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Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:20:13 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-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-pVTZ
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-pVTZ"
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-pVTZ"
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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
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: 32 16 16 6
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B pz 7
6 B pz 10
7 B pz 13
8 B dxx 14
9 B dyy 17
10 B dzz 19
11 B dxx 20
12 B dyy 23
13 B dzz 25
14 B fxxz 28
15 B fyyz 33
16 B fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 B px 5
34 B px 8
35 B px 11
36 B dxz 16
37 B dxz 22
38 B fxxx 26
39 B fxyy 29
40 B fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 B py 6
50 B py 9
51 B py 12
52 B dyz 18
53 B dyz 24
54 B fxxy 27
55 B fyyy 32
56 B fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 B dxy 15
66 B dxy 21
67 B fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
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: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.64 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.17 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 16:20:14 2019
Host name : nazare076.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** 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 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.708143719 2.65D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.995105
@ MULPOP B 0.27; F -0.27;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.021412069 6.80D-01 -3.13D-01 5 1 1 0
Virial theorem: -V/T = 1.984047
@ MULPOP B -0.13; F 0.13;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.040409601 1.96D-01 -1.90D-02 5 1 1 0
Virial theorem: -V/T = 1.992254
@ MULPOP B -0.20; F 0.20;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.042875672 7.06D-02 -2.47D-03 5 1 1 0
Virial theorem: -V/T = 1.989794
@ MULPOP B -0.18; F 0.18;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.043207454 1.33D-02 -3.32D-04 5 1 1 0
Virial theorem: -V/T = 1.990526
@ MULPOP B -0.19; F 0.19;
-----------------------------------------------------------------------------
@ 6 -124.043231295 1.96D-03 -2.38D-05 5 1 1 0
Virial theorem: -V/T = 1.990441
@ MULPOP B -0.19; F 0.19;
-----------------------------------------------------------------------------
@ 7 -124.043231874 2.72D-04 -5.79D-07 5 1 1 0
Virial theorem: -V/T = 1.990457
@ MULPOP B -0.19; F 0.19;
-----------------------------------------------------------------------------
@ 8 -124.043231883 4.23D-05 -9.04D-09 5 1 1 0
Virial theorem: -V/T = 1.990455
@ MULPOP B -0.19; F 0.19;
-----------------------------------------------------------------------------
@ 9 -124.043231883 6.19D-06 -2.42D-10 5 1 1 0
Virial theorem: -V/T = 1.990455
@ MULPOP B -0.19; F 0.19;
-----------------------------------------------------------------------------
@ 10 -124.043231883 6.70D-07 -2.84D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.043231882801 6.70D-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 -26.43325810 -7.64866652 -1.85200302 -0.95810158 -0.37387825
0.16117835 0.23646685 0.54313910 0.54562567 0.76273173
0.91162256 0.97215830 1.42847103 1.74308043 1.92944908
2.04967245 2.21243295 2.36680878 2.75428505 3.37625308
3.55455387 4.02036493 4.80343463 6.51614540 7.44486263
2 B1 -0.86113545 0.12460059 0.34731788 0.69419562 0.94800786
1.21258186 1.92283020 2.03345944 2.31656303 2.47709122
3.35214395 4.85128314 7.25522148 7.57986811 9.04904271
9.99724137
3 B2 -0.86113545 0.12460059 0.34731788 0.69419562 0.94800786
1.21258186 1.92283020 2.03345944 2.31656303 2.47709122
3.35214395 4.85128314 7.25522148 7.57986811 9.04904271
9.99724137
4 A2 0.54313910 1.74308043 2.04967245 2.75428505 7.44486263
8.95926851
E(LUMO) : 0.12460059 au (symmetry 3)
- E(HOMO) : -0.37387825 au (symmetry 1)
------------------------------------------
gap : 0.49847884 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.387 0.078
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.043231882801
@ Nuclear repulsion: 23.684210526316
@ Electronic energy: -147.727442409116
@ Final gradient norm: 0.000000669777
Date and time (Linux) : Wed Oct 9 16:20:14 2019
Host name : nazare076.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0016 0.9980 -0.0493 0.0299 0.0017 0.0085 -0.0802
2 B :s 0.0063 0.0058 0.3128 -0.4117 0.7145 -0.0600 0.0349
3 B :s 0.0003 0.0079 -0.0130 0.0049 -0.0376 -0.6463 0.7693
4 B :s -0.0031 -0.0067 -0.1062 0.1700 0.2885 2.8974 -3.4635
5 B :pz 0.0006 0.0305 0.4027 -0.5126 -0.6215 0.2940 -0.1530
6 B :pz 0.0037 -0.0174 -0.1473 0.1744 0.1035 -0.5655 -0.9640
7 B :pz -0.0001 -0.0104 -0.1409 0.1939 0.1190 0.9983 1.0683
8 B :dxx -0.0002 -0.0016 -0.0150 0.0145 0.0071 -0.0743 0.1312
9 B :dyy -0.0002 -0.0016 -0.0150 0.0145 0.0071 -0.0743 0.1312
10 B :dzz 0.0001 0.0036 0.0253 -0.0237 -0.0182 -0.1083 0.0600
11 B :dxx 0.0001 0.0007 -0.0155 0.0143 -0.0051 -0.4704 0.6692
12 B :dyy 0.0001 0.0007 -0.0155 0.0143 -0.0051 -0.4704 0.6692
13 B :dzz 0.0009 0.0016 0.0060 -0.0115 -0.0306 -0.4118 0.6366
14 B :fxxz -0.0002 0.0000 0.0008 -0.0032 -0.0003 0.0490 0.0611
15 B :fyyz -0.0002 0.0000 0.0008 -0.0032 -0.0003 0.0490 0.0611
16 B :fzzz -0.0001 0.0014 0.0103 -0.0107 -0.0044 0.0495 0.0477
17 F :s 0.9943 -0.0019 -0.0094 0.0029 -0.0045 -0.0181 0.0034
18 F :s -0.0183 0.0055 0.9137 0.2672 -0.1371 -0.2473 -0.0642
19 F :s 0.0077 -0.0032 -0.0073 0.0076 0.0049 0.0762 0.0316
20 F :s -0.0062 -0.0007 -0.1826 0.2647 -0.0072 -0.6566 0.0941
21 F :pz -0.0027 -0.0132 -0.2034 0.9474 0.1264 -0.1110 0.0851
22 F :pz 0.0016 0.0163 0.0547 -0.0714 -0.0206 0.0303 -0.1073
23 F :pz 0.0026 0.0039 0.0758 -0.1317 -0.0225 -0.1121 -0.2262
27 F :dxx 0.0031 -0.0022 -0.0033 0.0072 0.0055 0.0519 0.0222
28 F :dyy 0.0031 -0.0022 -0.0033 0.0072 0.0055 0.0519 0.0222
29 F :dzz 0.0028 -0.0024 0.0078 -0.0088 0.0009 0.0832 0.0464
Orbital 8 9 10 11 12 13 14
1 B :s -0.0000 -0.1472 0.0800 -0.3128 -0.2575 0.1786 0.0000
2 B :s -0.0000 -0.7529 0.9173 -1.6774 -1.4700 1.0380 0.0000
3 B :s 0.0000 0.6242 -2.0427 -0.3661 0.6458 -0.6742 0.0000
4 B :s 0.0000 -1.3125 3.7335 1.1741 -1.4449 0.3386 -0.0000
5 B :pz 0.0000 -0.2858 -0.0217 -0.3593 1.8027 2.3134 0.0000
6 B :pz -0.0000 1.8994 -3.2958 -0.4179 -4.7317 -3.6026 0.0000
7 B :pz -0.0000 -0.6143 0.1329 1.0536 -0.1994 -0.2139 -0.0000
8 B :dxx -0.0239 0.0626 -0.2460 -0.0524 0.1178 0.1189 0.1681
9 B :dyy 0.0239 0.0626 -0.2460 -0.0524 0.1178 0.1189 -0.1681
10 B :dzz -0.0000 0.1081 -0.3726 0.0034 -0.0587 -0.4183 0.0000
11 B :dxx 0.5096 0.6792 -1.0309 -0.0103 0.8269 -0.3934 -0.1530
12 B :dyy -0.5096 0.6792 -1.0309 -0.0103 0.8269 -0.3934 0.1530
13 B :dzz 0.0000 -0.0819 -2.3734 0.4301 -0.1023 0.1426 0.0000
14 B :fxxz 0.0191 -0.1284 0.1477 -0.0207 0.3685 0.3433 0.3630
15 B :fyyz -0.0191 -0.1284 0.1477 -0.0207 0.3685 0.3433 -0.3630
16 B :fzzz 0.0000 -0.1682 0.0602 0.0489 0.2640 0.3029 -0.0000
17 F :s 0.0000 -0.0072 -0.0106 -0.0403 0.0941 -0.0174 -0.0000
18 F :s 0.0000 -0.1380 0.1787 0.2287 0.4462 -0.2829 -0.0000
19 F :s -0.0000 0.0218 0.0234 0.4222 0.3073 0.0487 0.0000
20 F :s 0.0000 0.2184 3.8521 -1.8713 -0.0660 -0.2224 -0.0000
21 F :pz -0.0000 0.2161 0.1724 0.0127 0.0713 0.6735 -0.0000
22 F :pz 0.0000 0.1884 -0.2477 0.7329 -1.0351 -0.1044 0.0000
23 F :pz 0.0000 -0.0014 -0.6279 -1.8537 1.1158 -0.7880 0.0000
24 F :dxx 0.0045 0.0033 0.0028 0.0487 0.0138 0.0043 0.0083
25 F :dyy -0.0045 0.0033 0.0028 0.0487 0.0138 0.0043 -0.0083
26 F :dzz -0.0000 0.0020 0.0077 0.0297 0.0291 0.0041 0.0000
27 F :dxx 0.0096 0.0348 -0.0166 0.2964 0.2164 -0.0397 0.1742
28 F :dyy -0.0096 0.0348 -0.0166 0.2964 0.2164 -0.0397 -0.1742
29 F :dzz -0.0000 -0.0677 0.0960 0.3379 0.3836 0.2915 -0.0000
30 F :fxxz -0.0010 -0.0146 0.0076 -0.0453 0.0635 0.0063 0.0055
31 F :fyyz 0.0010 -0.0146 0.0076 -0.0453 0.0635 0.0063 -0.0055
32 F :fzzz 0.0000 -0.0028 0.0014 -0.0517 0.0426 -0.0112 -0.0000
Orbital 15
1 B :s 0.3025
2 B :s 0.3095
3 B :s -4.6236
4 B :s 3.3247
5 B :pz 0.8490
6 B :pz -7.7951
7 B :pz -0.1495
8 B :dxx -0.5396
9 B :dyy -0.5396
10 B :dzz -0.9263
11 B :dxx -1.2189
12 B :dyy -1.2189
13 B :dzz -2.7604
14 B :fxxz 0.3195
15 B :fyyz 0.3195
16 B :fzzz 0.1182
17 F :s -0.2513
18 F :s -1.1207
19 F :s -0.8224
20 F :s 13.5937
21 F :pz 0.0421
22 F :pz -0.8337
23 F :pz -2.6288
24 F :dxx -0.0427
25 F :dyy -0.0427
26 F :dzz -0.0601
27 F :dxx -0.6419
28 F :dyy -0.6419
29 F :dzz -0.5782
30 F :fxxz 0.0331
31 F :fyyz 0.0331
32 F :fzzz 0.0236
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.3847 -0.5728 0.3356 -0.0320 -1.2364 -4.3715 -0.0000
2 B :px 0.1433 0.5414 1.8413 1.1543 1.1689 7.3175 0.0000
3 B :px 0.1185 -0.8669 -1.1529 -0.0395 -0.3089 0.7648 -0.0000
4 B :dxz -0.0464 0.0164 0.0366 -0.0337 -0.1715 0.1454 -0.0000
5 B :dxz -0.0130 -0.0179 -0.1382 1.5832 -0.9154 0.6612 0.0000
6 B :fxxx -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 -0.2040
7 B :fxyy -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 0.6120
8 B :fxzz -0.0135 -0.0397 -0.1160 0.0303 -0.2478 -0.3619 -0.0000
9 F :px -0.9141 0.3181 -0.2160 -0.3094 -0.1874 0.2073 -0.0000
10 F :px -0.0005 -0.0601 0.0101 -0.2278 -0.9967 0.2932 0.0000
11 F :px 0.0404 0.1712 -0.1922 -0.9259 2.4482 -1.5830 0.0000
12 F :dxz 0.0084 0.0018 -0.0102 -0.0130 0.0264 -0.0107 -0.0000
13 F :dxz 0.0242 0.0042 -0.0153 0.0550 -0.0354 0.1974 -0.0000
14 F :fxxx 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 -0.0013
15 F :fxyy 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 0.0040
16 F :fxzz -0.0051 0.0047 -0.0039 0.0131 0.0699 -0.0430 -0.0000
Orbital 8 9 10 11
1 B :px 0.4659 0.3214 -0.1822 1.4070
2 B :px -0.3948 -1.6769 5.4266 -0.3693
3 B :px 0.0557 -0.0038 -0.6357 -0.2550
4 B :dxz -0.8370 -0.4103 -0.1115 1.1621
5 B :dxz 1.0695 -0.5366 0.1926 0.6235
6 B :fxxx 0.0453 0.3383 -0.8209 -0.0008
7 B :fxyy 0.0453 0.3383 -0.8209 -0.0008
8 B :fxzz 0.4485 -0.7408 -0.8743 0.6497
9 F :px 0.3684 -0.0331 0.1571 -1.5452
10 F :px -0.2061 1.2375 0.1323 1.7244
11 F :px -1.2443 0.6488 -0.4103 -1.3796
12 F :dxz 0.0083 0.0394 0.0006 -0.0094
13 F :dxz 0.4129 0.0058 0.1100 1.4598
14 F :fxxx 0.0134 -0.0646 0.0013 -0.1498
15 F :fxyy 0.0134 -0.0646 0.0013 -0.1498
16 F :fxzz 0.0183 -0.0318 0.0025 -0.1715
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.3847 -0.5728 0.3356 -0.0320 -1.2364 -4.3715 0.0000
2 B :py 0.1433 0.5414 1.8413 1.1543 1.1689 7.3175 -0.0000
3 B :py 0.1185 -0.8669 -1.1529 -0.0395 -0.3089 0.7648 -0.0000
4 B :dyz -0.0464 0.0164 0.0366 -0.0337 -0.1715 0.1454 -0.0000
5 B :dyz -0.0130 -0.0179 -0.1382 1.5832 -0.9154 0.6612 -0.0000
6 B :fxxy -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 0.6120
7 B :fyyy -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 -0.2040
8 B :fyzz -0.0135 -0.0397 -0.1160 0.0303 -0.2478 -0.3619 -0.0000
9 F :py -0.9141 0.3181 -0.2160 -0.3094 -0.1874 0.2073 -0.0000
10 F :py -0.0005 -0.0601 0.0101 -0.2278 -0.9967 0.2932 0.0000
11 F :py 0.0404 0.1712 -0.1922 -0.9259 2.4482 -1.5830 0.0000
12 F :dyz 0.0084 0.0018 -0.0102 -0.0130 0.0264 -0.0107 -0.0000
13 F :dyz 0.0242 0.0042 -0.0153 0.0550 -0.0354 0.1974 -0.0000
14 F :fxxy 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 0.0040
15 F :fyyy 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 -0.0013
16 F :fyzz -0.0051 0.0047 -0.0039 0.0131 0.0699 -0.0430 0.0000
Orbital 8 9 10 11
1 B :py 0.4659 0.3214 -0.1822 1.4070
2 B :py -0.3948 -1.6769 5.4266 -0.3693
3 B :py 0.0557 -0.0038 -0.6357 -0.2550
4 B :dyz -0.8370 -0.4103 -0.1115 1.1621
5 B :dyz 1.0695 -0.5366 0.1926 0.6235
6 B :fxxy 0.0453 0.3383 -0.8209 -0.0008
7 B :fyyy 0.0453 0.3383 -0.8209 -0.0008
8 B :fyzz 0.4485 -0.7408 -0.8743 0.6497
9 F :py 0.3684 -0.0331 0.1571 -1.5452
10 F :py -0.2061 1.2375 0.1323 1.7244
11 F :py -1.2443 0.6488 -0.4103 -1.3796
12 F :dyz 0.0083 0.0394 0.0006 -0.0094
13 F :dyz 0.4129 0.0058 0.1100 1.4598
14 F :fxxy 0.0134 -0.0646 0.0013 -0.1498
15 F :fyyy 0.0134 -0.0646 0.0013 -0.1498
16 F :fyzz 0.0183 -0.0318 0.0025 -0.1715
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0477 0.3363 1.0954 0.4002 0.2080 0.1121
2 B :dxy -1.0192 -0.3060 -0.5732 0.0642 -0.0510 0.0740
3 B :fxyz -0.0381 0.7261 -0.4041 0.8089 0.2094 0.2233
4 F :dxy -0.0089 0.0166 -0.0026 0.0101 -0.1911 1.1671
5 F :dxy -0.0193 0.3484 0.0814 -1.1502 -0.0513 -0.7505
6 F :fxyz 0.0020 0.0110 -0.0159 -0.0025 1.0143 0.2161
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:20:14 2019
Host name : nazare076.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 -26.4333
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6487
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 : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -124.3566605167274162
Iter. 1: Coupled cluster CC2 energy : -124.3565549071142726
Iter. 2: Coupled cluster CC2 energy : -124.3591636835627838
Iter. 3: Coupled cluster CC2 energy : -124.3597124473100450
Iter. 4: Coupled cluster CC2 energy : -124.3596334451354863
Iter. 5: Coupled cluster CC2 energy : -124.3596323475145340
Iter. 6: Coupled cluster CC2 energy : -124.3596362683299077
Iter. 7: Coupled cluster CC2 energy : -124.3596361286378027
Iter. 8: Coupled cluster CC2 energy : -124.3596360148895315
Iter. 9: Coupled cluster CC2 energy : -124.3596360174707485
CC2 energy converged to within 0.10D-07 is -124.359636017471
Final 2-norm of the CC vector function: 6.69241922D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0432318828
Total MP2 energy: -124.3566605167
Total CC2 energy: -124.3596360175
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3281523034 8.9294784083
2 0.4021917943 10.9441954421
3 0.6077294176 16.5371586792
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.031483714028809
@@ 1 2 -123.957444223121755
@@ 1 3 -123.751906599826569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3494 %
Double Excitation Contribution : 2.6506 %
||T1||/||T2|| : 6.0603
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 | 55 | | 0.970780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.074962 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.066123 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.041626 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.037951 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.040186 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.040186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197332
Printed all double excitations greater than 0.032561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9156 %
Double Excitation Contribution : 2.0844 %
||T1||/||T2|| : 6.8539
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 | 56 | | 0.972649 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.039188 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.084324 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.038291 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.038291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197905
Printed all double excitations greater than 0.028875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2184 %
Double Excitation Contribution : 4.7816 %
||T1||/||T2|| : 4.4624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.688948 |
| 2 2 | 1 1 | 82 | | -0.440737 |
| 2 2 | 2 1 | 83 | | 0.200513 |
| 3 3 | 1 1 | 97 | | 0.440737 |
| 3 3 | 2 1 | 98 | | -0.200513 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 3 3 3 | 58 57 | 1710 | -0.049806 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.070184 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.059090 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.070184 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.059090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195160
Printed all double excitations greater than 0.043734
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2957773434 8.0485109317
2 0.3456111113 9.4045567360
3 0.5677223522 15.4485110497
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.063858674076840
@@ 1 2 -124.014024906199040
@@ 1 3 -123.791913665291574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4622 %
Double Excitation Contribution (+/-): 0.1132 % / 0.4245 %
||T1||/||T2|| : 13.5998
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 | 55 | | 0.962267 |
| 1 1 | 4 3 | 58 | | 0.217623 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.029593 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.026937 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.018066 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.018066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6904 %
Double Excitation Contribution (+/-): 0.0438 % / 0.2657 %
||T1||/||T2|| : 17.9452
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 | 56 | | 0.977590 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.025832 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.013576 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.014878 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.015311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199690
Printed all double excitations greater than 0.011128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9839 %
Double Excitation Contribution (+/-): 0.4337 % / 0.5825 %
||T1||/||T2|| : 9.8698
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 | 58 | | -0.499834 |
| 2 2 | 1 1 | 82 | | -0.524987 |
| 2 2 | 2 1 | 83 | | 0.266052 |
| 3 3 | 1 1 | 97 | | -0.524987 |
| 3 3 | 2 1 | 98 | | 0.266052 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.031458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020161
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2695195416 7.3339997986
2 0.4325902622 11.7713798295
3 0.6800465731 18.5050085812
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.090116475870943
@@ 2 2 -123.927045755295325
@@ 2 3 -123.679589444374770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1027 %
Double Excitation Contribution : 2.8973 %
||T1||/||T2|| : 5.7892
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 | 31 | | 0.959570 |
| 2 1 | 2 3 | 32 | | -0.202885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.064382 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.056331 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.042939 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062513 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.042939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197081
Printed all double excitations greater than 0.034043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1941 %
Double Excitation Contribution : 2.8059 %
||T1||/||T2|| : 5.8855
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 | 31 | | 0.203487 |
| 2 1 | 2 3 | 32 | | 0.954104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.062214 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.097609 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.039424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197174
Printed all double excitations greater than 0.033502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7620 %
Double Excitation Contribution : 5.2380 %
||T1||/||T2|| : 4.2534
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 | 46 | | -0.209595 |
| 2 1 | 1 2 | 16 | | -0.875291 |
| 2 1 | 2 2 | 17 | | 0.341634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.078383 |
| 2 1 1 1 | 2 23 3 1 | 32 23 | 1748 | -0.048493 |
| 1 1 2 1 | 17 22 1 1 | 62 22 | 1700 | -0.046624 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194692
Printed all double excitations greater than 0.045773
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1675622681 4.5596012575
2 0.3993687254 10.8673758293
3 0.6611213279 17.9900264625
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.192073749327392
@@ 2 2 -123.960267292035212
@@ 2 3 -123.698514689584599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7007 %
Double Excitation Contribution (+/-): 0.0580 % / 0.2414 %
||T1||/||T2|| : 18.2501
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 | 31 | | 0.880334 |
| 2 1 | 2 3 | 32 | | -0.466624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.015316 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018164 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.011683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199700
Printed all double excitations greater than 0.010942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5223 %
Double Excitation Contribution (+/-): 0.0732 % / 0.4045 %
||T1||/||T2|| : 14.4338
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 | 31 | | 0.461419 |
| 2 1 | 2 3 | 32 | | 0.877371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.017836 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.014732 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.016146 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.023844 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.024034 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.018496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199522
Printed all double excitations greater than 0.013823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2450 %
Double Excitation Contribution (+/-): 0.5692 % / 1.1858 %
||T1||/||T2|| : 7.4820
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 | 46 | | -0.219972 |
| 2 1 | 1 2 | 16 | | -0.865540 |
| 2 1 | 2 2 | 17 | | 0.398361 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.031029 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.029235 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.033477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198237
Printed all double excitations greater than 0.026495
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2695195416 7.3339997986
2 0.4325902622 11.7713798295
3 0.6800465731 18.5050085812
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.090116475870929
@@ 3 2 -123.927045755295339
@@ 3 3 -123.679589444374756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1027 %
Double Excitation Contribution : 2.8973 %
||T1||/||T2|| : 5.7892
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 | 31 | | 0.959570 |
| 3 1 | 2 3 | 32 | | -0.202885 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.064382 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.056331 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.042939 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062513 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.042939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197081
Printed all double excitations greater than 0.034043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1941 %
Double Excitation Contribution : 2.8059 %
||T1||/||T2|| : 5.8855
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 | 31 | | 0.203487 |
| 3 1 | 2 3 | 32 | | 0.954104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.062214 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.097609 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | -0.039424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197174
Printed all double excitations greater than 0.033502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7620 %
Double Excitation Contribution : 5.2380 %
||T1||/||T2|| : 4.2534
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 | 52 | | -0.209595 |
| 3 1 | 1 2 | 16 | | -0.875291 |
| 3 1 | 2 2 | 17 | | 0.341634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069099 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.078383 |
| 4 1 2 1 | 2 23 1 1 | 47 23 | 1763 | -0.048493 |
| 1 1 3 1 | 11 22 1 1 | 62 22 | 1700 | -0.046624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194692
Printed all double excitations greater than 0.045773
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1675622681 4.5596012575
2 0.3993687254 10.8673758293
3 0.6611213279 17.9900264625
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.192073749327392
@@ 3 2 -123.960267292035226
@@ 3 3 -123.698514689584599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7007 %
Double Excitation Contribution (+/-): 0.0580 % / 0.2414 %
||T1||/||T2|| : 18.2501
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 | 31 | | 0.880334 |
| 3 1 | 2 3 | 32 | | -0.466624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.015316 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018164 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.011683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199700
Printed all double excitations greater than 0.010942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5223 %
Double Excitation Contribution (+/-): 0.0732 % / 0.4045 %
||T1||/||T2|| : 14.4338
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 | 31 | | 0.461419 |
| 3 1 | 2 3 | 32 | | 0.877371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.017836 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.014732 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.016146 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.023844 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.024034 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.018496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199522
Printed all double excitations greater than 0.013823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2450 %
Double Excitation Contribution (+/-): 0.5692 % / 1.1858 %
||T1||/||T2|| : 7.4820
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 | 52 | | -0.219972 |
| 3 1 | 1 2 | 16 | | -0.865540 |
| 3 1 | 2 2 | 17 | | 0.398361 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.033477 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.031029 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.029235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198237
Printed all double excitations greater than 0.026495
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6077291312 16.5371508856
2 0.6091624052 16.5761522536
3 0.6138450328 16.7035730322
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.751906886237421
@@ 4 2 -123.750473612291856
@@ 4 3 -123.745790984695773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8850 %
Double Excitation Contribution : 6.1150 %
||T1||/||T2|| : 3.9183
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 | 34 | | 0.437718 |
| 2 3 | 2 1 | 35 | | -0.199134 |
| 3 2 | 1 1 | 19 | | 0.437718 |
| 3 2 | 2 1 | 20 | | -0.199134 |
| 4 1 | 1 3 | 13 | | 0.683993 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.139357 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.058685 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.058685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.193789
Printed all double excitations greater than 0.049457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5761 %
Double Excitation Contribution : 4.4239 %
||T1||/||T2|| : 4.6481
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 | 34 | | -0.627157 |
| 2 3 | 2 1 | 35 | | 0.276789 |
| 3 2 | 1 1 | 19 | | 0.627157 |
| 3 2 | 2 1 | 20 | | -0.276789 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.048442 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.048442 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.048442 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.048442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7615 %
Double Excitation Contribution : 4.2385 %
||T1||/||T2|| : 4.7532
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 | 34 | | -0.458272 |
| 3 2 | 1 1 | 19 | | -0.458272 |
| 4 1 | 1 3 | 13 | | 0.678522 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.080616 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.042696 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | -0.049414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.195716
Printed all double excitations greater than 0.041175
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5762785837 15.6813379536
2 0.6070992478 16.5200108846
3 0.6081533942 16.5486956691
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.783357433750481
@@ 4 2 -123.752536769701280
@@ 4 3 -123.751482623235702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2169 %
Double Excitation Contribution (+/-): 0.2090 % / 0.5741 %
||T1||/||T2|| : 11.2558
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 | 34 | | -0.424514 |
| 2 3 | 2 1 | 35 | | 0.202929 |
| 3 2 | 1 1 | 19 | | -0.424514 |
| 3 2 | 2 1 | 20 | | 0.202929 |
| 4 1 | 1 3 | 13 | | 0.732192 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 6 1 3 3 | 36 31 | (-) 2376 | -0.004696 |
| 3 2 1 1 | 6 2 3 3 | 36 32 | (-) 2454 | 0.004177 |
| 3 2 1 1 | 1 6 3 3 | 31 36 | (-) 2761 | 0.004696 |
| 3 2 1 1 | 2 6 3 3 | 32 36 | (-) 2762 | -0.004177 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.007599 |
| 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | 0.004906 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.003829 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (+) 2413 | -0.005918 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (+) 2491 | 0.007012 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 3541 | -0.005918 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (+) 3542 | 0.007012 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.003829 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.007599 |
| 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | 0.004906 |
| 4 1 1 1 | 1 3 1 2 | 1 30 | (-) 7477 | 0.004560 |
| 4 1 1 1 | 2 3 1 2 | 2 30 | (-) 7478 | 0.006183 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.004775 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.005044 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | -0.005392 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | 0.006176 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | -0.004153 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | 0.004927 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.006890 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.006994 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.015350 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.009167 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.009312 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.004939 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.005054 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | 0.005056 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | 0.005786 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.004404 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.006890 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.006994 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.013438 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.008334 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.008373 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | 0.008365 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | -0.003843 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.015350 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.009167 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.009312 |
| 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | -0.003944 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.005152 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.005902 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | -0.004541 |
| 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.007843 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | 0.009884 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | -0.004781 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.013438 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.008334 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.008478 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.008373 |
| 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | -0.003944 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.005774 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | -0.005548 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.003742 |
| 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.004435 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | -0.004087 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.007212 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.005226 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.004999 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.003951 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.003688 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.009479 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.006404 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.004390 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.004442 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | -0.004392 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | 0.003772 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | 0.009884 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | -0.004781 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.005774 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | -0.005548 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.003742 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.015544 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.015600 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.014243 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | -0.006147 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | -0.004541 |
| 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.007843 |
| 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.004435 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | -0.004087 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.007212 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.005226 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.004999 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | 0.003951 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.003688 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.009479 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.006404 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.004390 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.004442 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | -0.004392 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | 0.003772 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | -0.008422 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | 0.008365 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | 0.003861 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | -0.003843 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.005152 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.005902 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (+) 8292 | 0.003540 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.004775 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.005044 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | -0.005392 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | 0.006176 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | -0.004153 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | 0.004927 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.004939 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.005054 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | 0.005056 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | 0.005786 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.004404 |
| 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | -0.003861 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.008478 |
| 3 2 2 2 | 14 2 1 1 | 32 83 | (+) 10052 | -0.003540 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | 0.008422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.003540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0219 %
Double Excitation Contribution (+/-): 0.2218 % / 0.7563 %
||T1||/||T2|| : 10.0619
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 | 34 | | 0.467423 |
| 2 3 | 2 1 | 35 | | -0.213380 |
| 3 2 | 1 1 | 19 | | 0.467423 |
| 3 2 | 2 1 | 20 | | -0.213380 |
| 4 1 | 1 3 | 13 | | 0.669757 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.007235 |
| 3 2 1 1 | 6 1 3 3 | 36 31 | (-) 2376 | -0.004305 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.007235 |
| 3 2 1 1 | 1 6 3 3 | 31 36 | (-) 2761 | 0.004305 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.004627 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.006772 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.004255 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.014657 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.009936 |
| 1 2 3 1 | 24 2 1 3 | 75 32 | (-) 2493 | 0.003960 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.014657 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.009936 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.004255 |
| 3 1 1 2 | 2 3 3 1 | 32 48 | (-) 3698 | -0.003960 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.004627 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.006772 |
| 4 1 1 1 | 1 3 1 2 | 1 30 | (-) 7477 | 0.004305 |
| 4 1 1 1 | 2 3 1 2 | 2 30 | (-) 7478 | 0.005756 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.005399 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.005704 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | 0.006064 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | -0.006928 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | 0.004678 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | -0.005546 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | 0.007680 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | -0.007792 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.017321 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | -0.010304 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.010443 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.005149 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.005633 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.004009 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.006492 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | -0.005725 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.004013 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | 0.007680 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | -0.007792 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.015183 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | -0.009377 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.009401 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.009404 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.004277 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.017321 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | -0.010304 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.010443 |
| 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | 0.004222 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.005480 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.006458 |
| 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.004518 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.011093 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.005318 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.015183 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | -0.009377 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.009594 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.009401 |
| 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | 0.004222 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.006123 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.006021 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.003969 |
| 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | -0.004944 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | 0.004540 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.005583 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.004716 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.004323 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.005704 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.004182 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | 0.007938 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.005359 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.005534 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | 0.004077 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.003975 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.011093 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.005318 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.006123 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.006021 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.003969 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.014770 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.014835 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.013380 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | -0.005755 |
| 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.004518 |
| 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | -0.004944 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | 0.004540 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.005583 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.004716 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.004323 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.005704 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.004182 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | 0.007938 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.005359 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.005534 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | 0.004077 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.003975 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.009519 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.009404 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | -0.004187 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.004277 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.005480 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.006458 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.005399 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.005704 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | 0.006064 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | -0.006928 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | 0.004678 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | -0.005546 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.005149 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.005633 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.004009 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.006492 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.005725 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.004013 |
| 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | 0.004187 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.009594 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.009519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.003956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3913 %
Double Excitation Contribution (+/-): 0.4030 % / 1.2056 %
||T1||/||T2|| : 7.8207
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 | 34 | | -0.636635 |
| 2 3 | 2 1 | 35 | | 0.279967 |
| 3 2 | 1 1 | 19 | | 0.636635 |
| 3 2 | 2 1 | 20 | | -0.279967 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.027468 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.027468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025367
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.3596360174707485
Iter. 1: Coupled cluster CCSD energy : -124.3619973800954028
Iter. 2: Coupled cluster CCSD energy : -124.3689160688297619
Iter. 3: Coupled cluster CCSD energy : -124.3688974994543770
Iter. 4: Coupled cluster CCSD energy : -124.3686958055371719
Iter. 5: Coupled cluster CCSD energy : -124.3687270474509035
Iter. 6: Coupled cluster CCSD energy : -124.3687175195434236
Iter. 7: Coupled cluster CCSD energy : -124.3687182715155330
Iter. 8: Coupled cluster CCSD energy : -124.3687184874944052
Iter. 9: Coupled cluster CCSD energy : -124.3687184984203355
Iter. 10: Coupled cluster CCSD energy : -124.3687184708887656
Iter. 11: Coupled cluster CCSD energy : -124.3687184735111231
CCSD energy converged to within 0.10D-07 is -124.368718473511
Final 2-norm of the CC vector function: 4.71451961D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0432318828
Total RSTAR energy: -124.3596360175
Total CCSD energy: -124.3687184735
+--------------------------------------------+
! 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: 13665
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 0.3285820922 8.9411735558
2 0.3977109359 10.8222650816
3 0.5003048162 13.6139865769
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.040136381294062
@@ 1 2 -123.971007537597586
@@ 1 3 -123.868413657266899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5331 %
Double Excitation Contribution : 4.4669 %
||T1||/||T2|| : 4.6246
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 | 55 | | 0.962707 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.088155 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.085795 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.079113 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.044893 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.051758 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.051758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195482
Printed all double excitations greater than 0.042270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9406 %
Double Excitation Contribution : 5.0594 %
||T1||/||T2|| : 4.3319
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 | 56 | | 0.958505 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.060555 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.117983 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.076326 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.058307 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.076326 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.058307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194875
Printed all double excitations greater than 0.044986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.2952 %
Double Excitation Contribution : 65.7048 %
||T1||/||T2|| : 0.7225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | -0.533891 |
| 2 2 | 1 1 | 82 | | 0.146198 |
| 3 3 | 1 1 | 97 | | -0.146198 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.358226 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.426100 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.358226 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.426100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.117124
Printed all double excitations greater than 0.162117
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.2987438762 8.1292343965
2 0.3498058576 9.5187015914
3 0.5673692214 15.4389018715
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.069974597278645
@@ 1 2 -124.018912615862220
@@ 1 3 -123.801349252145911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0918 %
Double Excitation Contribution (+/-): 0.1299 % / 0.7783 %
||T1||/||T2|| : 10.4455
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 | 55 | | 0.963891 |
| 1 1 | 4 3 | 58 | | 0.213055 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039418 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.037743 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.024300 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.024300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3710 %
Double Excitation Contribution (+/-): 0.0457 % / 0.5832 %
||T1||/||T2|| : 12.5696
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 | 56 | | 0.979190 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037273 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.025010 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019077 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.021258 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.021974 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.021974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6451 %
Double Excitation Contribution (+/-): 0.4791 % / 0.8759 %
||T1||/||T2|| : 8.5326
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 | 58 | | -0.414496 |
| 2 2 | 1 1 | 82 | | -0.549228 |
| 2 2 | 2 1 | 83 | | 0.287033 |
| 3 3 | 1 1 | 97 | | -0.549228 |
| 3 3 | 2 1 | 98 | | 0.287033 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.027286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023280
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2680977024 7.2953095871
2 0.4291300798 11.6772234765
3 0.6491141940 17.6632957290
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.100620771064015
@@ 2 2 -123.939588393748195
@@ 2 3 -123.719604279514641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8170 %
Double Excitation Contribution : 5.1830 %
||T1||/||T2|| : 4.2771
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 | 31 | | 0.947829 |
| 2 1 | 2 3 | 32 | | -0.201939 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.089894 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.074466 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.054994 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.096236 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.054994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194748
Printed all double excitations greater than 0.045533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9941 %
Double Excitation Contribution : 7.0059 %
||T1||/||T2|| : 3.6433
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 | 32 | | 0.933862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.076024 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.180128 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.063665 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.064385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.192867
Printed all double excitations greater than 0.052937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.4294 %
Double Excitation Contribution : 76.5706 %
||T1||/||T2|| : 0.5532
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 | 46 | | 0.380278 |
| 2 1 | 3 3 | 33 | | 0.275945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.629713 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.519847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.096808
Printed all double excitations greater than 0.175009
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1717603232 4.6738361459
2 0.4005499944 10.8995197942
3 0.6449502623 17.5499893848
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.196958150338958
@@ 2 2 -123.968168479065554
@@ 2 3 -123.723768211172199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4794 %
Double Excitation Contribution (+/-): 0.0617 % / 0.4589 %
||T1||/||T2|| : 13.8230
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 | 31 | | 0.880177 |
| 2 1 | 2 3 | 32 | | -0.464603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024622 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026061 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0262 %
Double Excitation Contribution (+/-): 0.0862 % / 0.8876 %
||T1||/||T2|| : 10.0842
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 | 31 | | 0.456722 |
| 2 1 | 2 3 | 32 | | 0.877205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023373 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022449 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.024326 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.041455 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038511 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.033175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.3202 %
Double Excitation Contribution (+/-): 0.3961 % / 45.2837 %
||T1||/||T2|| : 1.0905
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 | 46 | | -0.717560 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.509063 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.150972 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.383335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.147404
Printed all double excitations greater than 0.135174
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2680977024 7.2953095871
2 0.4291300798 11.6772234765
3 0.6491141940 17.6632957290
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.100620771064015
@@ 3 2 -123.939588393748238
@@ 3 3 -123.719604279514641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8170 %
Double Excitation Contribution : 5.1830 %
||T1||/||T2|| : 4.2771
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 | 31 | | 0.947829 |
| 3 1 | 2 3 | 32 | | -0.201939 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.089894 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.074466 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.054994 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.096236 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.054994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194748
Printed all double excitations greater than 0.045533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9941 %
Double Excitation Contribution : 7.0059 %
||T1||/||T2|| : 3.6433
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 | 32 | | 0.933862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.076024 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.180128 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.063665 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | -0.064385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.192867
Printed all double excitations greater than 0.052937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.4294 %
Double Excitation Contribution : 76.5706 %
||T1||/||T2|| : 0.5532
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 | 52 | | 0.380278 |
| 3 1 | 3 3 | 33 | | 0.275945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.629713 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.519847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.096808
Printed all double excitations greater than 0.175009
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1717603232 4.6738361459
2 0.4005499944 10.8995197942
3 0.6449502623 17.5499893848
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.196958150338958
@@ 3 2 -123.968168479065582
@@ 3 3 -123.723768211172199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4794 %
Double Excitation Contribution (+/-): 0.0617 % / 0.4589 %
||T1||/||T2|| : 13.8230
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 | 31 | | 0.880177 |
| 3 1 | 2 3 | 32 | | -0.464603 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024622 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026061 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0262 %
Double Excitation Contribution (+/-): 0.0862 % / 0.8876 %
||T1||/||T2|| : 10.0842
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 | 31 | | 0.456722 |
| 3 1 | 2 3 | 32 | | 0.877205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023373 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022449 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.024326 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.041455 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038511 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.033175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.3202 %
Double Excitation Contribution (+/-): 0.3961 % / 45.2837 %
||T1||/||T2|| : 1.0905
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 | 52 | | -0.717560 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.509063 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.150972 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.383335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.147404
Printed all double excitations greater than 0.135174
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.5003068322 13.6140414348
2 0.6097004340 16.5907927639
3 0.6138460388 16.7036004072
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.868411641277476
@@ 4 2 -123.759018039461807
@@ 4 3 -123.754872434725684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9807 %
Double Excitation Contribution : 73.0193 %
||T1||/||T2|| : 0.6079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.129672 |
| 3 2 | 1 1 | 19 | | -0.129672 |
| 4 1 | 1 3 | 13 | | -0.473547 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.635437 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.377947 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.377947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.103886
Printed all double excitations greater than 0.170903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9221 %
Double Excitation Contribution : 6.0779 %
||T1||/||T2|| : 3.9310
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 | 34 | | -0.616558 |
| 2 3 | 2 1 | 35 | | 0.283267 |
| 3 2 | 1 1 | 19 | | 0.616558 |
| 3 2 | 2 1 | 20 | | -0.283267 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.064740 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.064740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.193827
Printed all double excitations greater than 0.049307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4010 %
Double Excitation Contribution : 5.5990 %
||T1||/||T2|| : 4.1061
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 | 34 | | -0.569718 |
| 2 3 | 2 1 | 35 | | 0.255314 |
| 3 2 | 1 1 | 19 | | -0.569718 |
| 3 2 | 2 1 | 20 | | 0.255314 |
| 4 1 | 1 3 | 13 | | 0.388888 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.047680 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.047680 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | -0.047526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194320
Printed all double excitations greater than 0.047325
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.5088808804 13.8473531549
2 0.5775314882 15.7154312178
3 0.6047984858 16.4574039661
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.859837593066388
@@ 4 2 -123.791186985345632
@@ 4 3 -123.763919987734710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.3765 %
Double Excitation Contribution (+/-): 0.5022 % / 76.1213 %
||T1||/||T2|| : 0.5523
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 | 34 | | 0.307510 |
| 2 3 | 2 1 | 35 | | -0.144465 |
| 3 2 | 1 1 | 19 | | -0.307510 |
| 3 2 | 2 1 | 20 | | 0.144465 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.649762 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.384586 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.384586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.096699
Printed all double excitations greater than 0.175070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8897 %
Double Excitation Contribution (+/-): 0.2322 % / 0.8781 %
||T1||/||T2|| : 9.4375
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 | 34 | | -0.420209 |
| 2 3 | 2 1 | 35 | | 0.211996 |
| 3 2 | 1 1 | 19 | | -0.420209 |
| 3 2 | 2 1 | 20 | | 0.211996 |
| 4 1 | 1 3 | 13 | | 0.728691 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.025752 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.026143 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.026171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0922 %
Double Excitation Contribution (+/-): 0.2061 % / 1.7018 %
||T1||/||T2|| : 7.1705
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 | 34 | | 0.466119 |
| 2 3 | 2 1 | 35 | | -0.216628 |
| 3 2 | 1 1 | 19 | | 0.466119 |
| 3 2 | 2 1 | 20 | | -0.216628 |
| 4 1 | 1 3 | 13 | | 0.660894 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.049989 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.049989 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.028430 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.027788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027625
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.3687184735111231
Iter. 1: Coupled cluster CC3 energy : -124.3782392997770927
Iter. 2: Coupled cluster CC3 energy : -124.3781413285855280
Iter. 3: Coupled cluster CC3 energy : -124.3785073297119368
Iter. 4: Coupled cluster CC3 energy : -124.3785787811569747
Iter. 5: Coupled cluster CC3 energy : -124.3785675300116367
Iter. 6: Coupled cluster CC3 energy : -124.3785680448215771
Iter. 7: Coupled cluster CC3 energy : -124.3785683446494374
Iter. 8: Coupled cluster CC3 energy : -124.3785682341501797
Iter. 9: Coupled cluster CC3 energy : -124.3785682461210200
Iter. 10: Coupled cluster CC3 energy : -124.3785682426725856
CC3 energy converged to within 0.10D-07 is -124.378568242673
Final 2-norm of the CC vector function: 1.85489675D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0432318828
Total RSTAR energy: -124.3687184735
Total CC3 energy: -124.3785682427
+--------------------------------------------+
! 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: 13665
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= 0.500305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3245239064 8.8307447017
2 0.3955809253 10.7643045451
3 0.4720540744 12.8452447868
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.054044336295917
@@ 1 2 -123.982987317348048
@@ 1 3 -123.906514168257615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7528 %
Double Excitation Contribution : 5.2472 %
||T1||/||T2|| : 4.2494
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 | 55 | | 0.958900 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097885 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.089254 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.081478 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048213 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060954 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194682
Printed all double excitations greater than 0.045814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1330 %
Double Excitation Contribution : 5.8670 %
||T1||/||T2|| : 4.0056
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 | 56 | | 0.955548 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062680 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.120974 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.089359 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.062491 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.089359 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.062491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194044
Printed all double excitations greater than 0.048444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.0437 %
Double Excitation Contribution : 74.9563 %
||T1||/||T2|| : 0.5780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | -0.455184 |
| 2 2 | 1 1 | 82 | | 0.124874 |
| 3 3 | 1 1 | 97 | | -0.124874 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.388494 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.452764 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.388494 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.452764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.100087
Printed all double excitations greater than 0.173155
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= 0.472054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324599 8.832790
2 0.395617 10.765291
3 0.472313 12.852295
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= 0.472313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324599 8.832776
2 0.395617 10.765284
3 0.472311 12.852242
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.906257038371194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7605 %
Double Excitation Contribution : 5.2395 %
||T1||/||T2|| : 4.2527
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 | 55 | | 0.958939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097765 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.089207 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.081475 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048176 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060880 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194690
Printed all double excitations greater than 0.045780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1376 %
Double Excitation Contribution : 5.8624 %
||T1||/||T2|| : 4.0072
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 | 56 | | 0.955554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062660 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.120936 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.089314 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.062477 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.089314 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.062477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194049
Printed all double excitations greater than 0.048425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.1019 %
Double Excitation Contribution : 74.8981 %
||T1||/||T2|| : 0.5789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | -0.455771 |
| 2 2 | 1 1 | 82 | | 0.124939 |
| 3 3 | 1 1 | 97 | | -0.124939 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.388222 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.452675 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.388222 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.452675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.100204
Printed all double excitations greater than 0.173087
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= 0.395617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324792 8.838033
2 0.395713 10.767895
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.982855369910951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7845 %
Double Excitation Contribution : 5.2155 %
||T1||/||T2|| : 4.2631
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 | 55 | | 0.959057 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097441 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.089074 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.081406 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048088 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060617 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.194715
Printed all double excitations greater than 0.045675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1599 %
Double Excitation Contribution : 5.8401 %
||T1||/||T2|| : 4.0153
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 | 56 | | 0.955626 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062580 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.120838 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.089014 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.062374 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.089014 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.062374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194072
Printed all double excitations greater than 0.048333
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.324792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324962 8.842658
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.324962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324961 8.842649
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.053606847864586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8045 %
Double Excitation Contribution : 5.1955 %
||T1||/||T2|| : 4.2717
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 | 55 | | 0.959159 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097172 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.088965 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.081367 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048010 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060401 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.194735
Printed all double excitations greater than 0.045587
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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= 0.567369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2949031045 8.0247216822
2 0.3491841766 9.5017847891
3 0.5662878988 15.4094775882
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.083665138137548
@@ 1 2 -124.029384066085640
@@ 1 3 -123.812280343853431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9181 %
Double Excitation Contribution (+/-): 0.1616 % / 0.9202 %
||T1||/||T2|| : 9.5621
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 | 55 | | 0.964499 |
| 1 1 | 4 3 | 58 | | 0.209648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041740 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039354 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028645 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2793 %
Double Excitation Contribution (+/-): 0.0563 % / 0.6644 %
||T1||/||T2|| : 11.7370
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 | 56 | | 0.980647 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039392 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.025382 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019893 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.021237 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.024156 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.024156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1876 %
Double Excitation Contribution (+/-): 0.6798 % / 1.1326 %
||T1||/||T2|| : 7.3604
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 | 58 | | -0.440639 |
| 2 2 | 1 1 | 82 | | -0.539656 |
| 2 2 | 2 1 | 83 | | 0.282986 |
| 3 3 | 1 1 | 97 | | -0.539656 |
| 3 3 | 2 1 | 98 | | 0.282986 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027605 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027605 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.035688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026925
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= 0.566288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294905 8.024772
2 0.349185 9.501799
3 0.566286 15.409428
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.812282163302797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9181 %
Double Excitation Contribution (+/-): 0.1616 % / 0.9202 %
||T1||/||T2|| : 9.5621
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 | 55 | | 0.964498 |
| 1 1 | 4 3 | 58 | | 0.209648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041740 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039354 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028645 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2793 %
Double Excitation Contribution (+/-): 0.0563 % / 0.6644 %
||T1||/||T2|| : 11.7370
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 | 56 | | 0.980647 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039392 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.025382 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019893 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.021237 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.024156 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.024156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1876 %
Double Excitation Contribution (+/-): 0.6798 % / 1.1326 %
||T1||/||T2|| : 7.3604
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 | 58 | | -0.440639 |
| 2 2 | 1 1 | 82 | | -0.539656 |
| 2 2 | 2 1 | 83 | | 0.282986 |
| 3 3 | 1 1 | 97 | | -0.539656 |
| 3 3 | 2 1 | 98 | | 0.282986 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027605 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027605 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.035688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026925
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= 0.349185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295422 8.038855
2 0.349364 9.506684
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= 0.349364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295422 8.038848
2 0.349364 9.506681
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.029204116151419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9313 %
Double Excitation Contribution (+/-): 0.1594 % / 0.9093 %
||T1||/||T2|| : 9.6213
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 | 55 | | 0.964436 |
| 1 1 | 4 3 | 58 | | 0.209943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041509 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039254 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028324 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2857 %
Double Excitation Contribution (+/-): 0.0555 % / 0.6588 %
||T1||/||T2|| : 11.7895
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 | 56 | | 0.980515 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039221 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.025359 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019832 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.021229 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.024032 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.024032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.016904
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295537 8.041962
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295537 8.041958
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.083031707416723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9338 %
Double Excitation Contribution (+/-): 0.1589 % / 0.9073 %
||T1||/||T2|| : 9.6328
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 | 55 | | 0.964443 |
| 1 1 | 4 3 | 58 | | 0.209965 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041464 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039222 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028270 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020651
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.649114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2655984841 7.2273023965
2 0.4266986105 11.6110598314
3 0.6126235209 16.6703340038
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.112969758568923
@@ 2 2 -123.951869632202261
@@ 2 3 -123.765944721754607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1391 %
Double Excitation Contribution : 5.8609 %
||T1||/||T2|| : 4.0078
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 | 31 | | 0.945448 |
| 2 1 | 2 3 | 32 | | -0.196686 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.100035 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077342 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.056783 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.100191 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194051
Printed all double excitations greater than 0.048418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7571 %
Double Excitation Contribution : 8.2429 %
||T1||/||T2|| : 3.3364
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 | 32 | | 0.928667 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087366 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.197002 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.073162 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.066855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191580
Printed all double excitations greater than 0.057421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3990 %
Double Excitation Contribution : 88.6010 %
||T1||/||T2|| : 0.3587
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 | 46 | | 0.226116 |
| 2 1 | 1 3 | 31 | | 0.074793 |
| 2 1 | 3 3 | 33 | | 0.231434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.696364 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.547686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.067525
Printed all double excitations greater than 0.188256
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= 0.612624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265675 7.229387
2 0.426768 11.612940
3 0.613162 16.684981
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= 0.613162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265674 7.229360
2 0.426767 11.612915
3 0.613154 16.684770
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.765414208723683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1479 %
Double Excitation Contribution : 5.8521 %
||T1||/||T2|| : 4.0110
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 | 31 | | 0.945483 |
| 2 1 | 2 3 | 32 | | -0.196733 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.099881 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077295 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.056756 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.100147 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194060
Printed all double excitations greater than 0.048382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7726 %
Double Excitation Contribution : 8.2274 %
||T1||/||T2|| : 3.3398
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 | 32 | | 0.928740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087144 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.196812 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.073120 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.066834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191596
Printed all double excitations greater than 0.057367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4783 %
Double Excitation Contribution : 88.5217 %
||T1||/||T2|| : 0.3601
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 | 46 | | 0.227079 |
| 2 1 | 1 3 | 31 | | 0.074859 |
| 2 1 | 3 3 | 33 | | 0.232118 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.695656 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.547754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.067759
Printed all double excitations greater than 0.188172
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= 0.426767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266034 7.239163
2 0.427090 11.621707
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= 0.427090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266034 7.239148
2 0.427089 11.621694
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 -123.951478824624218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1919 %
Double Excitation Contribution : 5.8081 %
||T1||/||T2|| : 4.0271
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 | 31 | | 0.945671 |
| 2 1 | 2 3 | 32 | | -0.196960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.099184 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077138 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.056633 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.099966 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194105
Printed all double excitations greater than 0.048200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8571 %
Double Excitation Contribution : 8.1429 %
||T1||/||T2|| : 3.3587
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 | 32 | | 0.929141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086147 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.195693 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.072614 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.066738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191684
Printed all double excitations greater than 0.057071
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266309 7.246642
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266309 7.246630
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.112259463944554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2247 %
Double Excitation Contribution : 5.7753 %
||T1||/||T2|| : 4.0392
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 | 31 | | 0.945825 |
| 2 1 | 2 3 | 32 | | -0.197059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.098662 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077030 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.056542 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.099824 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194139
Printed all double excitations greater than 0.048064
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.644950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1713087142 4.6615472399
2 0.3986248290 10.8471333774
3 0.6087625734 16.5652722779
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.207259528497502
@@ 2 2 -123.979943413676736
@@ 2 3 -123.769805669255888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3968 %
Double Excitation Contribution (+/-): 0.0722 % / 0.5310 %
||T1||/||T2|| : 12.8371
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 | 31 | | 0.882218 |
| 2 1 | 2 3 | 32 | | -0.459985 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027589 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.027007 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8747 %
Double Excitation Contribution (+/-): 0.1081 % / 1.0171 %
||T1||/||T2|| : 9.3738
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 | 31 | | 0.452405 |
| 2 1 | 2 3 | 32 | | 0.878634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024099 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022562 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.029326 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045266 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.039547 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.034331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.5621 %
Double Excitation Contribution (+/-): 0.5465 % / 75.8914 %
||T1||/||T2|| : 0.5552
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 | 46 | | -0.466468 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.677747 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.184775 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.480735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.097082
Printed all double excitations greater than 0.174858
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= 0.608763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171356 4.662835
2 0.398682 10.848697
3 0.609306 16.580063
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= 0.609306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171356 4.662821
2 0.398682 10.848683
3 0.609300 16.579889
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.769268501893563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3976 %
Double Excitation Contribution (+/-): 0.0721 % / 0.5302 %
||T1||/||T2|| : 12.8457
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 | 31 | | 0.882195 |
| 2 1 | 2 3 | 32 | | -0.460037 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027552 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026998 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8766 %
Double Excitation Contribution (+/-): 0.1078 % / 1.0156 %
||T1||/||T2|| : 9.3815
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 | 31 | | 0.452450 |
| 2 1 | 2 3 | 32 | | 0.878622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024083 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022560 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.029280 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045224 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.039531 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.034323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.7860 %
Double Excitation Contribution (+/-): 0.5438 % / 75.6702 %
||T1||/||T2|| : 0.5587
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 | 46 | | -0.468711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.676403 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.184753 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.480433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.097542
Printed all double excitations greater than 0.174601
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= 0.398682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171609 4.669723
2 0.398999 10.857302
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= 0.398999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171609 4.669716
2 0.398998 10.857295
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 -123.979569973431339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4028 %
Double Excitation Contribution (+/-): 0.0715 % / 0.5256 %
||T1||/||T2|| : 12.9018
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 | 31 | | 0.882063 |
| 2 1 | 2 3 | 32 | | -0.460337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027361 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026914 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8878 %
Double Excitation Contribution (+/-): 0.1062 % / 1.0060 %
||T1||/||T2|| : 9.4294
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 | 31 | | 0.452740 |
| 2 1 | 2 3 | 32 | | 0.878535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023967 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022520 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.028930 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044999 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.039452 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.034270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021092
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171847 4.676197
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171847 4.676192
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 -124.206721338454045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4076 %
Double Excitation Contribution (+/-): 0.0710 % / 0.5214 %
||T1||/||T2|| : 12.9545
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 | 31 | | 0.881987 |
| 2 1 | 2 3 | 32 | | -0.460528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027187 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026841 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015393
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.649114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2655984841 7.2273023965
2 0.4266986105 11.6110598314
3 0.6126235209 16.6703340038
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.112969758568923
@@ 3 2 -123.951869632202232
@@ 3 3 -123.765944721754622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1391 %
Double Excitation Contribution : 5.8609 %
||T1||/||T2|| : 4.0078
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 | 31 | | 0.945448 |
| 3 1 | 2 3 | 32 | | -0.196686 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.100035 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077342 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.056783 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.100191 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194051
Printed all double excitations greater than 0.048418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7571 %
Double Excitation Contribution : 8.2429 %
||T1||/||T2|| : 3.3364
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 | 32 | | 0.928667 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087366 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.197002 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.073162 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | -0.066855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191580
Printed all double excitations greater than 0.057421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3990 %
Double Excitation Contribution : 88.6010 %
||T1||/||T2|| : 0.3587
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 | 52 | | 0.226116 |
| 3 1 | 1 3 | 31 | | 0.074793 |
| 3 1 | 3 3 | 33 | | 0.231434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.696364 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.547686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.067525
Printed all double excitations greater than 0.188256
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= 0.612624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265675 7.229387
2 0.426768 11.612940
3 0.613162 16.684981
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= 0.613162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265674 7.229360
2 0.426767 11.612915
3 0.613154 16.684770
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.765414208723683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1479 %
Double Excitation Contribution : 5.8521 %
||T1||/||T2|| : 4.0110
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 | 31 | | 0.945483 |
| 3 1 | 2 3 | 32 | | -0.196733 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.099881 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077295 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.056756 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.100147 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194060
Printed all double excitations greater than 0.048382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7726 %
Double Excitation Contribution : 8.2274 %
||T1||/||T2|| : 3.3398
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 | 32 | | 0.928740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087144 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.196812 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.073120 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | -0.066834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191596
Printed all double excitations greater than 0.057367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4783 %
Double Excitation Contribution : 88.5217 %
||T1||/||T2|| : 0.3601
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 | 52 | | 0.227079 |
| 3 1 | 1 3 | 31 | | 0.074859 |
| 3 1 | 3 3 | 33 | | 0.232118 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.695656 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.547754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.067759
Printed all double excitations greater than 0.188172
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= 0.426767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266034 7.239163
2 0.427090 11.621707
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= 0.427090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266034 7.239148
2 0.427089 11.621694
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 -123.951478824624189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1919 %
Double Excitation Contribution : 5.8081 %
||T1||/||T2|| : 4.0271
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 | 31 | | 0.945671 |
| 3 1 | 2 3 | 32 | | -0.196960 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.099184 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077138 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.056633 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.099966 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194105
Printed all double excitations greater than 0.048200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8571 %
Double Excitation Contribution : 8.1429 %
||T1||/||T2|| : 3.3587
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 | 32 | | 0.929141 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086147 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.195693 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.072614 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | -0.066738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191684
Printed all double excitations greater than 0.057071
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266309 7.246642
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266309 7.246630
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.112259463944554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2247 %
Double Excitation Contribution : 5.7753 %
||T1||/||T2|| : 4.0392
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 | 31 | | 0.945825 |
| 3 1 | 2 3 | 32 | | -0.197059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.098662 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077030 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.056542 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.099824 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194139
Printed all double excitations greater than 0.048064
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.644950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1713087142 4.6615472399
2 0.3986248290 10.8471333774
3 0.6087625734 16.5652722779
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.207259528497502
@@ 3 2 -123.979943413676708
@@ 3 3 -123.769805669255888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3968 %
Double Excitation Contribution (+/-): 0.0722 % / 0.5310 %
||T1||/||T2|| : 12.8371
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 | 31 | | 0.882218 |
| 3 1 | 2 3 | 32 | | -0.459985 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027589 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.027007 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8747 %
Double Excitation Contribution (+/-): 0.1081 % / 1.0171 %
||T1||/||T2|| : 9.3738
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 | 31 | | 0.452405 |
| 3 1 | 2 3 | 32 | | 0.878634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024099 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022562 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.029326 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045266 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.039547 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.034331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.5621 %
Double Excitation Contribution (+/-): 0.5465 % / 75.8914 %
||T1||/||T2|| : 0.5552
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 | 52 | | -0.466468 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.677747 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.184775 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.480735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.097082
Printed all double excitations greater than 0.174858
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= 0.608763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171356 4.662835
2 0.398682 10.848697
3 0.609306 16.580063
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= 0.609306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171356 4.662821
2 0.398682 10.848683
3 0.609300 16.579889
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.769268501893563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3976 %
Double Excitation Contribution (+/-): 0.0721 % / 0.5302 %
||T1||/||T2|| : 12.8457
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 | 31 | | 0.882195 |
| 3 1 | 2 3 | 32 | | -0.460037 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027552 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026998 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8766 %
Double Excitation Contribution (+/-): 0.1078 % / 1.0156 %
||T1||/||T2|| : 9.3815
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 | 31 | | 0.452450 |
| 3 1 | 2 3 | 32 | | 0.878622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024083 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022560 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.029280 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045224 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.039531 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.034323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.7860 %
Double Excitation Contribution (+/-): 0.5438 % / 75.6702 %
||T1||/||T2|| : 0.5587
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 | 52 | | -0.468711 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.676403 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.184753 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.480433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.097542
Printed all double excitations greater than 0.174601
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= 0.398682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171609 4.669723
2 0.398999 10.857302
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= 0.398999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171609 4.669716
2 0.398998 10.857295
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 -123.979569973431310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4028 %
Double Excitation Contribution (+/-): 0.0715 % / 0.5256 %
||T1||/||T2|| : 12.9018
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 | 31 | | 0.882063 |
| 3 1 | 2 3 | 32 | | -0.460337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027361 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026914 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8878 %
Double Excitation Contribution (+/-): 0.1062 % / 1.0060 %
||T1||/||T2|| : 9.4294
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 | 31 | | 0.452740 |
| 3 1 | 2 3 | 32 | | 0.878535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023967 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022520 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.028930 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044999 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.039452 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.034270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021092
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171847 4.676197
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171847 4.676192
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 -124.206721338454045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4076 %
Double Excitation Contribution (+/-): 0.0710 % / 0.5214 %
||T1||/||T2|| : 12.9545
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 | 31 | | 0.881987 |
| 3 1 | 2 3 | 32 | | -0.460528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027187 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026841 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015393
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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= 0.613846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4709647800 12.8156035788
2 0.6061027008 16.4928934635
3 0.6111405882 16.6299813512
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.907603462641617
@@ 4 2 -123.772465541823706
@@ 4 3 -123.767427654494711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.7765 %
Double Excitation Contribution : 81.2235 %
||T1||/||T2|| : 0.4808
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 | 34 | | -0.108395 |
| 3 2 | 1 1 | 19 | | -0.108395 |
| 4 1 | 1 3 | 13 | | -0.393922 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.678297 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.394514 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.394514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.086664
Printed all double excitations greater than 0.180248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4678 %
Double Excitation Contribution : 8.5322 %
||T1||/||T2|| : 3.2742
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 | 34 | | -0.607772 |
| 2 3 | 2 1 | 35 | | 0.281137 |
| 3 2 | 1 1 | 19 | | 0.607772 |
| 3 2 | 2 1 | 20 | | -0.281137 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.081719 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.081719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.191278
Printed all double excitations greater than 0.058420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6313 %
Double Excitation Contribution : 7.3687 %
||T1||/||T2|| : 3.5455
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 | 34 | | -0.573700 |
| 2 3 | 2 1 | 35 | | 0.260869 |
| 3 2 | 1 1 | 19 | | -0.573700 |
| 3 2 | 2 1 | 20 | | 0.260869 |
| 4 1 | 1 3 | 13 | | 0.344113 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.058281 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.058281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192490
Printed all double excitations greater than 0.054291
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= 0.611141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470992 12.816336
2 0.606105 16.492956
3 0.611142 16.630010
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 -123.767426598237165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.7764 %
Double Excitation Contribution : 81.2236 %
||T1||/||T2|| : 0.4808
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 | 34 | | -0.108389 |
| 3 2 | 1 1 | 19 | | -0.108389 |
| 4 1 | 1 3 | 13 | | -0.393925 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.678297 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.394515 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.394515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.086664
Printed all double excitations greater than 0.180248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4678 %
Double Excitation Contribution : 8.5322 %
||T1||/||T2|| : 3.2742
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 | 34 | | -0.607772 |
| 2 3 | 2 1 | 35 | | 0.281137 |
| 3 2 | 1 1 | 19 | | 0.607772 |
| 3 2 | 2 1 | 20 | | -0.281137 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.081719 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.081719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.191278
Printed all double excitations greater than 0.058420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6312 %
Double Excitation Contribution : 7.3688 %
||T1||/||T2|| : 3.5455
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 | 34 | | -0.573699 |
| 2 3 | 2 1 | 35 | | 0.260868 |
| 3 2 | 1 1 | 19 | | -0.573699 |
| 3 2 | 2 1 | 20 | | 0.260868 |
| 4 1 | 1 3 | 13 | | 0.344116 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.058281 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.058281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192490
Printed all double excitations greater than 0.054291
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= 0.606105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471042 12.817709
2 0.606117 16.493275
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.772451521596935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.7839 %
Double Excitation Contribution : 81.2161 %
||T1||/||T2|| : 0.4809
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 | 34 | | -0.108412 |
| 3 2 | 1 1 | 19 | | -0.108412 |
| 4 1 | 1 3 | 13 | | -0.394005 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.678242 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.394518 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.394518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.086681
Printed all double excitations greater than 0.180240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4733 %
Double Excitation Contribution : 8.5267 %
||T1||/||T2|| : 3.2753
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 | 34 | | -0.607799 |
| 2 3 | 2 1 | 35 | | 0.281129 |
| 3 2 | 1 1 | 19 | | 0.607799 |
| 3 2 | 2 1 | 20 | | -0.281129 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.081708 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.081708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.191283
Printed all double excitations greater than 0.058401
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472321 12.852508
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472310 12.852197
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 -123.906258681384713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0555 %
Double Excitation Contribution : 80.9445 %
||T1||/||T2|| : 0.4852
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 | 34 | | -0.108843 |
| 3 2 | 1 1 | 19 | | -0.108843 |
| 4 1 | 1 3 | 13 | | -0.397115 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.676413 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.394343 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.394343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.087305
Printed all double excitations greater than 0.179938
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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= 0.604798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4723773444 12.8540414092
2 0.5756538454 15.6643379604
3 0.6025279122 16.3956185159
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.906190898320972
@@ 4 2 -123.802914397223844
@@ 4 3 -123.776040330480043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6884 %
Double Excitation Contribution (+/-): 0.6833 % / 85.6283 %
||T1||/||T2|| : 0.3982
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 | 34 | | 0.235163 |
| 2 3 | 2 1 | 35 | | -0.110638 |
| 3 2 | 1 1 | 19 | | -0.235163 |
| 3 2 | 2 1 | 20 | | 0.110638 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.692981 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.404724 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.404724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.073996
Printed all double excitations greater than 0.185808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5550 %
Double Excitation Contribution (+/-): 0.3144 % / 1.1306 %
||T1||/||T2|| : 8.2585
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 | 34 | | -0.414565 |
| 2 3 | 2 1 | 35 | | 0.210800 |
| 3 2 | 1 1 | 19 | | -0.414565 |
| 3 2 | 2 1 | 20 | | 0.210800 |
| 4 1 | 1 3 | 13 | | 0.733794 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.027769 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.027040 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.026927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3235 %
Double Excitation Contribution (+/-): 0.2698 % / 2.4067 %
||T1||/||T2|| : 6.0301
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 | 34 | | 0.457501 |
| 2 3 | 2 1 | 35 | | -0.211248 |
| 3 2 | 1 1 | 19 | | 0.457501 |
| 3 2 | 2 1 | 20 | | -0.211248 |
| 4 1 | 1 3 | 13 | | 0.671003 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.064938 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.064938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.032720
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= 0.602528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472401 12.854684
2 0.575653 15.664308
3 0.602526 16.395554
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.776042713161573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6884 %
Double Excitation Contribution (+/-): 0.6833 % / 85.6283 %
||T1||/||T2|| : 0.3982
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 | 34 | | 0.235163 |
| 2 3 | 2 1 | 35 | | -0.110638 |
| 3 2 | 1 1 | 19 | | -0.235163 |
| 3 2 | 2 1 | 20 | | 0.110638 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.692981 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.404724 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.404724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.073996
Printed all double excitations greater than 0.185808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5548 %
Double Excitation Contribution (+/-): 0.3145 % / 1.1307 %
||T1||/||T2|| : 8.2581
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 | 34 | | -0.414633 |
| 2 3 | 2 1 | 35 | | 0.210831 |
| 3 2 | 1 1 | 19 | | -0.414633 |
| 3 2 | 2 1 | 20 | | 0.210831 |
| 4 1 | 1 3 | 13 | | 0.733695 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.027764 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.027036 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.026923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3236 %
Double Excitation Contribution (+/-): 0.2697 % / 2.4067 %
||T1||/||T2|| : 6.0303
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 | 34 | | 0.457453 |
| 2 3 | 2 1 | 35 | | -0.211223 |
| 3 2 | 1 1 | 19 | | 0.457453 |
| 3 2 | 2 1 | 20 | | -0.211223 |
| 4 1 | 1 3 | 13 | | 0.671087 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.064939 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.064939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.032719
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= 0.575653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472716 12.863244
2 0.575688 15.665255
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.802880689601281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7231 %
Double Excitation Contribution (+/-): 0.6810 % / 85.5959 %
||T1||/||T2|| : 0.3988
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 | 34 | | 0.235451 |
| 2 3 | 2 1 | 35 | | -0.110806 |
| 3 2 | 1 1 | 19 | | -0.235451 |
| 3 2 | 2 1 | 20 | | 0.110806 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.692701 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.404774 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.404774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.074090
Printed all double excitations greater than 0.185771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5576 %
Double Excitation Contribution (+/-): 0.3138 % / 1.1286 %
||T1||/||T2|| : 8.2661
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 | 34 | | -0.414694 |
| 2 3 | 2 1 | 35 | | 0.210851 |
| 3 2 | 1 1 | 19 | | -0.414694 |
| 3 2 | 2 1 | 20 | | 0.210851 |
| 4 1 | 1 3 | 13 | | 0.733637 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.027751 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.027030 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.026919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.024020
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473867 12.894566
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473856 12.894272
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.904712457331726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8900 %
Double Excitation Contribution (+/-): 0.6737 % / 85.4363 %
||T1||/||T2|| : 0.4016
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 | 34 | | 0.236840 |
| 2 3 | 2 1 | 35 | | -0.111575 |
| 3 2 | 1 1 | 19 | | -0.236840 |
| 3 2 | 2 1 | 20 | | 0.111575 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.691615 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.404753 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.404753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.074539
Printed all double excitations greater than 0.185591
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0432318828
Total MP2 energy: -124.3566605167
Total CC2 energy: -124.3596360175
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3281523 | 8.92948 | 72021.105 | 97.35 |
| ^1A1 | 2 | 0.4021918 | 10.94420 | 88270.895 | 97.92 |
| ^1A1 | 3 | 0.6077294 | 16.53716 | 133381.189 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2957773 | 8.04851 | 64915.623 | 99.46 |
| ^3A1 | 2 | 0.3456111 | 9.40456 | 75852.871 | 99.69 |
| ^3A1 | 3 | 0.5677224 | 15.44851 | 124600.653 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2695195 | 7.33400 | 59152.701 | 97.10 |
| ^1B1 | 2 | 0.4325903 | 11.77138 | 94942.587 | 97.19 |
| ^1B1 | 3 | 0.6800466 | 18.50501 | 149252.970 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1675623 | 4.55960 | 36775.667 | 99.70 |
| ^3B1 | 2 | 0.3993687 | 10.86738 | 87651.303 | 99.52 |
| ^3B1 | 3 | 0.6611213 | 17.99003 | 145099.358 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2695195 | 7.33400 | 59152.701 | 97.10 |
| ^1B2 | 2 | 0.4325903 | 11.77138 | 94942.587 | 97.19 |
| ^1B2 | 3 | 0.6800466 | 18.50501 | 149252.970 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1675623 | 4.55960 | 36775.667 | 99.70 |
| ^3B2 | 2 | 0.3993687 | 10.86738 | 87651.303 | 99.52 |
| ^3B2 | 3 | 0.6611213 | 17.99003 | 145099.358 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6077291 | 16.53715 | 133381.126 | 93.89 |
| ^1A2 | 2 | 0.6091624 | 16.57615 | 133695.693 | 95.58 |
| ^1A2 | 3 | 0.6138450 | 16.70357 | 134723.411 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5762786 | 15.68134 | 126478.529 | 99.22 |
| ^3A2 | 2 | 0.6070992 | 16.52001 | 133242.882 | 99.02 |
| ^3A2 | 3 | 0.6081534 | 16.54870 | 133474.241 | 98.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0314837140
2 ^1A1 -123.9574442231
3 ^1A1 -123.7519065998
1 ^3A1 -124.0638586741
2 ^3A1 -124.0140249062
3 ^3A1 -123.7919136653
1 ^1B1 -124.0901164759
2 ^1B1 -123.9270457553
3 ^1B1 -123.6795894444
1 ^3B1 -124.1920737493
2 ^3B1 -123.9602672920
3 ^3B1 -123.6985146896
1 ^1B2 -124.0901164759
2 ^1B2 -123.9270457553
3 ^1B2 -123.6795894444
1 ^3B2 -124.1920737493
2 ^3B2 -123.9602672920
3 ^3B2 -123.6985146896
1 ^1A2 -123.7519068862
2 ^1A2 -123.7504736123
3 ^1A2 -123.7457909847
1 ^3A2 -123.7833574338
2 ^3A2 -123.7525367697
3 ^3A2 -123.7514826232
Total SCF energy: -124.0432318828
Total RSTAR energy: -124.3596360175
Total CCSD energy: -124.3687184735
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3285821 | 8.94117 | 72115.433 | 95.53 |
| ^1A1 | 2 | 0.3977109 | 10.82227 | 87287.460 | 94.94 |
| ^1A1 | 3 | 0.5003048 | 13.61399 | 109804.214 | 34.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2987439 | 8.12923 | 65566.702 | 99.09 |
| ^3A1 | 2 | 0.3498059 | 9.51870 | 76773.511 | 99.37 |
| ^3A1 | 3 | 0.5673692 | 15.43890 | 124523.150 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2680977 | 7.29531 | 58840.644 | 94.82 |
| ^1B1 | 2 | 0.4291301 | 11.67722 | 94183.165 | 92.99 |
| ^1B1 | 3 | 0.6491142 | 17.66330 | 142464.097 | 23.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1717603 | 4.67384 | 37697.033 | 99.48 |
| ^3B1 | 2 | 0.4005500 | 10.89952 | 87910.562 | 99.03 |
| ^3B1 | 3 | 0.6449503 | 17.54999 | 141550.220 | 54.32 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2680977 | 7.29531 | 58840.644 | 94.82 |
| ^1B2 | 2 | 0.4291301 | 11.67722 | 94183.165 | 92.99 |
| ^1B2 | 3 | 0.6491142 | 17.66330 | 142464.097 | 23.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1717603 | 4.67384 | 37697.033 | 99.48 |
| ^3B2 | 2 | 0.4005500 | 10.89952 | 87910.562 | 99.03 |
| ^3B2 | 3 | 0.6449503 | 17.54999 | 141550.220 | 54.32 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5003068 | 13.61404 | 109804.657 | 26.98 |
| ^1A2 | 2 | 0.6097004 | 16.59079 | 133813.777 | 93.92 |
| ^1A2 | 3 | 0.6138460 | 16.70360 | 134723.632 | 94.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5088809 | 13.84735 | 111686.443 | 23.38 |
| ^3A2 | 2 | 0.5775315 | 15.71543 | 126753.509 | 98.89 |
| ^3A2 | 3 | 0.6047985 | 16.45740 | 132737.923 | 98.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0401363813
2 ^1A1 -123.9710075376
3 ^1A1 -123.8684136573
1 ^3A1 -124.0699745973
2 ^3A1 -124.0189126159
3 ^3A1 -123.8013492521
1 ^1B1 -124.1006207711
2 ^1B1 -123.9395883937
3 ^1B1 -123.7196042795
1 ^3B1 -124.1969581503
2 ^3B1 -123.9681684791
3 ^3B1 -123.7237682112
1 ^1B2 -124.1006207711
2 ^1B2 -123.9395883937
3 ^1B2 -123.7196042795
1 ^3B2 -124.1969581503
2 ^3B2 -123.9681684791
3 ^3B2 -123.7237682112
1 ^1A2 -123.8684116413
2 ^1A2 -123.7590180395
3 ^1A2 -123.7548724347
1 ^3A2 -123.8598375931
2 ^3A2 -123.7911869853
3 ^3A2 -123.7639199877
Total SCF energy: -124.0432318828
Total RSTAR energy: -124.3687184735
Total CC3 energy: -124.3785682427
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3249614 | 8.84265 | 71320.782 | 94.80 |
| ^1A1 | 2 | 0.3957129 | 10.76790 | 86848.936 | 94.16 |
| ^1A1 | 3 | 0.4723112 | 12.85224 | 103660.326 | 25.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2955365 | 8.04196 | 64862.772 | 98.93 |
| ^3A1 | 2 | 0.3493641 | 9.50668 | 76676.562 | 99.29 |
| ^3A1 | 3 | 0.5662861 | 15.40943 | 124285.427 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2663088 | 7.24663 | 58448.021 | 94.22 |
| ^1B1 | 2 | 0.4270894 | 11.62169 | 93735.292 | 91.86 |
| ^1B1 | 3 | 0.6131540 | 16.68477 | 134571.754 | 11.48 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1718469 | 4.67619 | 37716.036 | 99.41 |
| ^3B1 | 2 | 0.3989983 | 10.85730 | 87569.997 | 98.89 |
| ^3B1 | 3 | 0.6092997 | 16.57989 | 133725.835 | 23.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2663088 | 7.24663 | 58448.021 | 94.22 |
| ^1B2 | 2 | 0.4270894 | 11.62169 | 93735.292 | 91.86 |
| ^1B2 | 3 | 0.6131540 | 16.68477 | 134571.754 | 11.48 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1718469 | 4.67619 | 37716.036 | 99.41 |
| ^3B2 | 2 | 0.3989983 | 10.85730 | 87569.997 | 98.89 |
| ^3B2 | 3 | 0.6092997 | 16.57989 | 133725.835 | 23.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4723096 | 12.85220 | 103659.966 | 19.06 |
| ^1A2 | 2 | 0.6061167 | 16.49327 | 133027.243 | 91.47 |
| ^1A2 | 3 | 0.6111416 | 16.63001 | 134130.086 | 92.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4738558 | 12.89427 | 103999.323 | 13.89 |
| ^3A2 | 2 | 0.5756876 | 15.66526 | 126348.812 | 98.56 |
| ^3A2 | 3 | 0.6025255 | 16.39555 | 132239.067 | 97.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0536068479
2 ^1A1 -123.9828553699
3 ^1A1 -123.9062570384
1 ^3A1 -124.0830317074
2 ^3A1 -124.0292041162
3 ^3A1 -123.8122821633
1 ^1B1 -124.1122594639
2 ^1B1 -123.9514788246
3 ^1B1 -123.7654142087
1 ^3B1 -124.2067213385
2 ^3B1 -123.9795699734
3 ^3B1 -123.7692685019
1 ^1B2 -124.1122594639
2 ^1B2 -123.9514788246
3 ^1B2 -123.7654142087
1 ^3B2 -124.2067213385
2 ^3B2 -123.9795699734
3 ^3B2 -123.7692685019
1 ^1A2 -123.9062586814
2 ^1A2 -123.7724515216
3 ^1A2 -123.7674265982
1 ^3A2 -123.9047124573
2 ^3A2 -123.8028806896
3 ^3A2 -123.7760427132
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11796.834 1229.282
Date and time (Linux) : Wed Oct 9 16:40:43 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 16 minutes 38 seconds
Total wall time used in DALTON: 20 minutes 30 seconds
Date and time (Linux) : Wed Oct 9 16:40:43 2019
Host name : nazare076.cluster
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