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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 15:37:50 2019
Host name : nazare022.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.900
*******************************************************************
*********** 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 0.69707688 Isotope 1
5 : 0.00000000 0.00000000 -1.20292312 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 -1.2029231190
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6970768810
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 : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.046179 0.000000 1.000000 0.000000
IC 7.046179 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 71723.84 MHz ( 2.392450 cm-1)
@ Nuclear repulsion energy : 23.684210526316 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 0.25907633 0.65850632 2.19654064
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.386959 -7.730130 -1.783515 -0.784884 -0.366234
-0.133378
Huckel EWMO eigenvalues for symmetry : 2
-0.797607 -0.242293
Huckel EWMO eigenvalues for symmetry : 3
-0.797607 -0.242293
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:37:50 2019
Host name : nazare022.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -123.687417128 2.31D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.996704
@ MULPOP B 0.07; F -0.07;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.962951248 6.15D-01 -2.76D-01 5 1 1 0
Virial theorem: -V/T = 1.983579
@ MULPOP B -0.18; F 0.18;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.980954024 1.90D-01 -1.80D-02 5 1 1 0
Virial theorem: -V/T = 1.991735
@ MULPOP B -0.29; F 0.29;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -123.983249418 5.62D-02 -2.30D-03 5 1 1 0
Virial theorem: -V/T = 1.989309
@ MULPOP B -0.27; F 0.27;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -123.983468679 8.56D-03 -2.19D-04 5 1 1 0
Virial theorem: -V/T = 1.989857
@ MULPOP B -0.29; F 0.29;
-----------------------------------------------------------------------------
@ 6 -123.983479231 1.13D-03 -1.06D-05 5 1 1 0
Virial theorem: -V/T = 1.989804
@ MULPOP B -0.29; F 0.29;
-----------------------------------------------------------------------------
@ 7 -123.983479407 1.76D-04 -1.76D-07 5 1 1 0
Virial theorem: -V/T = 1.989814
@ MULPOP B -0.29; F 0.29;
-----------------------------------------------------------------------------
@ 8 -123.983479410 2.39D-05 -3.44D-09 5 1 1 0
Virial theorem: -V/T = 1.989812
@ MULPOP B -0.29; F 0.29;
-----------------------------------------------------------------------------
@ 9 -123.983479410 2.45D-06 -7.67D-11 5 1 1 0
Virial theorem: -V/T = 1.989812
@ MULPOP B -0.29; F 0.29;
-----------------------------------------------------------------------------
@ 10 -123.983479410 3.14D-07 -7.96D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.983479410159 3.14D-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 -26.43474744 -7.66871287 -1.85766234 -0.96271392 -0.37159037
0.24291350 0.46306553 0.87148431 0.88483058 1.35614272
1.74648413 2.05580902 2.45773814 3.86647219 4.88446670
7.98773067
2 B1 -0.85698859 0.15269370 0.50956527 1.14945236 1.45853574
4.17422934
3 B2 -0.85698859 0.15269370 0.50956527 1.14945236 1.45853574
4.17422934
4 A2 0.88483058 3.86647219
E(LUMO) : 0.15269370 au (symmetry 2)
- E(HOMO) : -0.37159037 au (symmetry 1)
------------------------------------------
gap : 0.52428408 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.983479410159
@ Nuclear repulsion: 23.684210526316
@ Electronic energy: -147.667689936475
@ Final gradient norm: 0.000000314004
Date and time (Linux) : Wed Oct 9 15:37:50 2019
Host name : nazare022.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 0.0001 1.0052 -0.0265 -0.0040 -0.0380 -0.0917 0.4312
2 B :s 0.0002 0.0285 0.3853 -0.5140 0.6021 -0.2997 1.9689
3 B :s 0.0001 -0.0120 -0.2014 0.2925 0.2974 1.1317 -3.0193
4 B :pz -0.0002 0.0204 0.3540 -0.4700 -0.5879 0.1391 -0.9250
5 B :pz 0.0004 -0.0100 -0.1751 0.2617 0.1442 1.1229 0.9334
6 B :dxx 0.0001 -0.0026 -0.0188 0.0212 0.0144 -0.0451 0.2070
7 B :dyy 0.0001 -0.0026 -0.0188 0.0212 0.0144 -0.0451 0.2070
8 B :dzz -0.0001 0.0017 0.0428 -0.0495 -0.0351 0.0082 0.1723
9 F :s 1.0008 0.0000 0.0053 -0.0099 -0.0077 0.0311 -0.0350
10 F :s 0.0056 0.0108 0.9557 0.2392 -0.1466 -0.1878 -0.0880
11 F :s -0.0025 -0.0225 -0.2801 0.3534 0.0573 -0.8159 0.3294
12 F :pz -0.0017 -0.0090 -0.2065 0.9381 0.1345 -0.0426 0.1227
13 F :pz 0.0012 0.0105 0.1193 -0.1792 -0.0529 -0.0054 -0.2222
14 F :dxx -0.0008 -0.0000 0.0011 0.0016 0.0025 0.0170 -0.0108
15 F :dyy -0.0008 -0.0000 0.0011 0.0016 0.0025 0.0170 -0.0108
16 F :dzz -0.0006 0.0018 0.0183 -0.0209 -0.0064 0.0064 -0.0020
Orbital 8 9 10 11 12 13 14
1 B :s -0.1516 -0.0000 0.9845 -0.3733 -0.3173 -1.2504 -0.0000
2 B :s -0.5724 -0.0000 4.5252 0.0747 -2.1001 -3.6621 -0.0000
3 B :s -0.2894 0.0000 -2.4901 1.6515 0.7611 2.5385 0.0000
4 B :pz 0.2518 -0.0000 1.2406 -1.2172 -1.9425 -2.7617 -0.0000
5 B :pz -0.6406 0.0000 -1.0397 0.8223 0.8229 0.8885 0.0000
6 B :dxx 0.3835 0.4973 -0.2719 -0.5099 0.4426 -0.1986 0.0858
7 B :dyy 0.3835 -0.4973 -0.2719 -0.5099 0.4426 -0.1986 -0.0858
8 B :dzz -0.4960 0.0000 -0.4875 -0.8825 -0.5235 -0.7281 -0.0000
9 F :s -0.0491 -0.0000 -0.0474 0.3253 0.2390 -0.6228 0.0000
10 F :s -0.2771 -0.0000 -0.4502 1.4229 1.1274 -2.2853 0.0000
11 F :s 1.2281 0.0000 -0.0732 -0.8045 0.4431 5.9060 0.0000
12 F :pz 0.5092 0.0000 -0.4529 0.3742 -1.2474 -0.2557 -0.0000
13 F :pz -0.5332 -0.0000 1.8240 -0.9862 0.8018 -1.4005 -0.0000
14 F :dxx -0.0081 0.0178 -0.0368 0.0720 0.0566 -0.0386 -0.5043
15 F :dyy -0.0081 -0.0178 -0.0368 0.0720 0.0566 -0.0386 0.5043
16 F :dzz -0.0101 0.0000 0.0135 0.0796 0.0253 -0.2644 0.0000
Orbital 15
1 B :s -1.4592
2 B :s -5.1998
3 B :s 2.9047
4 B :pz -2.9658
5 B :pz 1.4279
6 B :dxx 0.1872
7 B :dyy 0.1872
8 B :dzz -0.2522
9 F :s -0.3735
10 F :s -1.3653
11 F :s 4.0576
12 F :pz -0.2100
13 F :pz -1.5638
14 F :dxx -0.3259
15 F :dyy -0.3259
16 F :dzz 0.6503
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.3014 -0.4531 1.7752 0.5573 -0.4135 0.6911
2 B :px 0.1251 -0.6947 -1.6621 -0.0440 -0.1942 -0.2864
3 B :dxz -0.0618 -0.0164 -0.0693 1.3686 -0.3454 0.4900
4 F :px -0.9288 0.3418 -0.2012 -0.3234 -1.3036 0.1166
5 F :px 0.0607 0.1835 -0.0615 -0.7520 2.1043 -0.6321
6 F :dxz 0.0294 0.0032 -0.0372 -0.0349 0.0514 1.0610
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.3014 -0.4531 1.7752 0.5573 -0.4135 0.6911
2 B :py 0.1251 -0.6947 -1.6621 -0.0440 -0.1942 -0.2864
3 B :dyz -0.0618 -0.0164 -0.0693 1.3686 -0.3454 0.4900
4 F :py -0.9288 0.3418 -0.2012 -0.3234 -1.3036 0.1166
5 F :py 0.0607 0.1835 -0.0615 -0.7520 2.1043 -0.6321
6 F :dyz 0.0294 0.0032 -0.0372 -0.0349 0.0514 1.0610
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9946 -0.1717
2 F :dxy -0.0356 1.0086
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 15:37:50 2019
Host name : nazare022.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4347
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6687
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -124.2259002864120134
Iter. 1: Coupled cluster CC2 energy : -124.2257238757818527
Iter. 2: Coupled cluster CC2 energy : -124.2280078916998178
Iter. 3: Coupled cluster CC2 energy : -124.2285312816395333
Iter. 4: Coupled cluster CC2 energy : -124.2285112649886827
Iter. 5: Coupled cluster CC2 energy : -124.2285084283600298
Iter. 6: Coupled cluster CC2 energy : -124.2285092384558851
Iter. 7: Coupled cluster CC2 energy : -124.2285091982554945
Iter. 8: Coupled cluster CC2 energy : -124.2285091260462480
Iter. 9: Coupled cluster CC2 energy : -124.2285091273315771
CC2 energy converged to within 0.10D-07 is -124.228509127332
Final 2-norm of the CC vector function: 3.58188079D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9834794102
Total MP2 energy: -124.2259002864
Total CC2 energy: -124.2285091273
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3768570483 10.2548019334
2 0.5872905843 15.9809897335
3 0.6130546457 16.6820655065
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.851652079035063
@@ 1 2 -123.641218542985641
@@ 1 3 -123.615454481607046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7123 %
Double Excitation Contribution : 2.2877 %
||T1||/||T2|| : 6.5354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.984911 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.046003 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.096718 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.037967 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.037967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197699
Printed all double excitations greater than 0.030250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8844 %
Double Excitation Contribution : 2.1156 %
||T1||/||T2|| : 6.8021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.967689 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.050443 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.068419 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.068419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3868 %
Double Excitation Contribution : 3.6132 %
||T1||/||T2|| : 5.1649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.670421 |
| 3 3 | 1 1 | 39 | | 0.670435 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.063759 |
| 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | -0.040813 |
| 3 2 3 2 | 4 1 1 1 | 42 34 | 895 | -0.038587 |
| 3 2 3 2 | 1 4 1 1 | 39 37 | 778 | 0.038588 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.063762 |
| 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | 0.040812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.196354
Printed all double excitations greater than 0.038017
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3408097407 9.2739047971
2 0.4739203116 12.8960276831
3 0.5707149892 15.5299448457
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.887699386615282
@@ 1 2 -123.754588815759661
@@ 1 3 -123.657794138124459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5315 %
Double Excitation Contribution (+/-): 0.1056 % / 0.3629 %
||T1||/||T2|| : 14.5761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.987138 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.033044 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.020608 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.017807 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.017807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.013689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8190 %
Double Excitation Contribution (+/-): 0.0309 % / 0.1502 %
||T1||/||T2|| : 23.4819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.990810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.010015 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.009579 |
| 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | 0.009038 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.015890 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.015889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199819
Printed all double excitations greater than 0.008509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8935 %
Double Excitation Contribution (+/-): 0.5248 % / 0.5817 %
||T1||/||T2|| : 9.4539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.665600 |
| 2 2 | 2 1 | 35 | | -0.202527 |
| 3 3 | 1 1 | 39 | | 0.665624 |
| 3 3 | 2 1 | 40 | | -0.202534 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.044475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021038
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2815089043 7.6602469531
2 0.5360335841 14.5862158067
3 0.6906632926 18.7939042134
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.947000223043986
@@ 2 2 -123.692475543219459
@@ 2 3 -123.537845834777883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6401 %
Double Excitation Contribution : 2.3599 %
||T1||/||T2|| : 6.4323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.974818 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051176 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.061628 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054236 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.042068 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.031430 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.043897 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.042068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.030724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5753 %
Double Excitation Contribution : 2.4247 %
||T1||/||T2|| : 6.3437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.974776 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.120455 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.031978 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.037508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197560
Printed all double excitations greater than 0.031143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1060 %
Double Excitation Contribution : 4.8940 %
||T1||/||T2|| : 4.4083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.941560 |
| 2 1 | 2 2 | 7 | | 0.222539 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.052012 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.084137 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.048990 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.096531 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | 252 | -0.048983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044245
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1697587560 4.6193707318
2 0.4982864076 13.5590628850
3 0.6694871071 18.2176708962
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.058750371359878
@@ 2 2 -123.730222719689266
@@ 2 3 -123.559022020183789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7370 %
Double Excitation Contribution (+/-): 0.0512 % / 0.2118 %
||T1||/||T2|| : 19.4752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.950768 |
| 2 1 | 2 3 | 12 | | -0.300511 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010378 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.020745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199737
Printed all double excitations greater than 0.010256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7413 %
Double Excitation Contribution (+/-): 0.0453 % / 0.2134 %
||T1||/||T2|| : 19.6359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.295213 |
| 2 1 | 2 3 | 12 | | 0.953256 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013520 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.010680 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017171 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.010211 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.015015 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.017826 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.013173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.199741
Printed all double excitations greater than 0.010172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3570 %
Double Excitation Contribution (+/-): 0.5421 % / 1.1009 %
||T1||/||T2|| : 7.7371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.946264 |
| 2 1 | 2 2 | 7 | | 0.276441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.035974 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.041448 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.038409 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | (+) 252 | -0.027246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025636
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2815089043 7.6602469531
2 0.5360335841 14.5862158067
3 0.6906632926 18.7939042134
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.947000223043986
@@ 3 2 -123.692475543219459
@@ 3 3 -123.537845834777883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6401 %
Double Excitation Contribution : 2.3599 %
||T1||/||T2|| : 6.4323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.974818 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051176 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.061628 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054236 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.042068 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.031430 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.043897 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.042068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.030724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5753 %
Double Excitation Contribution : 2.4247 %
||T1||/||T2|| : 6.3437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.974776 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.120455 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.031978 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.037508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197560
Printed all double excitations greater than 0.031143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1060 %
Double Excitation Contribution : 4.8940 %
||T1||/||T2|| : 4.4083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.941560 |
| 3 1 | 2 2 | 7 | | 0.222539 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.052012 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.096531 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.048983 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.084137 |
| 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | -0.048990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044245
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1697587560 4.6193707318
2 0.4982864076 13.5590628850
3 0.6694871071 18.2176708962
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.058750371359878
@@ 3 2 -123.730222719689266
@@ 3 3 -123.559022020183789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7370 %
Double Excitation Contribution (+/-): 0.0512 % / 0.2118 %
||T1||/||T2|| : 19.4752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.950768 |
| 3 1 | 2 3 | 12 | | -0.300511 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010378 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.020745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199737
Printed all double excitations greater than 0.010256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7413 %
Double Excitation Contribution (+/-): 0.0453 % / 0.2134 %
||T1||/||T2|| : 19.6359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.295213 |
| 3 1 | 2 3 | 12 | | 0.953256 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013520 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.010680 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.010211 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.017171 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.015015 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.017826 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.013173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.199741
Printed all double excitations greater than 0.010172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3570 %
Double Excitation Contribution (+/-): 0.5421 % / 1.1009 %
||T1||/||T2|| : 7.7371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.946264 |
| 3 1 | 2 2 | 7 | | 0.276441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.038409 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | -0.027246 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.041448 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.035974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025636
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6112311338 16.6324452226
2 0.6130556811 16.6820936805
3 0.8799569845 23.9448475940
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.617277993541904
@@ 4 2 -123.615453446232664
@@ 4 3 -123.348552142813517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0200 %
Double Excitation Contribution : 3.9800 %
||T1||/||T2|| : 4.9118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.667557 |
| 3 2 | 1 1 | 7 | | -0.667557 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.057680 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.057680 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.057680 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.057680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.195980
Printed all double excitations greater than 0.039900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3733 %
Double Excitation Contribution : 4.6267 %
||T1||/||T2|| : 4.5402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.666893 |
| 3 2 | 1 1 | 7 | | 0.666893 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.051856 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.066616 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.060226 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.060226 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.066616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6584 %
Double Excitation Contribution : 19.3416 %
||T1||/||T2|| : 2.0421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.894733 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.413578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.179620
Printed all double excitations greater than 0.087958
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
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 0.5918085482 16.1039297825
2 0.6093697362 16.5817940171
3 0.8617956840 23.4506534676
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.636700579177983
@@ 4 2 -123.619139391152487
@@ 4 3 -123.366713443338398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7800 %
Double Excitation Contribution (+/-): 0.3262 % / 0.8938 %
||T1||/||T2|| : 8.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.670609 |
| 3 2 | 1 1 | 7 | | 0.670609 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.027260 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.024067 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.024067 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.027260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5472 %
Double Excitation Contribution (+/-): 0.3536 % / 1.0992 %
||T1||/||T2|| : 8.2361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.676191 |
| 3 2 | 1 1 | 7 | | 0.676191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.024289 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.032409 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.025925 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.025925 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.032409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7609 %
Double Excitation Contribution (+/-): 0.0350 % / 0.2041 %
||T1||/||T2|| : 20.4276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.989990 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | -0.014153 |
| 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | 0.014153 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.013684 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.016825 |
| 4 1 1 1 | 1 2 3 2 | 5 13 | (-) 981 | -0.014346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199761
Printed all double excitations greater than 0.009779
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.2285091273315771
Iter. 1: Coupled cluster CCSD energy : -124.2338135785108904
Iter. 2: Coupled cluster CCSD energy : -124.2405614680996706
Iter. 3: Coupled cluster CCSD energy : -124.2405165403208116
Iter. 4: Coupled cluster CCSD energy : -124.2404562530457213
Iter. 5: Coupled cluster CCSD energy : -124.2404542447017377
Iter. 6: Coupled cluster CCSD energy : -124.2404412835477245
Iter. 7: Coupled cluster CCSD energy : -124.2404407906389139
Iter. 8: Coupled cluster CCSD energy : -124.2404407786908109
Iter. 9: Coupled cluster CCSD energy : -124.2404407793791279
CCSD energy converged to within 0.10D-07 is -124.240440779379
Final 2-norm of the CC vector function: 1.29924018D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9834794102
Total RSTAR energy: -124.2285091273
Total CCSD energy: -124.2404407794
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3775347890 10.2732441968
2 0.5285501913 14.3825823298
3 0.5698583834 15.5066354150
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.862905990352345
@@ 1 2 -123.711890588077679
@@ 1 3 -123.670582396015718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6833 %
Double Excitation Contribution : 4.3167 %
||T1||/||T2|| : 4.7081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.974729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.056777 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.134588 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059030 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.052156 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.052156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195636
Printed all double excitations greater than 0.041553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.6086 %
Double Excitation Contribution : 77.3914 %
||T1||/||T2|| : 0.5405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | -0.260444 |
| 2 2 | 1 1 | 34 | | 0.269998 |
| 3 3 | 1 1 | 39 | | -0.269998 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.494086 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.361561 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.494086 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.361561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.095097
Printed all double excitations greater than 0.175945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.8292 %
Double Excitation Contribution : 30.1708 %
||T1||/||T2|| : 1.5213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.790812 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.232813 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.287232 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.232813 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.287232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.167128
Printed all double excitations greater than 0.109856
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3443819780 9.3711103197
2 0.4798320941 13.0568954688
3 0.5689358255 15.4815313374
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.896058801329531
@@ 1 2 -123.760608685279465
@@ 1 3 -123.671504953919637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1284 %
Double Excitation Contribution (+/-): 0.1259 % / 0.7457 %
||T1||/||T2|| : 10.6647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.985698 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047819 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032497 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.018784 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.025321 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.018784 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.025321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.018672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4045 %
Double Excitation Contribution (+/-): 0.0363 % / 0.5592 %
||T1||/||T2|| : 12.9202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.988694 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019023 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.016434 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.041402 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.041402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6240 %
Double Excitation Contribution (+/-): 0.5384 % / 0.8376 %
||T1||/||T2|| : 8.4660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.661150 |
| 2 2 | 2 1 | 35 | | -0.210729 |
| 3 3 | 1 1 | 39 | | 0.661167 |
| 3 3 | 2 1 | 40 | | -0.210734 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.038261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023461
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2805256174 7.6334903568
2 0.5261964949 14.3185349915
3 0.6979285122 18.9916008979
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.959915161943840
@@ 2 2 -123.714244284521826
@@ 2 3 -123.542512267131755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3684 %
Double Excitation Contribution : 4.6316 %
||T1||/||T2|| : 4.5377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.963351 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.078940 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.087696 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.087763 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.056874 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.044907 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.057131 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.056874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7747 %
Double Excitation Contribution : 9.2253 %
||T1||/||T2|| : 3.1368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.941487 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.254995 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.075851 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.072983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.190552
Printed all double excitations greater than 0.060746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9148 %
Double Excitation Contribution : 17.0852 %
||T1||/||T2|| : 2.2030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.244640 |
| 2 1 | 1 2 | 6 | | -0.844006 |
| 2 1 | 2 2 | 7 | | 0.222082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.299141 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.171531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.182115
Printed all double excitations greater than 0.082669
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1759478908 4.7877856581
2 0.5017838745 13.6542337991
3 0.6769077818 18.4195977242
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.064492888556785
@@ 2 2 -123.738656904890746
@@ 2 3 -123.563532997619944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5314 %
Double Excitation Contribution (+/-): 0.0538 % / 0.4148 %
||T1||/||T2|| : 14.5744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.950262 |
| 2 1 | 2 3 | 12 | | -0.298827 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018956 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030861 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.013691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2924 %
Double Excitation Contribution (+/-): 0.0697 % / 0.6379 %
||T1||/||T2|| : 11.8456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.290379 |
| 2 1 | 2 3 | 12 | | 0.952574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023951 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.017388 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.030480 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017238 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.034161 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.030719 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.025813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9590 %
Double Excitation Contribution (+/-): 0.4699 % / 1.5711 %
||T1||/||T2|| : 6.9280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.931509 |
| 2 1 | 2 2 | 7 | | 0.293149 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.034769 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.048176 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.031655 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.030874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197949
Printed all double excitations greater than 0.028572
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2805256174 7.6334903568
2 0.5261964949 14.3185349915
3 0.6979285122 18.9916008979
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.959915161943840
@@ 3 2 -123.714244284521840
@@ 3 3 -123.542512267131755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3684 %
Double Excitation Contribution : 4.6316 %
||T1||/||T2|| : 4.5377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.963351 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.078940 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.087696 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.087763 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.056874 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.044907 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.057131 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.056874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7747 %
Double Excitation Contribution : 9.2253 %
||T1||/||T2|| : 3.1368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.941487 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.254995 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.075851 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.072983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.190552
Printed all double excitations greater than 0.060746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9148 %
Double Excitation Contribution : 17.0852 %
||T1||/||T2|| : 2.2030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.244640 |
| 3 1 | 1 2 | 6 | | -0.844006 |
| 3 1 | 2 2 | 7 | | 0.222082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.299141 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.171531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.182115
Printed all double excitations greater than 0.082669
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1759478908 4.7877856581
2 0.5017838745 13.6542337991
3 0.6769077818 18.4195977242
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.064492888556785
@@ 3 2 -123.738656904890775
@@ 3 3 -123.563532997619944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5314 %
Double Excitation Contribution (+/-): 0.0538 % / 0.4148 %
||T1||/||T2|| : 14.5744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.950262 |
| 3 1 | 2 3 | 12 | | -0.298827 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018956 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030861 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.013691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2924 %
Double Excitation Contribution (+/-): 0.0697 % / 0.6379 %
||T1||/||T2|| : 11.8456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.290379 |
| 3 1 | 2 3 | 12 | | 0.952574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023951 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.017388 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017238 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.030480 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.034161 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.030719 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.025813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9590 %
Double Excitation Contribution (+/-): 0.4699 % / 1.5711 %
||T1||/||T2|| : 6.9280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.931509 |
| 3 1 | 2 2 | 7 | | 0.293149 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.031655 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.048176 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.034769 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.030874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197949
Printed all double excitations greater than 0.028572
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5285509184 14.3826021163
2 0.6113327724 16.6352109497
3 0.6265483138 17.0492468934
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.711889860936793
@@ 4 2 -123.629108006985646
@@ 4 3 -123.613892465563012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1716 %
Double Excitation Contribution : 84.8284 %
||T1||/||T2|| : 0.4229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.221186 |
| 3 2 | 1 1 | 7 | | -0.221186 |
| 4 1 | 1 3 | 5 | | -0.213335 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.809495 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.296186 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.296186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.077901
Printed all double excitations greater than 0.184205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8314 %
Double Excitation Contribution : 5.1686 %
||T1||/||T2|| : 4.2834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.660320 |
| 3 2 | 1 1 | 7 | | -0.660320 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.055079 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.055079 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.055079 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.055079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.194763
Printed all double excitations greater than 0.045469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6306 %
Double Excitation Contribution : 17.3694 %
||T1||/||T2|| : 2.1811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.613242 |
| 3 2 | 1 1 | 7 | | 0.613242 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.319378 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.107419 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.107419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.181803
Printed all double excitations greater than 0.083353
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5157337791 14.0338300121
2 0.5913577534 16.0916630322
3 0.6217831407 16.9195799372
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.724707000317380
@@ 4 2 -123.649083026019611
@@ 4 3 -123.618657638667457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.0823 %
Double Excitation Contribution (+/-): 0.5283 % / 70.3894 %
||T1||/||T2|| : 0.6404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.366134 |
| 3 2 | 1 1 | 7 | | -0.366134 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.737098 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.268936 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.268936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.107856
Printed all double excitations greater than 0.168425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4946 %
Double Excitation Contribution (+/-): 0.3311 % / 1.1743 %
||T1||/||T2|| : 8.0888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.666745 |
| 2 3 | 2 1 | 13 | | -0.201439 |
| 3 2 | 1 1 | 7 | | 0.666745 |
| 3 2 | 2 1 | 8 | | -0.201439 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.026524 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.026524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2057 %
Double Excitation Contribution (+/-): 0.3264 % / 4.4680 %
||T1||/||T2|| : 4.4562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.660510 |
| 3 2 | 1 1 | 7 | | 0.660510 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.159926 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.052944 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.052944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.195147
Printed all double excitations greater than 0.043792
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.2404407793791279
Iter. 1: Coupled cluster CC3 energy : -124.2455714777009206
Iter. 2: Coupled cluster CC3 energy : -124.2454532615931555
Iter. 3: Coupled cluster CC3 energy : -124.2457402893834200
Iter. 4: Coupled cluster CC3 energy : -124.2457737141209719
Iter. 5: Coupled cluster CC3 energy : -124.2457717077808610
Iter. 6: Coupled cluster CC3 energy : -124.2457714073213140
Iter. 7: Coupled cluster CC3 energy : -124.2457714429750268
Iter. 8: Coupled cluster CC3 energy : -124.2457714249416938
Iter. 9: Coupled cluster CC3 energy : -124.2457714296407971
CC3 energy converged to within 0.10D-07 is -124.245771429641
Final 2-norm of the CC vector function: 2.05224910D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9834794102
Total RSTAR energy: -124.2404407794
Total CC3 energy: -124.2457714296
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.569858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3730501648 10.1512113643
2 0.5008477458 13.6287604423
3 0.5510721571 14.9954361955
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.872721264830105
@@ 1 2 -123.744923683818499
@@ 1 3 -123.694699272494518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0640 %
Double Excitation Contribution : 4.9360 %
||T1||/||T2|| : 4.3885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.971861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.063081 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138975 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059116 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.044754 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.058800 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.044754 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.058800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.195002
Printed all double excitations greater than 0.044434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8299 %
Double Excitation Contribution : 84.1701 %
||T1||/||T2|| : 0.4337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | -0.247159 |
| 2 2 | 1 1 | 34 | | 0.211252 |
| 3 3 | 1 1 | 39 | | -0.211252 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.522011 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.370224 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.522011 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.370224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.079574
Printed all double excitations greater than 0.183488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4440 %
Double Excitation Contribution : 73.5560 %
||T1||/||T2|| : 0.5996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.445487 |
| 1 1 | 3 3 | 25 | | 0.117391 |
| 2 2 | 1 1 | 34 | | -0.145274 |
| 3 3 | 1 1 | 39 | | -0.145274 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.460014 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.375439 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.460014 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.375439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.102847
Printed all double excitations greater than 0.171530
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= 0.551072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373102 10.152614
2 0.501034 13.633825
3 0.551229 14.999699
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= 0.551229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373101 10.152604
2 0.501033 13.633790
3 0.551228 14.999672
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.694543619582689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0676 %
Double Excitation Contribution : 4.9324 %
||T1||/||T2|| : 4.3902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.971878 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.063035 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138944 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059126 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.044720 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.058768 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.044720 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.058768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8439 %
Double Excitation Contribution : 84.1561 %
||T1||/||T2|| : 0.4339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | -0.247275 |
| 2 2 | 1 1 | 34 | | 0.211342 |
| 3 3 | 1 1 | 39 | | -0.211342 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.521914 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.370271 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.521914 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.370271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.079609
Printed all double excitations greater than 0.183473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.6649 %
Double Excitation Contribution : 73.3351 %
||T1||/||T2|| : 0.6030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.447703 |
| 1 1 | 3 3 | 25 | | 0.117276 |
| 2 2 | 1 1 | 34 | | -0.145602 |
| 3 3 | 1 1 | 39 | | -0.145602 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.458996 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.375213 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.458996 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.375213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.103276
Printed all double excitations greater than 0.171272
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= 0.501033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373235 10.156249
2 0.501528 13.647260
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= 0.501528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373234 10.156219
2 0.501524 13.647151
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 -123.744247834949277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0791 %
Double Excitation Contribution : 4.9209 %
||T1||/||T2|| : 4.3956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.971934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.062909 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138861 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059130 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.044594 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.058648 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.044594 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.058648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.195017
Printed all double excitations greater than 0.044366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9093 %
Double Excitation Contribution : 84.0907 %
||T1||/||T2|| : 0.4350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | -0.247606 |
| 2 2 | 1 1 | 34 | | 0.211875 |
| 3 3 | 1 1 | 39 | | -0.211875 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.521552 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.370357 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.521552 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.370357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.079773
Printed all double excitations greater than 0.183402
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373552 10.164880
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373552 10.164862
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 -123.872219609390285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1053 %
Double Excitation Contribution : 4.8947 %
||T1||/||T2|| : 4.4080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.972058 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.062644 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138693 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059145 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.044298 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.058371 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.044298 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.058371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.195044
Printed all double excitations greater than 0.044248
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.568936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3398525636 9.2478586820
2 0.4796954935 13.0531783774
3 0.5711070176 15.5406124810
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.905918866074231
@@ 1 2 -123.766075936142187
@@ 1 3 -123.674664412036719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9941 %
Double Excitation Contribution (+/-): 0.1499 % / 0.8560 %
||T1||/||T2|| : 9.9202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.985182 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.049039 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.033027 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.021987 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028444 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.021987 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3281 %
Double Excitation Contribution (+/-): 0.0426 % / 0.6293 %
||T1||/||T2|| : 12.1583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.988583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020567 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.016623 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.043561 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.043561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2165 %
Double Excitation Contribution (+/-): 0.7589 % / 1.0246 %
||T1||/||T2|| : 7.4208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.659239 |
| 2 2 | 2 1 | 35 | | -0.212074 |
| 3 3 | 1 1 | 39 | | 0.659251 |
| 3 3 | 2 1 | 40 | | -0.212077 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027382 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027383 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.049241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026710
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= 0.571107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339848 9.247738
2 0.479695 13.053162
3 0.571112 15.540746
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.674659503077578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9941 %
Double Excitation Contribution (+/-): 0.1499 % / 0.8560 %
||T1||/||T2|| : 9.9202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.985181 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.049039 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.033027 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.021987 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028444 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.021987 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3281 %
Double Excitation Contribution (+/-): 0.0426 % / 0.6293 %
||T1||/||T2|| : 12.1583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.988583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020567 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.016623 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.043560 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.043560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2165 %
Double Excitation Contribution (+/-): 0.7589 % / 1.0246 %
||T1||/||T2|| : 7.4208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.659239 |
| 2 2 | 2 1 | 35 | | -0.212074 |
| 3 3 | 1 1 | 39 | | 0.659251 |
| 3 3 | 2 1 | 40 | | -0.212078 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027382 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027383 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.049241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026710
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= 0.479695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340087 9.254240
2 0.479737 13.054301
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.766034679912138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9978 %
Double Excitation Contribution (+/-): 0.1492 % / 0.8531 %
||T1||/||T2|| : 9.9386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.985201 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048995 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.033015 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.021906 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028366 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.021906 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3293 %
Double Excitation Contribution (+/-): 0.0424 % / 0.6283 %
||T1||/||T2|| : 12.1694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.988589 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020534 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.016620 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.043544 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.043544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016380
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340424 9.263415
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340424 9.263399
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 -123.905347761839138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0042 %
Double Excitation Contribution (+/-): 0.1481 % / 0.8478 %
||T1||/||T2|| : 9.9709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.985215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048940 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.033011 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.021729 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028220 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.021729 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019958
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.697929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2776274310 7.5546266918
2 0.5241581935 14.2630699911
3 0.6729583034 18.3121269498
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.968143998655151
@@ 2 2 -123.721613236106521
@@ 2 3 -123.572813126289461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8826 %
Double Excitation Contribution : 5.1174 %
||T1||/||T2|| : 4.3059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.961516 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086966 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090754 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089560 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.057211 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.053044 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.056309 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.057211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.194815
Printed all double excitations greater than 0.045243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7458 %
Double Excitation Contribution : 10.2542 %
||T1||/||T2|| : 2.9584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.936629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.269735 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.080496 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.077014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.189469
Printed all double excitations greater than 0.064044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1195 %
Double Excitation Contribution : 88.8805 %
||T1||/||T2|| : 0.3537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.281284 |
| 2 1 | 1 2 | 6 | | -0.126753 |
| 2 1 | 3 3 | 13 | | -0.081605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.818081 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.419429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.066692
Printed all double excitations greater than 0.188553
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= 0.672958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277681 7.556090
2 0.524193 14.264030
3 0.673311 18.321732
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= 0.673311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277681 7.556071
2 0.524193 14.264017
3 0.673306 18.321599
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.572465039960534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8865 %
Double Excitation Contribution : 5.1135 %
||T1||/||T2|| : 4.3077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.961531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086893 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090723 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089551 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.057205 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.053000 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.056305 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.057205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.194819
Printed all double excitations greater than 0.045226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7515 %
Double Excitation Contribution : 10.2485 %
||T1||/||T2|| : 2.9593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.936656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.269659 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.080462 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.077007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2234 %
Double Excitation Contribution : 88.7766 %
||T1||/||T2|| : 0.3556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.282586 |
| 2 1 | 1 2 | 6 | | -0.127814 |
| 2 1 | 3 3 | 13 | | -0.081590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.817438 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.419463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.067003
Printed all double excitations greater than 0.188443
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= 0.524193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277982 7.564262
2 0.524390 14.269391
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= 0.524390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277981 7.564252
2 0.524390 14.269384
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 -123.721381188375744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9122 %
Double Excitation Contribution : 5.0878 %
||T1||/||T2|| : 4.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.961637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086452 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090617 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089507 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.057183 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.052568 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.056307 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.057183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.194846
Printed all double excitations greater than 0.045112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8017 %
Double Excitation Contribution : 10.1983 %
||T1||/||T2|| : 2.9674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.936900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.268940 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.080331 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.076847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.189528
Printed all double excitations greater than 0.063869
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278412 7.575963
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278411 7.575945
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 -123.967360552851900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9484 %
Double Excitation Contribution : 5.0516 %
||T1||/||T2|| : 4.3354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.961791 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.085837 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090459 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089436 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.057143 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.051984 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.056295 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.057143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.194883
Printed all double excitations greater than 0.044952
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.676908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1747617105 4.7555080483
2 0.4997606800 13.5991798770
3 0.6576130256 17.8945607003
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.071009719190570
@@ 2 2 -123.746010749621348
@@ 2 3 -123.588158404069475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4700 %
Double Excitation Contribution (+/-): 0.0614 % / 0.4686 %
||T1||/||T2|| : 13.7001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.951247 |
| 2 1 | 2 3 | 12 | | -0.294949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021335 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.031804 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019861 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016435 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.015091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1791 %
Double Excitation Contribution (+/-): 0.0875 % / 0.7334 %
||T1||/||T2|| : 10.9918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.286467 |
| 2 1 | 2 3 | 12 | | 0.953251 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024471 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.035312 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.020139 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036759 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.030878 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.6074 %
Double Excitation Contribution (+/-): 0.6349 % / 68.7578 %
||T1||/||T2|| : 0.6641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.544320 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.729164 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.335675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.110648
Printed all double excitations greater than 0.166604
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= 0.657613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174783 4.756091
2 0.499781 13.599724
3 0.657875 17.901684
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= 0.657875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174783 4.756084
2 0.499780 13.599716
3 0.657872 17.901612
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.587899280006340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4701 %
Double Excitation Contribution (+/-): 0.0614 % / 0.4686 %
||T1||/||T2|| : 13.7006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.951239 |
| 2 1 | 2 3 | 12 | | -0.294974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021329 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.031804 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019858 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016436 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.015092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1792 %
Double Excitation Contribution (+/-): 0.0875 % / 0.7333 %
||T1||/||T2|| : 10.9924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.286488 |
| 2 1 | 2 3 | 12 | | 0.953245 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024471 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.035313 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.020138 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036749 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.030880 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.7663 %
Double Excitation Contribution (+/-): 0.6327 % / 68.6010 %
||T1||/||T2|| : 0.6666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.545746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.728218 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.335549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.110935
Printed all double excitations greater than 0.166414
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= 0.499780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174996 4.761889
2 0.500009 13.605933
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= 0.500009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174996 4.761883
2 0.500009 13.605928
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 -123.745762778112820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4734 %
Double Excitation Contribution (+/-): 0.0610 % / 0.4656 %
||T1||/||T2|| : 13.7439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.951178 |
| 2 1 | 2 3 | 12 | | -0.295207 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021228 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.031753 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019842 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016280 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.014965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1857 %
Double Excitation Contribution (+/-): 0.0863 % / 0.7280 %
||T1||/||T2|| : 11.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.286772 |
| 2 1 | 2 3 | 12 | | 0.953190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024425 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.035041 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.019963 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036666 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.030864 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018048
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175357 4.771694
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175356 4.771686
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 -124.070415194549057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4787 %
Double Excitation Contribution (+/-): 0.0603 % / 0.4610 %
||T1||/||T2|| : 13.8138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.951093 |
| 2 1 | 2 3 | 12 | | -0.295540 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021062 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.031673 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019823 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016030 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.014739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014440
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.697929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2776274310 7.5546266918
2 0.5241581935 14.2630699911
3 0.6729583034 18.3121269498
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.968143998655151
@@ 3 2 -123.721613236106549
@@ 3 3 -123.572813126289461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8826 %
Double Excitation Contribution : 5.1174 %
||T1||/||T2|| : 4.3059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.961516 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086966 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090754 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089560 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.057211 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.053044 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.056309 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.057211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.194815
Printed all double excitations greater than 0.045243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7458 %
Double Excitation Contribution : 10.2542 %
||T1||/||T2|| : 2.9584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.936629 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.269735 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.080496 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.077014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.189469
Printed all double excitations greater than 0.064044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1195 %
Double Excitation Contribution : 88.8805 %
||T1||/||T2|| : 0.3537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.281284 |
| 3 1 | 1 2 | 6 | | -0.126753 |
| 3 1 | 3 3 | 13 | | -0.081605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.818081 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.419429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.066692
Printed all double excitations greater than 0.188553
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= 0.672958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277681 7.556090
2 0.524193 14.264030
3 0.673311 18.321732
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= 0.673311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277681 7.556071
2 0.524193 14.264017
3 0.673306 18.321599
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.572465039960534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8865 %
Double Excitation Contribution : 5.1135 %
||T1||/||T2|| : 4.3077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.961531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086893 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090723 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089551 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.057205 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.053000 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.056305 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.057205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.194819
Printed all double excitations greater than 0.045226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7515 %
Double Excitation Contribution : 10.2485 %
||T1||/||T2|| : 2.9593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.936656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.269659 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.080462 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.077007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2234 %
Double Excitation Contribution : 88.7766 %
||T1||/||T2|| : 0.3556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.282586 |
| 3 1 | 1 2 | 6 | | -0.127814 |
| 3 1 | 3 3 | 13 | | -0.081590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.817438 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.419463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.067003
Printed all double excitations greater than 0.188443
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= 0.524193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277982 7.564262
2 0.524390 14.269391
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= 0.524390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277981 7.564252
2 0.524390 14.269384
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 -123.721381188375773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9122 %
Double Excitation Contribution : 5.0878 %
||T1||/||T2|| : 4.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.961637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086452 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090617 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089507 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.057183 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.052568 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.056307 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.057183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.194846
Printed all double excitations greater than 0.045112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8017 %
Double Excitation Contribution : 10.1983 %
||T1||/||T2|| : 2.9674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.936900 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.268940 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.080331 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.076847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.189528
Printed all double excitations greater than 0.063869
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278412 7.575963
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278411 7.575945
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 -123.967360552851900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9484 %
Double Excitation Contribution : 5.0516 %
||T1||/||T2|| : 4.3354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.961791 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.085837 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090459 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089436 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.057143 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.051984 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.056295 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.057143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.194883
Printed all double excitations greater than 0.044952
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.676908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1747617105 4.7555080483
2 0.4997606800 13.5991798770
3 0.6576130256 17.8945607003
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.071009719190570
@@ 3 2 -123.746010749621362
@@ 3 3 -123.588158404069475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4700 %
Double Excitation Contribution (+/-): 0.0614 % / 0.4686 %
||T1||/||T2|| : 13.7001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.951247 |
| 3 1 | 2 3 | 12 | | -0.294949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021335 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.031804 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019861 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016435 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.015091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1791 %
Double Excitation Contribution (+/-): 0.0875 % / 0.7334 %
||T1||/||T2|| : 10.9918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.286467 |
| 3 1 | 2 3 | 12 | | 0.953251 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024471 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.020139 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.035312 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036759 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.030878 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.6074 %
Double Excitation Contribution (+/-): 0.6349 % / 68.7578 %
||T1||/||T2|| : 0.6641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.544320 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.729164 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.335675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.110648
Printed all double excitations greater than 0.166604
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= 0.657613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174783 4.756091
2 0.499781 13.599724
3 0.657875 17.901684
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= 0.657875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174783 4.756084
2 0.499780 13.599716
3 0.657872 17.901612
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.587899280006340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4701 %
Double Excitation Contribution (+/-): 0.0614 % / 0.4686 %
||T1||/||T2|| : 13.7006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.951239 |
| 3 1 | 2 3 | 12 | | -0.294974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021329 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.031804 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019858 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016436 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.015092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1792 %
Double Excitation Contribution (+/-): 0.0875 % / 0.7333 %
||T1||/||T2|| : 10.9924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.286488 |
| 3 1 | 2 3 | 12 | | 0.953245 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024471 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.020138 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.035313 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036749 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.030880 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.7663 %
Double Excitation Contribution (+/-): 0.6327 % / 68.6010 %
||T1||/||T2|| : 0.6666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.545746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.728218 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.335549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.110935
Printed all double excitations greater than 0.166414
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= 0.499780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174996 4.761889
2 0.500009 13.605933
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= 0.500009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174996 4.761883
2 0.500009 13.605928
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 -123.745762778112834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4734 %
Double Excitation Contribution (+/-): 0.0610 % / 0.4656 %
||T1||/||T2|| : 13.7439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.951178 |
| 3 1 | 2 3 | 12 | | -0.295207 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021228 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.031753 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019842 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016280 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.014965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1857 %
Double Excitation Contribution (+/-): 0.0863 % / 0.7280 %
||T1||/||T2|| : 11.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.286772 |
| 3 1 | 2 3 | 12 | | 0.953190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024425 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.019963 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.035041 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036666 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.030864 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018048
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175357 4.771694
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175356 4.771686
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 -124.070415194549057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4787 %
Double Excitation Contribution (+/-): 0.0603 % / 0.4610 %
||T1||/||T2|| : 13.8138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.951093 |
| 3 1 | 2 3 | 12 | | -0.295540 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021062 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.031673 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019823 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016030 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.014739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014440
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.626548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5002582984 13.6127207613
2 0.6114937402 16.6395911062
3 0.6238147338 16.9748623972
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.745513131266662
@@ 4 2 -123.634277689455701
@@ 4 3 -123.621956695844673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1795 %
Double Excitation Contribution : 89.8205 %
||T1||/||T2|| : 0.3366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.169327 |
| 3 2 | 1 1 | 7 | | -0.169327 |
| 4 1 | 1 3 | 5 | | -0.198336 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.839843 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.297502 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.297502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.063811
Printed all double excitations greater than 0.189547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2301 %
Double Excitation Contribution : 6.7699 %
||T1||/||T2|| : 3.7110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.653740 |
| 3 2 | 1 1 | 7 | | -0.653740 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.067860 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.052587 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.067860 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.067860 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.052587 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.067860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.193111
Printed all double excitations greater than 0.052038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4845 %
Double Excitation Contribution : 13.5155 %
||T1||/||T2|| : 2.5296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.628667 |
| 3 2 | 1 1 | 7 | | 0.628667 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.240190 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.074667 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.074667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.185994
Printed all double excitations greater than 0.073527
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= 0.623815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500287 13.613501
2 0.611495 16.639620
3 0.623816 16.974902
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.621955244403637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1812 %
Double Excitation Contribution : 89.8188 %
||T1||/||T2|| : 0.3367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.169352 |
| 3 2 | 1 1 | 7 | | -0.169352 |
| 4 1 | 1 3 | 5 | | -0.198333 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.839834 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.297499 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.297499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.063816
Printed all double excitations greater than 0.189546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2301 %
Double Excitation Contribution : 6.7699 %
||T1||/||T2|| : 3.7110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.653740 |
| 3 2 | 1 1 | 7 | | -0.653740 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.067860 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.052587 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.067860 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.067860 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.052587 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.067860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.193111
Printed all double excitations greater than 0.052038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4817 %
Double Excitation Contribution : 13.5183 %
||T1||/||T2|| : 2.5293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.628656 |
| 3 2 | 1 1 | 7 | | 0.628656 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.240241 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.074685 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.074685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.185991
Printed all double excitations greater than 0.073534
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= 0.611495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500418 13.617058
2 0.611509 16.640003
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.634262558385657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1880 %
Double Excitation Contribution : 89.8120 %
||T1||/||T2|| : 0.3368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.169401 |
| 3 2 | 1 1 | 7 | | -0.169401 |
| 4 1 | 1 3 | 5 | | -0.198417 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.839779 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.297522 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.297522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.063837
Printed all double excitations greater than 0.189538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2385 %
Double Excitation Contribution : 6.7615 %
||T1||/||T2|| : 3.7134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.653772 |
| 3 2 | 1 1 | 7 | | -0.653772 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.067785 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.052550 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.067785 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.067785 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.052550 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.067785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.193120
Printed all double excitations greater than 0.052006
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501533 13.647399
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.501533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501522 13.647109
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.744249386211592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2918 %
Double Excitation Contribution : 89.7082 %
||T1||/||T2|| : 0.3387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.170425 |
| 3 2 | 1 1 | 7 | | -0.170425 |
| 4 1 | 1 3 | 5 | | -0.199124 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.838931 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.297860 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.297860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.064162
Printed all double excitations greater than 0.189429
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.621783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4850066786 13.1977030768
2 0.5926779545 16.1275875339
3 0.6193273264 16.8527538296
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.760764751004942
@@ 4 2 -123.653093475097478
@@ 4 3 -123.626444103271197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1796 %
Double Excitation Contribution (+/-): 0.7332 % / 81.0872 %
||T1||/||T2|| : 0.4714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.289582 |
| 3 2 | 1 1 | 7 | | -0.289582 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.796197 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.282556 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.282556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.085275
Printed all double excitations greater than 0.180909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0276 %
Double Excitation Contribution (+/-): 0.4264 % / 1.5460 %
||T1||/||T2|| : 7.0498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.664240 |
| 2 3 | 2 1 | 13 | | -0.203100 |
| 3 2 | 1 1 | 7 | | 0.664240 |
| 3 2 | 2 1 | 8 | | -0.203100 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.032927 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.032927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198018
Printed all double excitations greater than 0.028088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1577 %
Double Excitation Contribution (+/-): 0.4301 % / 3.4122 %
||T1||/||T2|| : 5.0026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.662866 |
| 3 2 | 1 1 | 7 | | 0.662866 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.116291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.196120
Printed all double excitations greater than 0.039203
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= 0.619327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485034 13.198441
2 0.592673 16.127440
3 0.619323 16.852637
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.626448395315421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1859 %
Double Excitation Contribution (+/-): 0.7332 % / 81.0809 %
||T1||/||T2|| : 0.4715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.289632 |
| 3 2 | 1 1 | 7 | | -0.289632 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.796165 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.282545 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.282545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.085290
Printed all double excitations greater than 0.180902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0276 %
Double Excitation Contribution (+/-): 0.4264 % / 1.5460 %
||T1||/||T2|| : 7.0498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.664240 |
| 2 3 | 2 1 | 13 | | -0.203100 |
| 3 2 | 1 1 | 7 | | 0.664240 |
| 3 2 | 2 1 | 8 | | -0.203100 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.032927 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.032927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198018
Printed all double excitations greater than 0.028088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1570 %
Double Excitation Contribution (+/-): 0.4301 % / 3.4129 %
||T1||/||T2|| : 5.0021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.662864 |
| 3 2 | 1 1 | 7 | | 0.662864 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.116318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.196119
Printed all double excitations greater than 0.039207
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= 0.592673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485326 13.206400
2 0.592689 16.127898
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 -123.653082082132698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2250 %
Double Excitation Contribution (+/-): 0.7308 % / 81.0442 %
||T1||/||T2|| : 0.4721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.289935 |
| 3 2 | 1 1 | 7 | | -0.289935 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.795885 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.282633 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.282633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.085382
Printed all double excitations greater than 0.180859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0321 %
Double Excitation Contribution (+/-): 0.4253 % / 1.5426 %
||T1||/||T2|| : 7.0581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.664264 |
| 2 3 | 2 1 | 13 | | -0.203089 |
| 3 2 | 1 1 | 7 | | 0.664264 |
| 3 2 | 2 1 | 8 | | -0.203089 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.032859 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.032859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198022
Printed all double excitations greater than 0.028056
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.485326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486457 13.237170
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486447 13.236907
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.759324021337036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4373 %
Double Excitation Contribution (+/-): 0.7228 % / 80.8399 %
||T1||/||T2|| : 0.4754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.291597 |
| 3 2 | 1 1 | 7 | | -0.291597 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.794623 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.282678 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.282678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.085877
Printed all double excitations greater than 0.180624
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.9834794102
Total MP2 energy: -124.2259002864
Total CC2 energy: -124.2285091273
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3768570 | 10.25480 | 82710.561 | 97.71 |
| ^1A1 | 2 | 0.5872906 | 15.98099 | 128895.383 | 97.88 |
| ^1A1 | 3 | 0.6130546 | 16.68207 | 134549.941 | 96.39 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3408097 | 9.27390 | 74799.092 | 99.53 |
| ^3A1 | 2 | 0.4739203 | 12.89603 | 104013.485 | 99.82 |
| ^3A1 | 3 | 0.5707150 | 15.52994 | 125257.461 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2815089 | 7.66025 | 61784.062 | 97.64 |
| ^1B1 | 2 | 0.5360336 | 14.58622 | 117645.772 | 97.58 |
| ^1B1 | 3 | 0.6906633 | 18.79390 | 151583.070 | 95.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1697588 | 4.61937 | 37257.740 | 99.74 |
| ^3B1 | 2 | 0.4982864 | 13.55906 | 109361.225 | 99.74 |
| ^3B1 | 3 | 0.6694871 | 18.21767 | 146935.435 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2815089 | 7.66025 | 61784.062 | 97.64 |
| ^1B2 | 2 | 0.5360336 | 14.58622 | 117645.772 | 97.58 |
| ^1B2 | 3 | 0.6906633 | 18.79390 | 151583.070 | 95.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1697588 | 4.61937 | 37257.740 | 99.74 |
| ^3B2 | 2 | 0.4982864 | 13.55906 | 109361.225 | 99.74 |
| ^3B2 | 3 | 0.6694871 | 18.21767 | 146935.435 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6112311 | 16.63245 | 134149.727 | 96.02 |
| ^1A2 | 2 | 0.6130557 | 16.68209 | 134550.168 | 95.37 |
| ^1A2 | 3 | 0.8799570 | 23.94485 | 193128.233 | 80.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5918085 | 16.10393 | 129886.962 | 98.78 |
| ^3A2 | 2 | 0.6093697 | 16.58179 | 133741.197 | 98.55 |
| ^3A2 | 3 | 0.8617957 | 23.45065 | 189142.288 | 99.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.8516520790
2 ^1A1 -123.6412185430
3 ^1A1 -123.6154544816
1 ^3A1 -123.8876993866
2 ^3A1 -123.7545888158
3 ^3A1 -123.6577941381
1 ^1B1 -123.9470002230
2 ^1B1 -123.6924755432
3 ^1B1 -123.5378458348
1 ^3B1 -124.0587503714
2 ^3B1 -123.7302227197
3 ^3B1 -123.5590220202
1 ^1B2 -123.9470002230
2 ^1B2 -123.6924755432
3 ^1B2 -123.5378458348
1 ^3B2 -124.0587503714
2 ^3B2 -123.7302227197
3 ^3B2 -123.5590220202
1 ^1A2 -123.6172779935
2 ^1A2 -123.6154534462
3 ^1A2 -123.3485521428
1 ^3A2 -123.6367005792
2 ^3A2 -123.6191393912
3 ^3A2 -123.3667134433
Total SCF energy: -123.9834794102
Total RSTAR energy: -124.2285091273
Total CCSD energy: -124.2404407794
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3775348 | 10.27324 | 82859.308 | 95.68 |
| ^1A1 | 2 | 0.5285502 | 14.38258 | 116003.357 | 22.61 |
| ^1A1 | 3 | 0.5698584 | 15.50664 | 125069.457 | 69.83 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3443820 | 9.37111 | 75583.107 | 99.13 |
| ^3A1 | 2 | 0.4798321 | 13.05690 | 105310.971 | 99.40 |
| ^3A1 | 3 | 0.5689358 | 15.48153 | 124866.979 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2805256 | 7.63349 | 61568.256 | 95.37 |
| ^1B1 | 2 | 0.5261965 | 14.31853 | 115486.781 | 90.77 |
| ^1B1 | 3 | 0.6979285 | 18.99160 | 153177.602 | 82.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1759479 | 4.78779 | 38616.098 | 99.53 |
| ^3B1 | 2 | 0.5017839 | 13.65423 | 110128.830 | 99.29 |
| ^3B1 | 3 | 0.6769078 | 18.41960 | 148564.085 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2805256 | 7.63349 | 61568.256 | 95.37 |
| ^1B2 | 2 | 0.5261965 | 14.31853 | 115486.781 | 90.77 |
| ^1B2 | 3 | 0.6979285 | 18.99160 | 153177.602 | 82.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1759479 | 4.78779 | 38616.098 | 99.53 |
| ^3B2 | 2 | 0.5017839 | 13.65423 | 110128.830 | 99.29 |
| ^3B2 | 3 | 0.6769078 | 18.41960 | 148564.085 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5285509 | 14.38260 | 116003.517 | 15.17 |
| ^1A2 | 2 | 0.6113328 | 16.63521 | 134172.034 | 94.83 |
| ^1A2 | 3 | 0.6265483 | 17.04925 | 137511.459 | 82.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5157338 | 14.03383 | 113190.480 | 29.08 |
| ^3A2 | 2 | 0.5913578 | 16.09166 | 129788.024 | 98.49 |
| ^3A2 | 3 | 0.6217831 | 16.91958 | 136465.624 | 95.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.8629059904
2 ^1A1 -123.7118905881
3 ^1A1 -123.6705823960
1 ^3A1 -123.8960588013
2 ^3A1 -123.7606086853
3 ^3A1 -123.6715049539
1 ^1B1 -123.9599151619
2 ^1B1 -123.7142442845
3 ^1B1 -123.5425122671
1 ^3B1 -124.0644928886
2 ^3B1 -123.7386569049
3 ^3B1 -123.5635329976
1 ^1B2 -123.9599151619
2 ^1B2 -123.7142442845
3 ^1B2 -123.5425122671
1 ^3B2 -124.0644928886
2 ^3B2 -123.7386569049
3 ^3B2 -123.5635329976
1 ^1A2 -123.7118898609
2 ^1A2 -123.6291080070
3 ^1A2 -123.6138924656
1 ^3A2 -123.7247070003
2 ^3A2 -123.6490830260
3 ^3A2 -123.6186576387
Total SCF energy: -123.9834794102
Total RSTAR energy: -124.2404407794
Total CC3 energy: -124.2457714296
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3735518 | 10.16486 | 81985.147 | 95.11 |
| ^1A1 | 2 | 0.5015236 | 13.64715 | 110071.705 | 15.91 |
| ^1A1 | 3 | 0.5512278 | 14.99967 | 120980.519 | 26.66 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3404237 | 9.26340 | 74714.358 | 99.00 |
| ^3A1 | 2 | 0.4797367 | 13.05430 | 105290.045 | 99.33 |
| ^3A1 | 3 | 0.5711119 | 15.54075 | 125344.578 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2784109 | 7.57595 | 61104.124 | 94.95 |
| ^1B1 | 2 | 0.5243902 | 14.26938 | 115090.354 | 89.80 |
| ^1B1 | 3 | 0.6733064 | 18.32160 | 147773.670 | 11.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1753562 | 4.77169 | 38486.245 | 99.48 |
| ^3B1 | 2 | 0.5000087 | 13.60593 | 109739.213 | 99.19 |
| ^3B1 | 3 | 0.6578721 | 17.90161 | 144386.246 | 30.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2784109 | 7.57595 | 61104.124 | 94.95 |
| ^1B2 | 2 | 0.5243902 | 14.26938 | 115090.354 | 89.80 |
| ^1B2 | 3 | 0.6733064 | 18.32160 | 147773.670 | 11.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1753562 | 4.77169 | 38486.245 | 99.48 |
| ^3B2 | 2 | 0.5000087 | 13.60593 | 109739.213 | 99.19 |
| ^3B2 | 3 | 0.6578721 | 17.90161 | 144386.246 | 30.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5015220 | 13.64711 | 110071.365 | 10.29 |
| ^1A2 | 2 | 0.6115089 | 16.64000 | 134210.683 | 93.24 |
| ^1A2 | 3 | 0.6238162 | 16.97490 | 136911.826 | 86.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4864474 | 13.23691 | 106762.865 | 18.44 |
| ^3A2 | 2 | 0.5926893 | 16.12790 | 130080.275 | 98.03 |
| ^3A2 | 3 | 0.6193230 | 16.85264 | 135925.693 | 96.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.8722196094
2 ^1A1 -123.7442478349
3 ^1A1 -123.6945436196
1 ^3A1 -123.9053477618
2 ^3A1 -123.7660346799
3 ^3A1 -123.6746595031
1 ^1B1 -123.9673605529
2 ^1B1 -123.7213811884
3 ^1B1 -123.5724650400
1 ^3B1 -124.0704151945
2 ^3B1 -123.7457627781
3 ^3B1 -123.5878992800
1 ^1B2 -123.9673605529
2 ^1B2 -123.7213811884
3 ^1B2 -123.5724650400
1 ^3B2 -124.0704151945
2 ^3B2 -123.7457627781
3 ^3B2 -123.5878992800
1 ^1A2 -123.7442493862
2 ^1A2 -123.6342625584
3 ^1A2 -123.6219552444
1 ^3A2 -123.7593240213
2 ^3A2 -123.6530820821
3 ^3A2 -123.6264483953
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 820.798 118.056
Date and time (Linux) : Wed Oct 9 15:39:48 2019
Host name : nazare022.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 41 seconds
Total wall time used in DALTON: 1 minute 58 seconds
Date and time (Linux) : Wed Oct 9 15:39:48 2019
Host name : nazare022.cluster
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