | | 0.667124 |
| 3 2 | 1 1 | 11 | | 0.667124 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.035302 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.028845 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.028845 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.035302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028836
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.462319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463300 12.607046
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.463300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463292 12.606826
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.847993528122458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6864 %
Double Excitation Contribution (+/-): 0.8454 % / 78.4681 %
||T1||/||T2|| : 0.5107
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 | 16 | | 0.309626 |
| 3 2 | 1 1 | 11 | | -0.309626 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.787573 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.270033 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.270033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.090965
Printed all double excitations greater than 0.178116
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0392872853
Total MP2 energy: -124.2912009113
Total CC2 energy: -124.2942492081
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3818782 | 10.39143 | 83812.571 | 97.69 |
| ^1A1 | 2 | 0.5739249 | 15.61729 | 125961.959 | 96.20 |
| ^1A1 | 3 | 0.5893387 | 16.03672 | 129344.897 | 97.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3439114 | 9.35831 | 75479.833 | 99.52 |
| ^3A1 | 2 | 0.4786853 | 13.02569 | 105059.279 | 99.81 |
| ^3A1 | 3 | 0.5341894 | 14.53603 | 117241.015 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2731697 | 7.43332 | 59953.811 | 97.64 |
| ^1B1 | 2 | 0.5328261 | 14.49894 | 116941.820 | 97.49 |
| ^1B1 | 3 | 0.6618609 | 18.01015 | 145261.674 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1591135 | 4.32970 | 34921.384 | 99.74 |
| ^3B1 | 2 | 0.4997225 | 13.59814 | 109676.408 | 99.73 |
| ^3B1 | 3 | 0.6395568 | 17.40323 | 140366.491 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2731697 | 7.43332 | 59953.811 | 97.64 |
| ^1B2 | 2 | 0.5328261 | 14.49894 | 116941.820 | 97.49 |
| ^1B2 | 3 | 0.6618609 | 18.01015 | 145261.674 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1591135 | 4.32970 | 34921.384 | 99.74 |
| ^3B2 | 2 | 0.4997225 | 13.59814 | 109676.408 | 99.73 |
| ^3B2 | 3 | 0.6395568 | 17.40323 | 140366.491 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5723091 | 15.57332 | 125607.326 | 95.74 |
| ^1A2 | 2 | 0.5739252 | 15.61730 | 125962.022 | 95.11 |
| ^1A2 | 3 | 0.8795542 | 23.93389 | 193039.827 | 78.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5541799 | 15.08000 | 121628.421 | 98.69 |
| ^3A2 | 2 | 0.5704708 | 15.52330 | 125203.872 | 98.46 |
| ^3A2 | 3 | 0.8664478 | 23.57724 | 190163.316 | 99.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9123710345
2 ^1A1 -123.7203242904
3 ^1A1 -123.7049104884
1 ^3A1 -123.9503377792
2 ^3A1 -123.8155639081
3 ^3A1 -123.7600598329
1 ^1B1 -124.0210795414
2 ^1B1 -123.7614230677
3 ^1B1 -123.6323883171
1 ^3B1 -124.1351356720
2 ^3B1 -123.7945267187
3 ^3B1 -123.6546924119
1 ^1B2 -124.0210795414
2 ^1B2 -123.7614230677
3 ^1B2 -123.6323883171
1 ^3B2 -124.1351356720
2 ^3B2 -123.7945267187
3 ^3B2 -123.6546924119
1 ^1A2 -123.7219401137
2 ^1A2 -123.7203240036
3 ^1A2 -123.4146950322
1 ^3A2 -123.7400693420
2 ^3A2 -123.7237783875
3 ^3A2 -123.4278013810
Total SCF energy: -124.0392872853
Total RSTAR energy: -124.2942492081
Total CCSD energy: -124.3055297485
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3830894 | 10.42439 | 84078.405 | 95.61 |
| ^1A1 | 2 | 0.5064884 | 13.78225 | 111161.355 | 26.97 |
| ^1A1 | 3 | 0.5564651 | 15.14218 | 122129.962 | 42.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3480985 | 9.47224 | 76398.789 | 99.12 |
| ^3A1 | 2 | 0.4848480 | 13.19339 | 106411.836 | 99.36 |
| ^3A1 | 3 | 0.5331562 | 14.50792 | 117014.263 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2725935 | 7.41765 | 59827.352 | 95.37 |
| ^1B1 | 2 | 0.5227755 | 14.22545 | 114735.969 | 90.38 |
| ^1B1 | 3 | 0.6700821 | 18.23386 | 147066.027 | 91.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1656470 | 4.50748 | 36355.319 | 99.53 |
| ^3B1 | 2 | 0.5035464 | 13.70219 | 110515.662 | 99.27 |
| ^3B1 | 3 | 0.6473866 | 17.61629 | 142084.941 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2725935 | 7.41765 | 59827.352 | 95.37 |
| ^1B2 | 2 | 0.5227755 | 14.22545 | 114735.969 | 90.38 |
| ^1B2 | 3 | 0.6700821 | 18.23386 | 147066.027 | 91.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1656470 | 4.50748 | 36355.319 | 99.53 |
| ^3B2 | 2 | 0.5035464 | 13.70219 | 110515.662 | 99.27 |
| ^3B2 | 3 | 0.6473866 | 17.61629 | 142084.941 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5064864 | 13.78220 | 111160.924 | 18.27 |
| ^1A2 | 2 | 0.5733389 | 15.60135 | 125833.345 | 94.74 |
| ^1A2 | 3 | 0.5896461 | 16.04509 | 129412.357 | 78.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4925951 | 13.40420 | 108112.132 | 34.45 |
| ^3A2 | 2 | 0.5544631 | 15.08771 | 121690.579 | 98.44 |
| ^3A2 | 3 | 0.5842618 | 15.89857 | 128230.641 | 94.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9224403460
2 ^1A1 -123.7990413411
3 ^1A1 -123.7490646920
1 ^3A1 -123.9574312479
2 ^3A1 -123.8206817465
3 ^3A1 -123.7723735334
1 ^1B1 -124.0329362748
2 ^1B1 -123.7827542030
3 ^1B1 -123.6354476175
1 ^3B1 -124.1398827267
2 ^3B1 -123.8019833366
3 ^3B1 -123.6581431153
1 ^1B2 -124.0329362748
2 ^1B2 -123.7827542030
3 ^1B2 -123.6354476175
1 ^3B2 -124.1398827267
2 ^3B2 -123.8019833366
3 ^3B2 -123.6581431153
1 ^1A2 -123.7990433070
2 ^1A2 -123.7321908382
3 ^1A2 -123.7158836575
1 ^3A2 -123.8129346267
2 ^3A2 -123.7510666673
3 ^3A2 -123.7212679529
Total SCF energy: -124.0392872853
Total RSTAR energy: -124.3055297485
Total CC3 energy: -124.3112858748
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3784167 | 10.29724 | 83052.869 | 94.97 |
| ^1A1 | 2 | 0.4799215 | 13.05933 | 105330.603 | 17.70 |
| ^1A1 | 3 | 0.5319559 | 14.47526 | 116750.830 | 18.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3435000 | 9.34711 | 75389.529 | 98.97 |
| ^3A1 | 2 | 0.4846452 | 13.18787 | 106367.330 | 99.27 |
| ^3A1 | 3 | 0.5353849 | 14.56856 | 117503.392 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2703247 | 7.35591 | 59329.410 | 94.93 |
| ^1B1 | 2 | 0.5207345 | 14.16991 | 114288.013 | 89.30 |
| ^1B1 | 3 | 0.6600913 | 17.96200 | 144873.297 | 30.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1650670 | 4.49170 | 36228.021 | 99.48 |
| ^3B1 | 2 | 0.5014548 | 13.64528 | 110056.603 | 99.14 |
| ^3B1 | 3 | 0.6444195 | 17.53555 | 141433.724 | 43.87 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2703247 | 7.35591 | 59329.410 | 94.93 |
| ^1B2 | 2 | 0.5207345 | 14.16991 | 114288.013 | 89.30 |
| ^1B2 | 3 | 0.6600913 | 17.96200 | 144873.297 | 30.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1650670 | 4.49170 | 36228.021 | 99.48 |
| ^3B2 | 2 | 0.5014548 | 13.64528 | 110056.603 | 99.14 |
| ^3B2 | 3 | 0.6444195 | 17.53555 | 141433.724 | 43.87 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4799232 | 13.05938 | 105330.974 | 11.42 |
| ^1A2 | 2 | 0.5733558 | 15.60180 | 125837.043 | 92.96 |
| ^1A2 | 3 | 0.5855838 | 15.93455 | 128520.794 | 84.42 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4632923 | 12.60683 | 101680.916 | 20.69 |
| ^3A2 | 2 | 0.5557484 | 15.12268 | 121972.682 | 97.92 |
| ^3A2 | 3 | 0.5808383 | 15.80541 | 127479.263 | 95.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9328691563
2 ^1A1 -123.8313643305
3 ^1A1 -123.7793299467
1 ^3A1 -123.9677859008
2 ^3A1 -123.8266406529
3 ^3A1 -123.7759010229
1 ^1B1 -124.0409611880
2 ^1B1 -123.7905513675
3 ^1B1 -123.6511945598
1 ^3B1 -124.1462188619
2 ^3B1 -123.8098310910
3 ^3B1 -123.6668664053
1 ^1B2 -124.0409611880
2 ^1B2 -123.7905513675
3 ^1B2 -123.6511945598
1 ^3B2 -124.1462188619
2 ^3B2 -123.8098310910
3 ^3B2 -123.6668664053
1 ^1A2 -123.8313626382
2 ^1A2 -123.7379301129
3 ^1A2 -123.7257020429
1 ^3A2 -123.8479935281
2 ^3A2 -123.7555374367
3 ^3A2 -123.7304476082
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1363.823 180.294
Date and time (Linux) : Wed Oct 9 15:34:45 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 44 seconds
Total wall time used in DALTON: 3 minutes 0 seconds
Date and time (Linux) : Wed Oct 9 15:34:45 2019
Host name : nazare077.cluster
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