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BSE-PES/Data/diatomics/LIF/TZ-FC/lif_lif-13.out
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 17:02:13 2019
Host name : nazare086.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.35060596 Isotope 1
3 : 0.00000000 0.00000000 -0.94939404 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9493940396
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3506059604
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.424834 0.000000 1.000000 0.000000
IC 2.424834 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 208417.98 MHz ( 6.952076 cm-1)
@ Nuclear repulsion energy : 20.769230769231 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li 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 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li 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 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li 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 Li dxy 15
66 Li dxy 21
67 Li 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 0.30727152 0.78100626 2.60515647
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 1.16 seconds
Total CPU time used in HERMIT: 1.20 seconds
Total wall time used in HERMIT: 0.20 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
-26.390363 -3.078868 -1.285779 -0.449827 -0.178569
-0.105793
Huckel EWMO eigenvalues for symmetry : 2
-0.746906 -0.113094
Huckel EWMO eigenvalues for symmetry : 3
-0.746906 -0.113094
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:02:13 2019
Host name : nazare086.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 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 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.36 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -104.527984133 4.18D+00 -1.05D+02 4 1 1 0
Virial theorem: -V/T = 1.911480
@ MULPOP Li 0.64; F -0.64;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.193229246 9.55D-01 -6.65D-01 4 1 1 0
Virial theorem: -V/T = 1.946154
@ MULPOP Li 0.20; F -0.20;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -105.302502175 3.87D-01 -1.09D-01 4 1 1 0
Virial theorem: -V/T = 1.945227
@ MULPOP Li 0.02; F -0.02;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -105.348190191 3.15D-01 -4.57D-02 4 1 1 0
Virial theorem: -V/T = 1.954080
@ MULPOP Li -0.13; F 0.13;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -105.370558884 2.11D-01 -2.24D-02 4 1 1 0
Virial theorem: -V/T = 1.954863
@ MULPOP Li -0.17; F 0.17;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -105.389904366 9.92D-02 -1.93D-02 4 1 1 0
Virial theorem: -V/T = 1.958047
@ MULPOP Li -0.27; F 0.27;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -105.391693473 2.85D-02 -1.79D-03 4 1 1 0
Virial theorem: -V/T = 1.957798
@ MULPOP Li -0.29; F 0.29;
-----------------------------------------------------------------------------
@ 8 -105.391963921 1.10D-02 -2.70D-04 4 1 1 0
Virial theorem: -V/T = 1.958169
@ MULPOP Li -0.30; F 0.30;
-----------------------------------------------------------------------------
@ 9 -105.391978909 1.57D-03 -1.50D-05 4 1 1 0
Virial theorem: -V/T = 1.958063
@ MULPOP Li -0.30; F 0.30;
-----------------------------------------------------------------------------
@ 10 -105.391979521 2.48D-04 -6.12D-07 4 1 1 0
Virial theorem: -V/T = 1.958074
@ MULPOP Li -0.30; F 0.30;
-----------------------------------------------------------------------------
@ 11 -105.391979537 2.83D-05 -1.61D-08 4 1 1 0
Virial theorem: -V/T = 1.958074
@ MULPOP Li -0.30; F 0.30;
-----------------------------------------------------------------------------
@ 12 -105.391979537 7.21D-06 -2.04D-10 4 1 1 0
Virial theorem: -V/T = 1.958074
@ MULPOP Li -0.30; F 0.30;
-----------------------------------------------------------------------------
@ 13 -105.391979537 2.64D-06 -1.65D-11 4 1 1 0
Virial theorem: -V/T = 1.958074
@ MULPOP Li -0.30; F 0.30;
-----------------------------------------------------------------------------
@ 14 -105.391979537 3.72D-07 -4.83D-13 4 1 1 0
@ *** DIIS converged in 14 iterations !
@ Converged SCF energy, gradient: -105.391979537420 3.72D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.43717457 -3.14392869 -1.43002659 -0.28660913 0.04288222
0.04632604 0.14521407 0.18950692 0.23880120 0.26427058
0.40142725 0.56501146 0.71518055 0.76364887 0.78627460
0.84801517 0.95247803 1.51939907 1.58888010 2.18542095
2.42825793 3.05156210 3.84739936 5.49754796
2 B1 -0.90042885 0.04233769 0.16480403 0.24353825 0.47512923
0.74318993 0.77493702 0.80559821 1.17745118 1.72289206
3.00113440 4.45691547 7.15360145 7.21538123 9.05324517
9.49576529
3 B2 -0.90042885 0.04233769 0.16480403 0.24353825 0.47512923
0.74318993 0.77493702 0.80559821 1.17745118 1.72289206
3.00113440 4.45691547 7.15360145 7.21538123 9.05324517
9.49576529
4 A2 0.23880120 0.71518055 0.78627460 2.42825793 7.08559071
8.88589778
E(LUMO) : 0.04233769 au (symmetry 2)
- E(HOMO) : -0.28660913 au (symmetry 1)
------------------------------------------
gap : 0.32894682 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.576 0.099
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -105.391979537420
@ Nuclear repulsion: 20.769230769231
@ Electronic energy: -126.161210306651
@ Final gradient norm: 0.000000372376
Date and time (Linux) : Wed Oct 9 17:02:13 2019
Host name : nazare086.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0024 -1.2242 0.1538 0.2506 0.0522 -0.1153 -0.2287
2 Li :s -0.0101 -2.0297 -1.3418 3.2280 -0.2962 -0.1717 -2.6865
3 Li :s -0.0003 0.8274 0.6320 -1.8010 -0.3386 0.6072 2.8521
4 Li :s 0.0048 1.0507 0.7050 -1.7573 -1.0238 2.2240 3.1501
5 Li :pz -0.0035 -0.4245 -0.3560 3.2881 -1.0340 2.1631 0.5173
6 Li :pz 0.0022 0.2300 0.1779 -1.7709 0.1473 -1.4617 1.1582
7 Li :pz 0.0012 0.1608 0.1384 -1.2584 1.4577 -0.1241 -1.0017
8 Li :dxx 0.0005 0.0511 0.0199 -0.0738 0.0944 -0.1279 -0.2135
9 Li :dyy 0.0005 0.0511 0.0199 -0.0738 0.0944 -0.1279 -0.2135
10 Li :dzz 0.0003 0.0068 0.0020 0.0896 0.0953 -0.0858 -0.3824
11 Li :dxx 0.0008 0.0337 0.0115 -0.0260 0.1774 -0.3202 -0.6078
12 Li :dyy 0.0008 0.0337 0.0115 -0.0260 0.1774 -0.3202 -0.6078
13 Li :dzz 0.0007 0.0413 0.0142 -0.1124 0.2534 -0.4107 -0.4337
14 Li :fxxz -0.0001 0.0070 0.0062 -0.0407 0.0336 -0.0083 -0.0652
15 Li :fyyz -0.0001 0.0070 0.0062 -0.0407 0.0336 -0.0083 -0.0652
16 Li :fzzz -0.0001 -0.0009 0.0030 -0.0245 0.0564 -0.0271 -0.1267
17 F :s -0.9938 0.0057 -0.0187 0.0437 -0.0058 0.0003 -0.0110
18 F :s 0.0186 -0.4218 -0.9625 0.4516 -0.0738 0.0144 -0.1124
19 F :s -0.0086 0.0161 -0.0050 0.0220 -0.0068 0.0442 0.0228
20 F :s 0.0032 0.2243 0.0375 -0.6375 0.4034 -0.8977 -0.8282
21 F :pz 0.0041 0.3317 -0.3135 -0.8203 0.1629 -0.2402 0.2402
22 F :pz -0.0018 -0.1170 0.0602 0.0428 -0.0254 0.0499 0.0477
23 F :pz -0.0016 -0.0516 0.0836 -0.1462 -0.1926 0.2385 0.7761
26 F :dzz -0.0017 -0.0143 0.0049 0.0025 0.0002 0.0042 0.0075
27 F :dxx -0.0031 0.0149 -0.0121 0.0215 -0.0106 0.0399 0.0172
28 F :dyy -0.0031 0.0149 -0.0121 0.0215 -0.0106 0.0399 0.0172
29 F :dzz -0.0030 -0.0144 -0.0105 0.0320 0.0089 0.0105 -0.0030
32 F :fzzz -0.0000 0.0149 -0.0013 -0.0121 0.0009 0.0001 0.0028
Orbital 8 9 10 11 12 13 14
1 Li :s 0.2953 0.0000 0.5833 -0.4680 -0.4313 -0.0000 -0.2783
2 Li :s 2.1401 0.0000 3.8839 -1.0041 -2.7890 -0.0000 -2.2840
3 Li :s -1.6321 0.0000 -5.8663 7.2078 2.3229 -0.0000 10.0710
4 Li :s -2.7286 -0.0000 -3.4954 2.5357 2.2166 0.0000 1.7670
5 Li :pz -1.5602 0.0000 -3.3757 2.9413 3.0640 -0.0000 1.8681
6 Li :pz 2.5304 -0.0000 1.9163 -0.3356 -3.5572 0.0000 -0.7204
7 Li :pz -0.2044 -0.0000 1.2164 -1.5210 -0.5946 0.0000 -0.7642
8 Li :dxx 0.0465 0.1290 0.4906 -0.4375 0.2757 -0.6072 -1.0512
9 Li :dyy 0.0465 -0.1290 0.4906 -0.4375 0.2757 0.6072 -1.0512
10 Li :dzz 0.0629 -0.0000 0.2025 -0.9513 0.0837 0.0000 -1.6571
11 Li :dxx 0.5885 -0.5863 0.4652 -1.4142 -0.4777 0.3826 -0.8727
12 Li :dyy 0.5885 0.5863 0.4652 -1.4142 -0.4777 -0.3826 -0.8727
13 Li :dzz 0.2855 -0.0000 1.4933 -1.1273 -0.1583 0.0000 -1.0886
14 Li :fxxz -0.0676 -0.0053 0.0590 -0.1211 0.3683 -0.2722 0.3366
15 Li :fyyz -0.0676 0.0053 0.0590 -0.1211 0.3683 0.2722 0.3366
16 Li :fzzz -0.0756 -0.0000 0.0977 -0.3580 0.3324 0.0000 -0.6160
17 F :s 0.0064 0.0000 0.0318 0.0016 -0.0402 -0.0000 0.0217
18 F :s -0.0710 -0.0000 0.1112 0.0104 -0.4383 0.0000 0.0543
19 F :s -0.1064 0.0000 -0.0019 0.1160 0.2674 -0.0000 0.1026
20 F :s 0.9868 -0.0000 1.5271 -2.5163 -2.0721 0.0000 -2.2620
21 F :pz -0.1995 0.0000 -0.2829 -0.2493 0.0080 0.0000 0.0999
22 F :pz -0.0441 0.0000 -0.1275 0.0581 0.0167 -0.0000 -0.0204
23 F :pz -0.2812 0.0000 -0.8827 1.6551 -0.1694 -0.0000 3.1008
24 F :dxx -0.0093 0.0004 -0.0024 0.0121 0.0273 -0.0105 0.0056
25 F :dyy -0.0093 -0.0004 -0.0024 0.0121 0.0273 0.0105 0.0056
26 F :dzz -0.0112 -0.0000 -0.0005 0.0062 0.0213 0.0000 0.0090
27 F :dxx -0.0830 -0.0129 -0.0109 0.1173 0.2158 -0.0037 0.0958
28 F :dyy -0.0830 0.0129 -0.0109 0.1173 0.2158 0.0037 0.0958
29 F :dzz -0.0446 0.0000 0.0808 -0.0004 0.1555 -0.0000 0.0289
32 F :fzzz -0.0062 -0.0000 -0.0115 0.0072 0.0143 0.0000 0.0074
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.9280 -0.2003 -0.4564 -1.7535 -2.6265 -2.4939 0.0000
2 Li :px 0.4724 0.5807 2.3196 1.2383 3.3035 2.3194 -0.0000
3 Li :px 0.3585 -1.1895 -0.9206 0.5402 0.3803 0.6642 -0.0000
4 Li :dxz -0.0929 -0.0002 -0.0229 -0.4998 0.3580 -1.2614 0.0000
5 Li :dxz 0.0205 -0.0042 -0.0560 1.2372 -0.3200 0.4524 0.0000
6 Li :fxxx 0.0176 -0.0219 -0.0762 0.0030 -0.2641 -0.0407 0.2041
7 Li :fxyy 0.0176 -0.0219 -0.0762 0.0030 -0.2641 -0.0407 -0.6123
8 Li :fxzz -0.0053 -0.0216 -0.0925 -0.0466 -0.1509 -0.8552 0.0000
9 F :px -0.9596 0.0571 -0.1525 -0.0938 0.3413 0.1225 -0.0000
10 F :px -0.0664 -0.0105 -0.0526 0.0668 -0.0981 0.1187 0.0000
11 F :px 0.2057 0.0172 0.0204 0.3132 -0.0523 1.1393 -0.0000
12 F :dxz 0.0132 -0.0008 0.0005 0.0063 -0.0014 -0.0143 0.0000
13 F :dxz 0.0421 -0.0023 0.0103 -0.0113 0.0179 -0.0770 -0.0000
14 F :fxxx 0.0053 0.0008 0.0033 -0.0056 0.0082 -0.0114 0.0002
15 F :fxyy 0.0053 0.0008 0.0033 -0.0056 0.0082 -0.0114 -0.0006
16 F :fxzz -0.0079 0.0019 0.0030 -0.0033 0.0136 0.0037 -0.0000
Orbital 8 9 10 11
1 Li :px 0.4230 9.1846 19.0435 21.9109
2 Li :px -0.8110 -3.9457 -10.9304 -11.5191
3 Li :px 0.0074 -3.7635 -7.0535 -8.4019
4 Li :dxz 1.4178 1.1840 3.3078 2.6273
5 Li :dxz -0.7107 -0.4776 -0.4309 -0.4450
6 Li :fxxx 0.2071 -0.4172 -0.0919 -0.3420
7 Li :fxyy 0.2071 -0.4172 -0.0919 -0.3420
8 Li :fxzz -0.1542 -0.1142 0.8405 0.1732
9 F :px -0.1146 -0.3735 0.0959 0.6019
10 F :px 0.0011 -0.8733 0.9281 -0.6007
11 F :px -0.4905 -0.4048 -6.2802 -5.0262
12 F :dxz -0.0003 -0.0173 -0.0376 -0.0072
13 F :dxz 0.0560 0.0253 -0.1720 1.4193
14 F :fxxx 0.0019 0.0564 -0.0510 0.0516
15 F :fxyy 0.0019 0.0564 -0.0510 0.0516
16 F :fxzz -0.0065 0.0447 -0.0659 0.0143
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.9280 -0.2003 -0.4564 -1.7535 -2.6265 -2.4939 0.0000
2 Li :py 0.4724 0.5807 2.3196 1.2383 3.3035 2.3194 -0.0000
3 Li :py 0.3585 -1.1895 -0.9206 0.5402 0.3803 0.6642 -0.0000
4 Li :dyz -0.0929 -0.0002 -0.0229 -0.4998 0.3580 -1.2614 0.0000
5 Li :dyz 0.0205 -0.0042 -0.0560 1.2372 -0.3200 0.4524 0.0000
6 Li :fxxy 0.0176 -0.0219 -0.0762 0.0030 -0.2641 -0.0407 -0.6123
7 Li :fyyy 0.0176 -0.0219 -0.0762 0.0030 -0.2641 -0.0407 0.2041
8 Li :fyzz -0.0053 -0.0216 -0.0925 -0.0466 -0.1509 -0.8552 0.0000
9 F :py -0.9596 0.0571 -0.1525 -0.0938 0.3413 0.1225 -0.0000
10 F :py -0.0664 -0.0105 -0.0526 0.0668 -0.0981 0.1187 0.0000
11 F :py 0.2057 0.0172 0.0204 0.3132 -0.0523 1.1393 -0.0000
12 F :dyz 0.0132 -0.0008 0.0005 0.0063 -0.0014 -0.0143 0.0000
13 F :dyz 0.0421 -0.0023 0.0103 -0.0113 0.0179 -0.0770 -0.0000
14 F :fxxy 0.0053 0.0008 0.0033 -0.0056 0.0082 -0.0114 -0.0006
15 F :fyyy 0.0053 0.0008 0.0033 -0.0056 0.0082 -0.0114 0.0002
16 F :fyzz -0.0079 0.0019 0.0030 -0.0033 0.0136 0.0037 -0.0000
Orbital 8 9 10 11
1 Li :py 0.4230 9.1846 19.0435 21.9109
2 Li :py -0.8110 -3.9457 -10.9304 -11.5191
3 Li :py 0.0074 -3.7635 -7.0535 -8.4019
4 Li :dyz 1.4178 1.1840 3.3078 2.6273
5 Li :dyz -0.7107 -0.4776 -0.4309 -0.4450
6 Li :fxxy 0.2071 -0.4172 -0.0919 -0.3420
7 Li :fyyy 0.2071 -0.4172 -0.0919 -0.3420
8 Li :fyzz -0.1542 -0.1142 0.8405 0.1732
9 F :py -0.1146 -0.3735 0.0959 0.6019
10 F :py 0.0011 -0.8733 0.9281 -0.6007
11 F :py -0.4905 -0.4048 -6.2802 -5.0262
12 F :dyz -0.0003 -0.0173 -0.0376 -0.0072
13 F :dyz 0.0560 0.0253 -0.1720 1.4193
14 F :fxxy 0.0019 0.0564 -0.0510 0.0516
15 F :fyyy 0.0019 0.0564 -0.0510 0.0516
16 F :fyzz -0.0065 0.0447 -0.0659 0.0143
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2581 -1.2144 -0.7793 -0.5719 -0.0563 -0.2171
2 Li :dxy 1.1725 0.7653 0.4715 0.2645 0.0388 0.0981
3 Li :fxyz 0.0107 -0.5444 0.8442 -0.2948 0.0332 -0.1155
4 F :dxy -0.0007 -0.0210 0.0048 0.0038 0.0421 -1.1786
5 F :dxy 0.0257 -0.0075 -0.0293 1.1115 -0.0391 0.6923
6 F :fxyz -0.0015 0.0036 0.0028 -0.0218 -1.0003 -0.0399
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.11 seconds
Date and time (Linux) : Wed Oct 9 17:02:13 2019
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4372
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.1439
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 : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster MP2 energy : -105.6701827219949337
Iter. 1: Coupled cluster CC2 energy : -105.6700673370548316
Iter. 2: Coupled cluster CC2 energy : -105.6730640940650972
Iter. 3: Coupled cluster CC2 energy : -105.6740365492891129
Iter. 4: Coupled cluster CC2 energy : -105.6738966149209915
Iter. 5: Coupled cluster CC2 energy : -105.6738397545747432
Iter. 6: Coupled cluster CC2 energy : -105.6738636128299333
Iter. 7: Coupled cluster CC2 energy : -105.6738632536076210
Iter. 8: Coupled cluster CC2 energy : -105.6738601406961067
Iter. 9: Coupled cluster CC2 energy : -105.6738599988326115
Iter. 10: Coupled cluster CC2 energy : -105.6738600900671372
Iter. 11: Coupled cluster CC2 energy : -105.6738600443536598
Iter. 12: Coupled cluster CC2 energy : -105.6738600699180779
Iter. 13: Coupled cluster CC2 energy : -105.6738600689545819
CC2 energy converged to within 0.10D-07 is -105.673860068955
Final 2-norm of the CC vector function: 5.00740993D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.3919795374
Total MP2 energy: -105.6701827220
Total CC2 energy: -105.6738600690
+--------------------------------------------+
! 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: 8890
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1593064357 4.3349486277
2 0.1626102764 4.4248507086
3 0.2233822816 6.0785410909
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.514553633300181
@@ 1 2 -105.511249792518001
@@ 1 3 -105.450477787333384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1230 %
Double Excitation Contribution : 7.8770 %
||T1||/||T2|| : 3.4198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.649622 |
| 1 1 | 2 2 | 30 | | -0.588355 |
| 1 1 | 3 2 | 31 | | 0.310700 |
| 1 1 | 4 2 | 32 | | -0.197786 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.082825 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.155108 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.096307 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | -0.083433 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.073774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191961
Printed all double excitations greater than 0.056132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4707 %
Double Excitation Contribution : 7.5293 %
||T1||/||T2|| : 3.5045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.242255 |
| 1 1 | 2 2 | 30 | | 0.868881 |
| 1 1 | 4 2 | 32 | | 0.313246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.055308 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.144057 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.066537 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.093764 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.093647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.192323
Printed all double excitations greater than 0.054879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9685 %
Double Excitation Contribution : 7.0315 %
||T1||/||T2|| : 3.6362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.310770 |
| 1 1 | 3 2 | 31 | | 0.765881 |
| 1 1 | 4 2 | 32 | | -0.388271 |
| 1 1 | 7 2 | 35 | | -0.198333 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.072224 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.108314 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.070583 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.065685 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.053942 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.078563 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.080412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.192840
Printed all double excitations greater than 0.053034
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0726539894 1.9770156194
2 0.1578593118 4.2955703858
3 0.2096962342 5.7061247955
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.601206079575817
@@ 1 2 -105.516000757105630
@@ 1 3 -105.464163834780152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4712 %
Double Excitation Contribution (+/-): 0.1132 % / 0.4157 %
||T1||/||T2|| : 13.7149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.529822 |
| 1 1 | 2 2 | 30 | | -0.452652 |
| 1 1 | 3 2 | 31 | | 0.606086 |
| 1 1 | 4 2 | 32 | | -0.229898 |
| 1 1 | 7 2 | 35 | | -0.254058 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.019796 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.016169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8529 %
Double Excitation Contribution (+/-): 0.2392 % / 1.9079 %
||T1||/||T2|| : 6.7509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.472767 |
| 1 1 | 2 2 | 30 | | 0.756155 |
| 1 1 | 3 2 | 31 | | 0.274264 |
| 1 1 | 4 2 | 32 | | 0.298942 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.082370 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.055788 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.040355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197841
Printed all double excitations greater than 0.029306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3489 %
Double Excitation Contribution (+/-): 0.2401 % / 2.4110 %
||T1||/||T2|| : 6.0597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.657879 |
| 1 1 | 2 2 | 30 | | -0.250523 |
| 1 1 | 3 2 | 31 | | -0.614308 |
| 1 1 | 7 2 | 35 | | 0.238845 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.046198 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.088885 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.032770 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.043199 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.060809 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.032906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.032565
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1597909032 4.3481316609
2 0.2485903238 6.7644868129
3 0.2997743881 8.1572760501
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.514069165730930
@@ 2 2 -105.425269745112701
@@ 2 3 -105.374085680882985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1159 %
Double Excitation Contribution : 9.8841 %
||T1||/||T2|| : 3.0195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.855996 |
| 2 1 | 2 2 | 17 | | -0.403684 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.121218 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.157280 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.115934 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.064466 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.097701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.189859
Printed all double excitations greater than 0.062878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2173 %
Double Excitation Contribution : 9.7827 %
||T1||/||T2|| : 3.0368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.394739 |
| 2 1 | 2 2 | 17 | | 0.831830 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.084338 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.064330 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.093069 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.107694 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.125000 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.125336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.189966
Printed all double excitations greater than 0.062554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4235 %
Double Excitation Contribution : 8.5765 %
||T1||/||T2|| : 3.2649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.938769 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.105735 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.141743 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.106536 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.064534 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.110121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.191231
Printed all double excitations greater than 0.058571
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1585234880 4.3136435375
2 0.2434230428 6.6238779442
3 0.2993880116 8.1467622105
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.515336580982932
@@ 2 2 -105.430437026119193
@@ 2 3 -105.374472057390861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6638 %
Double Excitation Contribution (+/-): 0.2311 % / 2.1051 %
||T1||/||T2|| : 6.4657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.870149 |
| 2 1 | 2 2 | 17 | | -0.454765 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.054500 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.069818 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.054889 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.050752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197650
Printed all double excitations greater than 0.030569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5195 %
Double Excitation Contribution (+/-): 0.2291 % / 2.2514 %
||T1||/||T2|| : 6.2701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.439910 |
| 2 1 | 2 2 | 17 | | 0.839584 |
| 2 1 | 4 2 | 19 | | -0.226496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.041899 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.038199 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.050209 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.036711 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.032547 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.047534 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.060594 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.044715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.031499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9383 %
Double Excitation Contribution (+/-): 0.2251 % / 1.8366 %
||T1||/||T2|| : 6.8922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.969369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.049884 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.065838 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.051542 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.029005 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.048162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028718
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1597909032 4.3481316609
2 0.2485903238 6.7644868129
3 0.2997743881 8.1572760501
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.514069165730916
@@ 3 2 -105.425269745112715
@@ 3 3 -105.374085680882999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1159 %
Double Excitation Contribution : 9.8841 %
||T1||/||T2|| : 3.0195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.855996 |
| 3 1 | 2 2 | 17 | | -0.403684 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.121218 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.157280 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.115934 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.064466 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.097701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.189859
Printed all double excitations greater than 0.062878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2173 %
Double Excitation Contribution : 9.7827 %
||T1||/||T2|| : 3.0368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.394739 |
| 3 1 | 2 2 | 17 | | 0.831830 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.084338 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.064330 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.093069 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.107694 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.125000 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.125336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.189966
Printed all double excitations greater than 0.062554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4235 %
Double Excitation Contribution : 8.5765 %
||T1||/||T2|| : 3.2649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.938769 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.105735 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.141743 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.106536 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.064534 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.110121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.191231
Printed all double excitations greater than 0.058571
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1585234880 4.3136435375
2 0.2434230428 6.6238779442
3 0.2993880116 8.1467622105
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.515336580982932
@@ 3 2 -105.430437026119208
@@ 3 3 -105.374472057390889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6638 %
Double Excitation Contribution (+/-): 0.2311 % / 2.1051 %
||T1||/||T2|| : 6.4657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.870149 |
| 3 1 | 2 2 | 17 | | -0.454765 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.054500 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.069818 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.054889 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.050752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197650
Printed all double excitations greater than 0.030569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5195 %
Double Excitation Contribution (+/-): 0.2291 % / 2.2514 %
||T1||/||T2|| : 6.2701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.439910 |
| 3 1 | 2 2 | 17 | | 0.839584 |
| 3 1 | 4 2 | 19 | | -0.226496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.041899 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.038199 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.050209 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.036711 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.032547 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.047534 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.060594 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.044715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.031499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9383 %
Double Excitation Contribution (+/-): 0.2251 % / 1.8366 %
||T1||/||T2|| : 6.8922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.969369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.049884 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.065838 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.051542 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.029005 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.048162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028718
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2969043556 8.0791784938
2 0.6162370327 16.7686626612
3 0.6176092551 16.8060027312
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.376955713355088
@@ 4 2 -105.057623036254483
@@ 4 3 -105.056250813890145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2960 %
Double Excitation Contribution : 8.7040 %
||T1||/||T2|| : 3.2387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.950637 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.123111 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.072193 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.092145 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.114748 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.146395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.191098
Printed all double excitations greater than 0.059005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4202 %
Double Excitation Contribution : 11.5798 %
||T1||/||T2|| : 2.7633
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 | 28 | | 0.606782 |
| 2 3 | 2 1 | 29 | | -0.266119 |
| 3 2 | 1 1 | 13 | | 0.606438 |
| 3 2 | 2 1 | 14 | | -0.265976 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.081687 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.092116 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.096974 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.070113 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.081734 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.092170 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.097030 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.070155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.188064
Printed all double excitations greater than 0.068058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5107 %
Double Excitation Contribution : 11.4893 %
||T1||/||T2|| : 2.7756
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 | 28 | | -0.609969 |
| 2 3 | 2 1 | 29 | | 0.260078 |
| 3 2 | 1 1 | 13 | | 0.609687 |
| 3 2 | 2 1 | 14 | | -0.259944 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.082328 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.092835 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.097689 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.070633 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | 0.082361 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.092874 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.097734 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.070661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.188160
Printed all double excitations greater than 0.067792
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2995035838 8.1499070913
2 0.6153468220 16.7444387964
3 0.6180034186 16.8167284672
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.374356485144148
@@ 4 2 -105.058513246932918
@@ 4 3 -105.055856650332757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8115 %
Double Excitation Contribution (+/-): 0.2348 % / 1.9538 %
||T1||/||T2|| : 6.6853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.983780 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.057125 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.030064 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.049650 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.054083 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.068557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197799
Printed all double excitations greater than 0.029587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0064 %
Double Excitation Contribution (+/-): 2.0017 % / 2.9919 %
||T1||/||T2|| : 4.3619
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 | 28 | | -0.623156 |
| 2 3 | 2 1 | 29 | | 0.285552 |
| 3 2 | 1 1 | 13 | | -0.623168 |
| 3 2 | 2 1 | 14 | | 0.285558 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.047197 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.049716 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.047195 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.049718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194942
Printed all double excitations greater than 0.044693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8501 %
Double Excitation Contribution (+/-): 2.0552 % / 3.0948 %
||T1||/||T2|| : 4.2916
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 | 28 | | 0.632282 |
| 2 3 | 2 1 | 29 | | -0.266481 |
| 3 2 | 1 1 | 13 | | -0.632547 |
| 3 2 | 2 1 | 14 | | 0.266630 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.048194 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.050694 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.048178 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.050673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194782
Printed all double excitations greater than 0.045387
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -105.6738600689545819
Iter. 1: Coupled cluster CCSD energy : -105.6638837562024378
Iter. 2: Coupled cluster CCSD energy : -105.6682028602616299
Iter. 3: Coupled cluster CCSD energy : -105.6708003096281203
Iter. 4: Coupled cluster CCSD energy : -105.6708053957598423
Iter. 5: Coupled cluster CCSD energy : -105.6710328011713216
Iter. 6: Coupled cluster CCSD energy : -105.6711052712845316
Iter. 7: Coupled cluster CCSD energy : -105.6711159145295369
Iter. 8: Coupled cluster CCSD energy : -105.6711190850654987
Iter. 9: Coupled cluster CCSD energy : -105.6711234044866217
Iter. 10: Coupled cluster CCSD energy : -105.6711229159025294
Iter. 11: Coupled cluster CCSD energy : -105.6711234160507900
Iter. 12: Coupled cluster CCSD energy : -105.6711240412363111
Iter. 13: Coupled cluster CCSD energy : -105.6711240806184264
Iter. 14: Coupled cluster CCSD energy : -105.6711239893997600
Iter. 15: Coupled cluster CCSD energy : -105.6711240301844867
Iter. 16: Coupled cluster CCSD energy : -105.6711240573272903
Iter. 17: Coupled cluster CCSD energy : -105.6711240537045740
CCSD energy converged to within 0.10D-07 is -105.671124053705
Final 2-norm of the CC vector function: 5.77584730D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.3919795374
Total RSTAR energy: -105.6738600690
Total CCSD energy: -105.6711240537
+--------------------------------------------+
! 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: 8890
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 0.1577066570 4.2914164351
2 0.1699377948 4.6242426252
3 0.2286963955 6.2231454841
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.513417396742568
@@ 1 2 -105.501186258939057
@@ 1 3 -105.442427658253195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9578 %
Double Excitation Contribution : 14.0422 %
||T1||/||T2|| : 2.4741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.675174 |
| 1 1 | 2 2 | 30 | | -0.442212 |
| 1 1 | 3 2 | 31 | | 0.401701 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.097407 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.165702 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.185688 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.135213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.185427
Printed all double excitations greater than 0.074946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9657 %
Double Excitation Contribution : 10.0343 %
||T1||/||T2|| : 2.9943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.443498 |
| 1 1 | 2 2 | 30 | | 0.752684 |
| 1 1 | 3 2 | 31 | | 0.194625 |
| 1 1 | 4 2 | 32 | | 0.305060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.064882 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.118867 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.063773 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.117701 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.089026 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.113844 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.096124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.189701
Printed all double excitations greater than 0.063354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5355 %
Double Excitation Contribution : 9.4645 %
||T1||/||T2|| : 3.0929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.411308 |
| 1 1 | 3 2 | 31 | | 0.713442 |
| 1 1 | 4 2 | 32 | | -0.348992 |
| 1 1 | 7 2 | 35 | | -0.200924 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.066064 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.101886 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.078967 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.063009 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.126987 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.117963 |
| 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.102435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.190300
Printed all double excitations greater than 0.061529
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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 0.0701089381 1.9077612499
2 0.1608837475 4.3778694674
3 0.2147847179 5.8445894817
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.601015115653269
@@ 1 2 -105.510240306166438
@@ 1 3 -105.456339335787987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4787 %
Double Excitation Contribution (+/-): 0.0837 % / 0.4376 %
||T1||/||T2|| : 13.8147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.516834 |
| 1 1 | 2 2 | 30 | | -0.449306 |
| 1 1 | 3 2 | 31 | | 0.611713 |
| 1 1 | 4 2 | 32 | | -0.236903 |
| 1 1 | 7 2 | 35 | | -0.262125 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.019228 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.015031 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.017028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2794 %
Double Excitation Contribution (+/-): 0.1047 % / 2.6160 %
||T1||/||T2|| : 5.9797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.440758 |
| 1 1 | 2 2 | 30 | | 0.748077 |
| 1 1 | 3 2 | 31 | | 0.295217 |
| 1 1 | 4 2 | 32 | | 0.330124 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.081789 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.039442 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.082168 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.039522 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.035968 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.037543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197261
Printed all double excitations greater than 0.032989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7015 %
Double Excitation Contribution (+/-): 0.0815 % / 3.2169 %
||T1||/||T2|| : 5.4145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.668675 |
| 1 1 | 2 2 | 30 | | -0.245192 |
| 1 1 | 3 2 | 31 | | -0.578618 |
| 1 1 | 4 2 | 32 | | 0.232784 |
| 1 1 | 7 2 | 35 | | 0.250387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.038592 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.107664 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.047816 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.039869 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.054957 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.065729 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.037777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.196674
Printed all double excitations greater than 0.036323
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.1652613995 4.4969914382
2 0.2534479688 6.8966700571
3 0.3027499877 8.2382462337
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.505862654155905
@@ 2 2 -105.417676084873378
@@ 2 3 -105.368374066048588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7797 %
Double Excitation Contribution : 12.2203 %
||T1||/||T2|| : 2.6801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.820430 |
| 2 1 | 2 2 | 17 | | -0.442994 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.116990 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.133785 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.157599 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.077945 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.100555 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.086448 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.073271 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.090857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.187382
Printed all double excitations greater than 0.069915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5488 %
Double Excitation Contribution : 12.4512 %
||T1||/||T2|| : 2.6517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.447794 |
| 2 1 | 2 2 | 17 | | 0.779149 |
| 2 1 | 4 2 | 19 | | -0.191843 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.090919 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.089675 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.073519 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.077499 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.114286 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.122794 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.162543 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.074184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.187135
Printed all double excitations greater than 0.070573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5942 %
Double Excitation Contribution : 11.4058 %
||T1||/||T2|| : 2.7870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.917851 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.123205 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.145266 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.163856 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.086290 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.115229 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.089758 |
| 2 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.068064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.188249
Printed all double excitations greater than 0.067545
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.1609071405 4.3785060209
2 0.2481776156 6.7532564492
3 0.2993175703 8.1448454058
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.510216913254382
@@ 2 2 -105.422946438149239
@@ 2 3 -105.371806483421878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9806 %
Double Excitation Contribution (+/-): 0.0898 % / 2.9296 %
||T1||/||T2|| : 5.6674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.833696 |
| 2 1 | 2 2 | 17 | | -0.507115 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.056677 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.064382 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.076735 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.037047 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.050705 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.042719 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.043680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196957
Printed all double excitations greater than 0.034753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9105 %
Double Excitation Contribution (+/-): 0.0861 % / 3.0035 %
||T1||/||T2|| : 5.6007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.507374 |
| 2 1 | 2 2 | 17 | | 0.786784 |
| 2 1 | 4 2 | 19 | | -0.234610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.044607 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.039648 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.036694 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.042830 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.049819 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.052581 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.058957 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.069689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0532 %
Double Excitation Contribution (+/-): 0.0950 % / 2.8517 %
||T1||/||T2|| : 5.7390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.956678 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.062470 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.072017 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.083569 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.041647 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.055630 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.045966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197031
Printed all double excitations greater than 0.034332
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.1652613995 4.4969914382
2 0.2534479688 6.8966700571
3 0.3027499877 8.2382462337
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.505862654155891
@@ 3 2 -105.417676084873392
@@ 3 3 -105.368374066048560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7797 %
Double Excitation Contribution : 12.2203 %
||T1||/||T2|| : 2.6801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.820430 |
| 3 1 | 2 2 | 17 | | -0.442994 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.116990 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.133785 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.157599 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.077945 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.100555 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.086448 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.073271 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.090857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.187382
Printed all double excitations greater than 0.069915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5488 %
Double Excitation Contribution : 12.4512 %
||T1||/||T2|| : 2.6517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.447794 |
| 3 1 | 2 2 | 17 | | 0.779149 |
| 3 1 | 4 2 | 19 | | -0.191843 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.090919 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.089675 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.073519 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.077499 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.114286 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.122794 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.162543 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.074184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.187135
Printed all double excitations greater than 0.070573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5942 %
Double Excitation Contribution : 11.4058 %
||T1||/||T2|| : 2.7870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.917851 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.123205 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.145266 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.163856 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.086290 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.115229 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.089758 |
| 3 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.068064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.188249
Printed all double excitations greater than 0.067545
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.1609071405 4.3785060209
2 0.2481776156 6.7532564492
3 0.2993175703 8.1448454058
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.510216913254382
@@ 3 2 -105.422946438149268
@@ 3 3 -105.371806483421835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9806 %
Double Excitation Contribution (+/-): 0.0898 % / 2.9296 %
||T1||/||T2|| : 5.6674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.833696 |
| 3 1 | 2 2 | 17 | | -0.507115 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.056677 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.064382 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.076735 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.037047 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.050705 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.042719 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.043680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196957
Printed all double excitations greater than 0.034753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9105 %
Double Excitation Contribution (+/-): 0.0861 % / 3.0035 %
||T1||/||T2|| : 5.6007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.507374 |
| 3 1 | 2 2 | 17 | | 0.786784 |
| 3 1 | 4 2 | 19 | | -0.234610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.044607 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.039648 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.036694 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.042830 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.049819 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.052581 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.058957 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.069689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0532 %
Double Excitation Contribution (+/-): 0.0950 % / 2.8517 %
||T1||/||T2|| : 5.7390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.956678 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.062470 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.072017 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.083569 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.041647 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.055630 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.045966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197031
Printed all double excitations greater than 0.034332
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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 0.2998406028 8.1590778434
2 0.6678847585 18.1740687723
3 0.6721292136 18.2895662698
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.371283450945526
@@ 4 2 -105.003239295174467
@@ 4 3 -104.998994840113383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3328 %
Double Excitation Contribution : 11.6672 %
||T1||/||T2|| : 2.7515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.934429 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.176849 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.087698 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.109815 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.096367 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.129797 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.147486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.187971
Printed all double excitations greater than 0.068315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8160 %
Double Excitation Contribution : 17.1840 %
||T1||/||T2|| : 2.1953
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 | 28 | | 0.526564 |
| 2 3 | 2 1 | 29 | | -0.342722 |
| 3 2 | 1 1 | 13 | | 0.526564 |
| 3 2 | 2 1 | 14 | | -0.342722 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.108634 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.108634 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.130078 |
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.104238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9170
Printed all single excitations greater than 0.182007
Printed all double excitations greater than 0.082907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6696 %
Double Excitation Contribution : 8.3304 %
||T1||/||T2|| : 3.3173
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 | 28 | | -0.567475 |
| 2 3 | 2 1 | 29 | | 0.353791 |
| 3 2 | 1 1 | 13 | | 0.567475 |
| 3 2 | 2 1 | 14 | | -0.353792 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.058066 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.071662 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.058066 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.071662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057725
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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 0.2995135487 8.1501782499
2 0.6676147968 18.1667227392
3 0.6712636730 18.2660137124
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.371610504999566
@@ 4 2 -105.003509256934137
@@ 4 3 -104.999860380695992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8746 %
Double Excitation Contribution (+/-): 0.0928 % / 3.0326 %
||T1||/||T2|| : 5.5674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.978416 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.090063 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.043372 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.057430 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.050262 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.066229 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.074853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0904 %
Double Excitation Contribution (+/-): 0.7549 % / 2.1547 %
||T1||/||T2|| : 5.7766
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 | 28 | | -0.567498 |
| 2 3 | 2 1 | 29 | | 0.382621 |
| 3 2 | 1 1 | 13 | | -0.567498 |
| 3 2 | 2 1 | 14 | | 0.382621 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.036594 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.036594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8425 %
Double Excitation Contribution (+/-): 0.7955 % / 3.3620 %
||T1||/||T2|| : 4.8014
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 | 28 | | 0.579655 |
| 2 3 | 2 1 | 29 | | -0.362508 |
| 3 2 | 1 1 | 13 | | -0.579656 |
| 3 2 | 2 1 | 14 | | 0.362508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.047741 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.047741 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.052364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195798
Printed all double excitations greater than 0.040780
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -105.6711240537045740
Iter. 1: Coupled cluster CC3 energy : -105.6807186467871134
Iter. 2: Coupled cluster CC3 energy : -105.6802503412582581
Iter. 3: Coupled cluster CC3 energy : -105.6806878692681693
Iter. 4: Coupled cluster CC3 energy : -105.6809994296298783
Iter. 5: Coupled cluster CC3 energy : -105.6810338726645710
Iter. 6: Coupled cluster CC3 energy : -105.6809998623808298
Iter. 7: Coupled cluster CC3 energy : -105.6810111824396046
Iter. 8: Coupled cluster CC3 energy : -105.6810109711398411
Iter. 9: Coupled cluster CC3 energy : -105.6810095130051508
Iter. 10: Coupled cluster CC3 energy : -105.6810097491331675
Iter. 11: Coupled cluster CC3 energy : -105.6810096800551122
Iter. 12: Coupled cluster CC3 energy : -105.6810095922622281
Iter. 13: Coupled cluster CC3 energy : -105.6810095965881402
CC3 energy converged to within 0.10D-07 is -105.681009596588
Final 2-norm of the CC vector function: 3.80630599D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.3919795374
Total RSTAR energy: -105.6711240537
Total CC3 energy: -105.6810095966
+--------------------------------------------+
! 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: 8890
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= 0.228696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1475749630 4.0157190175
2 0.1647779320 4.4838356176
3 0.2236564589 6.0860018340
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.533434633606902
@@ 1 2 -105.516231664563520
@@ 1 3 -105.457353137696117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0378 %
Double Excitation Contribution : 18.9622 %
||T1||/||T2|| : 2.0673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.623869 |
| 1 1 | 2 2 | 30 | | -0.457828 |
| 1 1 | 3 2 | 31 | | 0.401439 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.110340 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.197684 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.210162 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.091605 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.166363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.180042
Printed all double excitations greater than 0.087091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6411 %
Double Excitation Contribution : 14.3589 %
||T1||/||T2|| : 2.4422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.458677 |
| 1 1 | 2 2 | 30 | | 0.713583 |
| 1 1 | 3 2 | 31 | | 0.208237 |
| 1 1 | 4 2 | 32 | | 0.296692 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.086514 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.157790 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.144483 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.098005 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.141825 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.111282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.185085
Printed all double excitations greater than 0.075786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7143 %
Double Excitation Contribution : 13.2857 %
||T1||/||T2|| : 2.5548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.416329 |
| 1 1 | 2 2 | 30 | | 0.191002 |
| 1 1 | 3 2 | 31 | | 0.692122 |
| 1 1 | 4 2 | 32 | | -0.334970 |
| 1 1 | 7 2 | 35 | | -0.200943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.086133 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.136005 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.094262 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.073772 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.149617 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.142448 |
| 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.118278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.186241
Printed all double excitations greater than 0.072899
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= 0.223656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147590 4.016123
2 0.164780 4.483883
3 0.223660 6.086101
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.457349502240774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0376 %
Double Excitation Contribution : 18.9624 %
||T1||/||T2|| : 2.0673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.623926 |
| 1 1 | 2 2 | 30 | | -0.457778 |
| 1 1 | 3 2 | 31 | | 0.401425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.110351 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.197689 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.210175 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.091606 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.166352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.180042
Printed all double excitations greater than 0.087092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6410 %
Double Excitation Contribution : 14.3590 %
||T1||/||T2|| : 2.4422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.458675 |
| 1 1 | 2 2 | 30 | | 0.713582 |
| 1 1 | 3 2 | 31 | | 0.208257 |
| 1 1 | 4 2 | 32 | | 0.296682 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.086513 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.157793 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.144483 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.098001 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.141823 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.111283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.185085
Printed all double excitations greater than 0.075786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7145 %
Double Excitation Contribution : 13.2855 %
||T1||/||T2|| : 2.5548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.416300 |
| 1 1 | 2 2 | 30 | | 0.190954 |
| 1 1 | 3 2 | 31 | | 0.692142 |
| 1 1 | 4 2 | 32 | | -0.334989 |
| 1 1 | 7 2 | 35 | | -0.200946 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.086128 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.135992 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.094259 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.073785 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.149621 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.142452 |
| 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.118280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.186241
Printed all double excitations greater than 0.072899
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= 0.164780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147781 4.021316
2 0.164880 4.486625
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= 0.164880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147780 4.021309
2 0.164880 4.486624
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.516129197973967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1503 %
Double Excitation Contribution : 18.8497 %
||T1||/||T2|| : 2.0749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.625097 |
| 1 1 | 2 2 | 30 | | -0.457367 |
| 1 1 | 3 2 | 31 | | 0.401622 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.110017 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.196862 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.209701 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.091245 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.165702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.180167
Printed all double excitations greater than 0.086832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7637 %
Double Excitation Contribution : 14.2363 %
||T1||/||T2|| : 2.4544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.458478 |
| 1 1 | 2 2 | 30 | | 0.714539 |
| 1 1 | 3 2 | 31 | | 0.208031 |
| 1 1 | 4 2 | 32 | | 0.296911 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.085893 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.156740 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.143701 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.097809 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.141113 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.110911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.185217
Printed all double excitations greater than 0.075462
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147833 4.022748
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.533176310266455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1799 %
Double Excitation Contribution : 18.8201 %
||T1||/||T2|| : 2.0769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.625277 |
| 1 1 | 2 2 | 30 | | -0.457441 |
| 1 1 | 3 2 | 31 | | 0.401620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.109926 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.196663 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.209540 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.091151 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.165554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.180200
Printed all double excitations greater than 0.086764
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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= 0.214785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0723119144 1.9677072858
2 0.1581349738 4.3030715292
3 0.2111155504 5.7447463535
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.608697682184612
@@ 1 2 -105.522874622783377
@@ 1 3 -105.469894046228603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3751 %
Double Excitation Contribution (+/-): 0.0989 % / 0.5259 %
||T1||/||T2|| : 12.6108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.515842 |
| 1 1 | 2 2 | 30 | | -0.448450 |
| 1 1 | 3 2 | 31 | | 0.610653 |
| 1 1 | 4 2 | 32 | | -0.240011 |
| 1 1 | 7 2 | 35 | | -0.263420 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.022506 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.017607 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.019905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8821 %
Double Excitation Contribution (+/-): 0.1361 % / 3.9818 %
||T1||/||T2|| : 4.8254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.439605 |
| 1 1 | 2 2 | 30 | | 0.746034 |
| 1 1 | 3 2 | 31 | | 0.280431 |
| 1 1 | 4 2 | 32 | | 0.330186 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.106243 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.051861 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.103614 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.046084 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.043189 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.047610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195839
Printed all double excitations greater than 0.040585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0957 %
Double Excitation Contribution (+/-): 0.1091 % / 4.7952 %
||T1||/||T2|| : 4.4034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.654681 |
| 1 1 | 2 2 | 30 | | -0.254845 |
| 1 1 | 3 2 | 31 | | -0.578228 |
| 1 1 | 4 2 | 32 | | 0.230821 |
| 1 1 | 7 2 | 35 | | 0.248641 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.047711 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.133803 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.061310 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.045510 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.066406 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.084903 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.044445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.195034
Printed all double excitations greater than 0.044291
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= 0.211116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.072310 1.967655
2 0.158125 4.302798
3 0.211104 5.744435
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.469905474301797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3751 %
Double Excitation Contribution (+/-): 0.0989 % / 0.5260 %
||T1||/||T2|| : 12.6106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.515861 |
| 1 1 | 2 2 | 30 | | -0.448440 |
| 1 1 | 3 2 | 31 | | 0.610650 |
| 1 1 | 4 2 | 32 | | -0.240001 |
| 1 1 | 7 2 | 35 | | -0.263418 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.022508 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.017607 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.019905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8821 %
Double Excitation Contribution (+/-): 0.1361 % / 3.9818 %
||T1||/||T2|| : 4.8254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.439601 |
| 1 1 | 2 2 | 30 | | 0.746040 |
| 1 1 | 3 2 | 31 | | 0.280412 |
| 1 1 | 4 2 | 32 | | 0.330194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.106243 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.051861 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.103613 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.046085 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.043189 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.047609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195839
Printed all double excitations greater than 0.040585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0957 %
Double Excitation Contribution (+/-): 0.1091 % / 4.7952 %
||T1||/||T2|| : 4.4034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.654665 |
| 1 1 | 2 2 | 30 | | -0.254840 |
| 1 1 | 3 2 | 31 | | -0.578245 |
| 1 1 | 4 2 | 32 | | 0.230825 |
| 1 1 | 7 2 | 35 | | 0.248648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.047710 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.133802 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.061310 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.045509 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.066405 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.084904 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.044446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.195034
Printed all double excitations greater than 0.044291
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= 0.158125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.072317 1.967854
2 0.158178 4.304229
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.522832081987701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3772 %
Double Excitation Contribution (+/-): 0.0986 % / 0.5242 %
||T1||/||T2|| : 12.6321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.515963 |
| 1 1 | 2 2 | 30 | | -0.448440 |
| 1 1 | 3 2 | 31 | | 0.610667 |
| 1 1 | 4 2 | 32 | | -0.239911 |
| 1 1 | 7 2 | 35 | | -0.263357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.022448 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.017555 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.019867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9199 %
Double Excitation Contribution (+/-): 0.1350 % / 3.9451 %
||T1||/||T2|| : 4.8486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.439725 |
| 1 1 | 2 2 | 30 | | 0.746154 |
| 1 1 | 3 2 | 31 | | 0.280568 |
| 1 1 | 4 2 | 32 | | 0.330215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.105617 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.051572 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.103068 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.045949 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.043025 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.047387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195877
Printed all double excitations greater than 0.040398
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.072317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.072328 1.968139
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.608681813335934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3806 %
Double Excitation Contribution (+/-): 0.0979 % / 0.5215 %
||T1||/||T2|| : 12.6669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.516094 |
| 1 1 | 2 2 | 30 | | -0.448413 |
| 1 1 | 3 2 | 31 | | 0.610719 |
| 1 1 | 4 2 | 32 | | -0.239782 |
| 1 1 | 7 2 | 35 | | -0.263263 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.022356 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.017466 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.019786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015740
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.302750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1605445194 4.3686386008
2 0.2488850554 6.7725068678
3 0.2981552789 8.1132178495
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.520465077165341
@@ 2 2 -105.432124541145171
@@ 2 3 -105.382854317646519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5625 %
Double Excitation Contribution : 17.4375 %
||T1||/||T2|| : 2.1759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.792539 |
| 2 1 | 2 2 | 17 | | -0.434912 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.144932 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.167430 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.191235 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.098514 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.115514 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.100323 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.091361 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.109103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.181728
Printed all double excitations greater than 0.083517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3999 %
Double Excitation Contribution : 17.6001 %
||T1||/||T2|| : 2.1637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.438773 |
| 2 1 | 2 2 | 17 | | 0.752316 |
| 2 1 | 4 2 | 19 | | -0.187688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.102164 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.102356 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.094766 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.098000 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.139779 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.151905 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.193169 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.091563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.181549
Printed all double excitations greater than 0.083905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9228 %
Double Excitation Contribution : 16.0772 %
||T1||/||T2|| : 2.2847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.891141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.151827 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.180961 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.196676 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.107822 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.130747 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.102904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.183219
Printed all double excitations greater than 0.080193
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= 0.298155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160553 4.368866
2 0.248892 6.772708
3 0.298162 8.113414
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.382847110531770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5629 %
Double Excitation Contribution : 17.4371 %
||T1||/||T2|| : 2.1760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.792549 |
| 2 1 | 2 2 | 17 | | -0.434898 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.144925 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.167421 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.191228 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.098510 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.115509 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.100323 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.091369 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.109111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.181728
Printed all double excitations greater than 0.083516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4090 %
Double Excitation Contribution : 17.5910 %
||T1||/||T2|| : 2.1644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.438796 |
| 2 1 | 2 2 | 17 | | 0.752363 |
| 2 1 | 4 2 | 19 | | -0.187678 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.102146 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.102345 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.094715 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.097964 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.139735 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.151862 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.193120 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.091546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.181559
Printed all double excitations greater than 0.083883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9228 %
Double Excitation Contribution : 16.0772 %
||T1||/||T2|| : 2.2847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.891142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.151828 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.180962 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.196677 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.107822 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.130747 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.102904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.183219
Printed all double excitations greater than 0.080193
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= 0.248892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160624 4.370798
2 0.248957 6.774467
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.432052506812624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6918 %
Double Excitation Contribution : 17.3082 %
||T1||/||T2|| : 2.1858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.793236 |
| 2 1 | 2 2 | 17 | | -0.435121 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.144230 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.166582 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.190463 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.098063 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.115207 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.100074 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.090950 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.108742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.181870
Printed all double excitations greater than 0.083206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5229 %
Double Excitation Contribution : 17.4771 %
||T1||/||T2|| : 2.1730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.439069 |
| 2 1 | 2 2 | 17 | | 0.752911 |
| 2 1 | 4 2 | 19 | | -0.187756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.101976 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.102142 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.094196 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.097475 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.139197 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.151253 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.192531 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.091231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.181684
Printed all double excitations greater than 0.083611
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160749 4.374192
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160748 4.374186
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 -105.520261204087220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8882 %
Double Excitation Contribution : 17.1118 %
||T1||/||T2|| : 2.2009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.794312 |
| 2 1 | 2 2 | 17 | | -0.435409 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.143170 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.165298 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.189283 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.097371 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.114739 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.099676 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.090329 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.108182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.182086
Printed all double excitations greater than 0.082733
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.299318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1575933451 4.2883330625
2 0.2448082856 6.6615723181
3 0.2957877832 8.0487950139
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.523416251485983
@@ 2 2 -105.436201310956150
@@ 2 3 -105.385221813366371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3738 %
Double Excitation Contribution (+/-): 0.1183 % / 4.5079 %
||T1||/||T2|| : 4.5405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.829533 |
| 2 1 | 2 2 | 17 | | -0.498949 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.073486 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.084561 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.096937 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.049121 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.060170 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.051288 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | 0.045278 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.054738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3557 %
Double Excitation Contribution (+/-): 0.1142 % / 4.5301 %
||T1||/||T2|| : 4.5312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.495714 |
| 2 1 | 2 2 | 17 | | 0.786420 |
| 2 1 | 4 2 | 19 | | -0.232463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.052566 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.047389 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.046423 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.055064 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.061482 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.067311 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.076050 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.087683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195300
Printed all double excitations greater than 0.043101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5902 %
Double Excitation Contribution (+/-): 0.1224 % / 4.2875 %
||T1||/||T2|| : 4.6558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.949722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.079828 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.093162 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.103910 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.054302 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.065507 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.054332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195540
Printed all double excitations greater than 0.041999
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= 0.295788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157582 4.288025
2 0.244797 6.661278
3 0.295779 8.048546
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.385230947347267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3738 %
Double Excitation Contribution (+/-): 0.1183 % / 4.5079 %
||T1||/||T2|| : 4.5405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.829545 |
| 2 1 | 2 2 | 17 | | -0.498929 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.073488 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.084562 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.096939 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.049122 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.060171 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.051289 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | 0.045276 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.054736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3557 %
Double Excitation Contribution (+/-): 0.1142 % / 4.5301 %
||T1||/||T2|| : 4.5312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.495689 |
| 2 1 | 2 2 | 17 | | 0.786432 |
| 2 1 | 4 2 | 19 | | -0.232467 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.052567 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.047389 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.046421 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.055061 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.061479 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.067312 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.076051 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.087685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195300
Printed all double excitations greater than 0.043101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5902 %
Double Excitation Contribution (+/-): 0.1224 % / 4.2874 %
||T1||/||T2|| : 4.6558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.949720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.079828 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.093162 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.103910 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.054302 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.065506 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.054332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195540
Printed all double excitations greater than 0.041999
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= 0.244797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157646 4.289753
2 0.244861 6.663000
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.436148848273490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4174 %
Double Excitation Contribution (+/-): 0.1172 % / 4.4654 %
||T1||/||T2|| : 4.5631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.829692 |
| 2 1 | 2 2 | 17 | | -0.499098 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.073046 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.084016 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.096462 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.048827 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.059959 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.051123 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | 0.045002 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.054494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195364
Printed all double excitations greater than 0.042814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3963 %
Double Excitation Contribution (+/-): 0.1131 % / 4.4907 %
||T1||/||T2|| : 4.5521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.495995 |
| 2 1 | 2 2 | 17 | | 0.786467 |
| 2 1 | 4 2 | 19 | | -0.232477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.052404 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.047244 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.046152 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.054723 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.061178 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.066969 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.075647 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.087285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195342
Printed all double excitations greater than 0.042913
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157726 4.291948
Converged root to diff. -0.000081 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.523283399762448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4820 %
Double Excitation Contribution (+/-): 0.1156 % / 4.4023 %
||T1||/||T2|| : 4.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.829987 |
| 2 1 | 2 2 | 17 | | -0.499242 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.072397 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.083233 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.095725 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.048400 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.059657 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.050854 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | 0.044595 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.054118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195430
Printed all double excitations greater than 0.042511
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.302750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1605445194 4.3686386008
2 0.2488850554 6.7725068678
3 0.2981552789 8.1132178495
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.520465077165355
@@ 3 2 -105.432124541145157
@@ 3 3 -105.382854317646547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5625 %
Double Excitation Contribution : 17.4375 %
||T1||/||T2|| : 2.1759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.792539 |
| 3 1 | 2 2 | 17 | | -0.434912 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.144932 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.167430 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.191235 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.098514 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.115514 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.100323 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.091361 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.109103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.181728
Printed all double excitations greater than 0.083517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3999 %
Double Excitation Contribution : 17.6001 %
||T1||/||T2|| : 2.1637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.438773 |
| 3 1 | 2 2 | 17 | | 0.752316 |
| 3 1 | 4 2 | 19 | | -0.187688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.102164 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.102356 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.094766 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.098000 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.139779 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.151905 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.193169 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.091563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.181549
Printed all double excitations greater than 0.083905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9228 %
Double Excitation Contribution : 16.0772 %
||T1||/||T2|| : 2.2847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.891141 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.151827 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.180961 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.196676 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.107822 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.130747 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.102904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.183219
Printed all double excitations greater than 0.080193
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= 0.298155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160553 4.368866
2 0.248892 6.772708
3 0.298162 8.113414
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.382847110531799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5629 %
Double Excitation Contribution : 17.4371 %
||T1||/||T2|| : 2.1760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.792549 |
| 3 1 | 2 2 | 17 | | -0.434898 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.144925 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.167421 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.191228 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.098510 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.115509 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.100323 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.091369 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.109111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.181728
Printed all double excitations greater than 0.083516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4090 %
Double Excitation Contribution : 17.5910 %
||T1||/||T2|| : 2.1644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.438796 |
| 3 1 | 2 2 | 17 | | 0.752363 |
| 3 1 | 4 2 | 19 | | -0.187678 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.102146 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.102345 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.094715 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.097964 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.139735 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.151862 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.193120 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.091546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.181559
Printed all double excitations greater than 0.083883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9228 %
Double Excitation Contribution : 16.0772 %
||T1||/||T2|| : 2.2847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.891142 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.151828 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.180962 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.196677 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.107822 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.130747 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.102904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.183219
Printed all double excitations greater than 0.080193
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= 0.248892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160624 4.370798
2 0.248957 6.774467
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.432052506812624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6918 %
Double Excitation Contribution : 17.3082 %
||T1||/||T2|| : 2.1858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.793236 |
| 3 1 | 2 2 | 17 | | -0.435121 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.144230 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.166582 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.190463 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.098063 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.115207 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.100074 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.090950 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.108742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.181870
Printed all double excitations greater than 0.083206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5229 %
Double Excitation Contribution : 17.4771 %
||T1||/||T2|| : 2.1730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.439069 |
| 3 1 | 2 2 | 17 | | 0.752911 |
| 3 1 | 4 2 | 19 | | -0.187756 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.101976 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.102142 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.094196 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.097475 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.139197 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.151253 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.192531 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.091231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.181684
Printed all double excitations greater than 0.083611
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160749 4.374192
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160748 4.374186
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 -105.520261204087220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8882 %
Double Excitation Contribution : 17.1118 %
||T1||/||T2|| : 2.2009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.794312 |
| 3 1 | 2 2 | 17 | | -0.435409 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.143170 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.165298 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.189283 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.097371 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.114739 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.099676 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.090329 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.108182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.182086
Printed all double excitations greater than 0.082733
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.299318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1575933451 4.2883330625
2 0.2448082856 6.6615723181
3 0.2957877832 8.0487950139
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.523416251485983
@@ 3 2 -105.436201310956150
@@ 3 3 -105.385221813366400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3738 %
Double Excitation Contribution (+/-): 0.1183 % / 4.5079 %
||T1||/||T2|| : 4.5405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.829533 |
| 3 1 | 2 2 | 17 | | -0.498949 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.073486 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.084561 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.096937 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.049121 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.060170 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.051288 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | 0.045278 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.054738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3557 %
Double Excitation Contribution (+/-): 0.1142 % / 4.5301 %
||T1||/||T2|| : 4.5312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.495714 |
| 3 1 | 2 2 | 17 | | 0.786420 |
| 3 1 | 4 2 | 19 | | -0.232463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.052566 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.047389 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.046423 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.055064 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.061482 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.067311 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.076050 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.087683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195300
Printed all double excitations greater than 0.043101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5902 %
Double Excitation Contribution (+/-): 0.1224 % / 4.2875 %
||T1||/||T2|| : 4.6558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.949722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.079828 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.093162 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.103910 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.054302 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.065507 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.054332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195540
Printed all double excitations greater than 0.041999
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= 0.295788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157582 4.288025
2 0.244797 6.661278
3 0.295779 8.048546
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.385230947347296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3738 %
Double Excitation Contribution (+/-): 0.1183 % / 4.5079 %
||T1||/||T2|| : 4.5405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.829545 |
| 3 1 | 2 2 | 17 | | -0.498929 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.073488 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.084562 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.096939 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.049122 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.060171 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.051289 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | 0.045276 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.054736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3557 %
Double Excitation Contribution (+/-): 0.1142 % / 4.5301 %
||T1||/||T2|| : 4.5312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.495689 |
| 3 1 | 2 2 | 17 | | 0.786432 |
| 3 1 | 4 2 | 19 | | -0.232467 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.052567 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.047389 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.046421 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.055061 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.061479 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.067312 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.076051 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.087685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195300
Printed all double excitations greater than 0.043101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5902 %
Double Excitation Contribution (+/-): 0.1224 % / 4.2874 %
||T1||/||T2|| : 4.6558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.949720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.079828 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.093162 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.103910 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.054302 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.065506 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.054332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195540
Printed all double excitations greater than 0.041999
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= 0.244797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157646 4.289753
2 0.244861 6.663000
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.436148848273490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4174 %
Double Excitation Contribution (+/-): 0.1172 % / 4.4654 %
||T1||/||T2|| : 4.5631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.829692 |
| 3 1 | 2 2 | 17 | | -0.499098 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.073046 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.084016 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.096462 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.048827 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.059959 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.051123 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | 0.045002 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.054494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195364
Printed all double excitations greater than 0.042814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3963 %
Double Excitation Contribution (+/-): 0.1131 % / 4.4907 %
||T1||/||T2|| : 4.5521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.495995 |
| 3 1 | 2 2 | 17 | | 0.786467 |
| 3 1 | 4 2 | 19 | | -0.232477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.052404 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.047244 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.046152 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.054723 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.061178 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.066969 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.075647 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.087285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195342
Printed all double excitations greater than 0.042913
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157726 4.291948
Converged root to diff. -0.000081 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.523283399762448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4820 %
Double Excitation Contribution (+/-): 0.1156 % / 4.4023 %
||T1||/||T2|| : 4.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.829987 |
| 3 1 | 2 2 | 17 | | -0.499242 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.072397 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.083233 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.095725 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.048400 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.059657 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.050854 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | 0.044595 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.054118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195430
Printed all double excitations greater than 0.042511
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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= 0.672129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2950600454 8.0289922598
2 0.5694491748 15.4955002834
3 0.6482276103 17.6391705607
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.385949551211567
@@ 4 2 -105.111560421791566
@@ 4 3 -105.032781986240423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5559 %
Double Excitation Contribution : 17.4441 %
||T1||/||T2|| : 2.1755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.903197 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.218962 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.112129 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.128897 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.113505 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.166359 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.191189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.181721
Printed all double excitations greater than 0.083532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5070 %
Double Excitation Contribution : 96.4930 %
||T1||/||T2|| : 0.1906
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 | 28 | | -0.038363 |
| 3 2 | 1 1 | 13 | | -0.038363 |
| 4 1 | 1 2 | 7 | | 0.151711 |
| 4 1 | 2 2 | 8 | | -0.082738 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.314431 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.372688 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.372688 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.399522 |
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.327016 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.211010 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | -0.211445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8748
Printed all single excitations greater than 0.037454
Printed all double excitations greater than 0.196462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3743 %
Double Excitation Contribution : 26.6257 %
||T1||/||T2|| : 1.6600
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 | 28 | | 0.514517 |
| 2 3 | 2 1 | 29 | | -0.297615 |
| 3 2 | 1 1 | 13 | | 0.514517 |
| 3 2 | 2 1 | 14 | | -0.297615 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.202674 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.133921 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.104737 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.123714 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.110676 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.104737 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.123713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9113
Printed all single excitations greater than 0.171318
Printed all double excitations greater than 0.103200
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= 0.648228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295098 8.030022
2 0.570839 15.533306
3 0.648817 17.655205
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= 0.648817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295097 8.029992
2 0.570804 15.532379
3 0.648806 17.654900
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.032203932661076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6317 %
Double Excitation Contribution : 17.3683 %
||T1||/||T2|| : 2.1812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.903612 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.218469 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.111872 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.128702 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.113358 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.165877 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.190626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.181804
Printed all double excitations greater than 0.083351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5551 %
Double Excitation Contribution : 96.4449 %
||T1||/||T2|| : 0.1920
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 | 28 | | -0.038847 |
| 3 2 | 1 1 | 13 | | -0.038847 |
| 4 1 | 1 2 | 7 | | 0.152306 |
| 4 1 | 2 2 | 8 | | -0.083777 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.312004 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.371289 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.371289 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.399740 |
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.328688 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.211593 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | -0.211811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8739
Printed all single excitations greater than 0.037710
Printed all double excitations greater than 0.196413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.2560 %
Double Excitation Contribution : 25.7440 %
||T1||/||T2|| : 1.6984
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 | 28 | | 0.517228 |
| 2 3 | 2 1 | 29 | | -0.300572 |
| 3 2 | 1 1 | 13 | | 0.517228 |
| 3 2 | 2 1 | 14 | | -0.300572 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.196006 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.129746 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.103818 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.122855 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.107257 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.103818 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.122855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9134
Printed all single excitations greater than 0.172344
Printed all double excitations greater than 0.101477
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= 0.570804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295218 8.033280
2 0.575086 15.648897
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= 0.575086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295210 8.033076
2 0.574861 15.642750
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= 0.574861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295211 8.033087
2 0.574873 15.643077
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.106137079886906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8575 %
Double Excitation Contribution : 17.1425 %
||T1||/||T2|| : 2.1985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.904850 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.217009 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.111086 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.128120 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.112866 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.164464 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.188936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.182052
Printed all double excitations greater than 0.082807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7047 %
Double Excitation Contribution : 96.2953 %
||T1||/||T2|| : 0.1961
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 | 28 | | -0.040300 |
| 3 2 | 1 1 | 13 | | -0.040300 |
| 4 1 | 1 2 | 7 | | 0.153952 |
| 4 1 | 2 2 | 8 | | -0.087269 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.305050 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.367165 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.367165 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.400179 |
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.333605 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.213319 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | -0.212872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8715
Printed all single excitations greater than 0.038495
Printed all double excitations greater than 0.196260
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295594 8.043514
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295593 8.043499
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.385416421373137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5452 %
Double Excitation Contribution : 16.4548 %
||T1||/||T2|| : 2.2533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.908615 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.212467 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.108626 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.126265 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.111323 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.160164 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.183798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.182806
Printed all double excitations greater than 0.081129
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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= 0.671264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2955242767 8.0416246366
2 0.5850985045 15.9213402073
3 0.6173969626 16.8002259594
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.385485319891743
@@ 4 2 -105.095911092064597
@@ 4 3 -105.063612633986324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9608 %
Double Excitation Contribution (+/-): 0.1311 % / 4.9081 %
||T1||/||T2|| : 4.3410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.968719 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.116443 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.058838 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.069164 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.060969 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.088563 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.101471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.194896
Printed all double excitations greater than 0.044896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1667 %
Double Excitation Contribution (+/-): 0.2791 % / 95.5542 %
||T1||/||T2|| : 0.2085
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 | 28 | | -0.115508 |
| 2 3 | 2 1 | 29 | | 0.083274 |
| 3 2 | 1 1 | 13 | | 0.115508 |
| 3 2 | 2 1 | 14 | | -0.083274 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | 0.410446 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | -0.450521 |
| 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | 0.218588 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.450521 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | 0.427096 |
| 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | 0.218588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.040825
Printed all double excitations greater than 0.195789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5109 %
Double Excitation Contribution (+/-): 0.6244 % / 64.8647 %
||T1||/||T2|| : 0.7259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.502745 |
| 4 1 | 2 2 | 8 | | -0.300456 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.527705 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | 0.226105 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.320221 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.313471 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | 0.243132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.117492
Printed all double excitations greater than 0.161851
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= 0.617397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295590 8.043424
2 0.588675 16.018652
3 0.619506 16.857612
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= 0.619506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295593 8.043496
2 0.588539 16.014950
3 0.619431 16.855563
Converged root to diff. 0.000075 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.061579020159741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0209 %
Double Excitation Contribution (+/-): 0.1293 % / 4.8497 %
||T1||/||T2|| : 4.3685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.969025 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.115724 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.058444 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.068883 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.060732 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.087902 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.100676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.194957
Printed all double excitations greater than 0.044628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5658 %
Double Excitation Contribution (+/-): 0.2910 % / 95.1432 %
||T1||/||T2|| : 0.2187
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 | 28 | | -0.120868 |
| 2 3 | 2 1 | 29 | | 0.087227 |
| 3 2 | 1 1 | 13 | | 0.120868 |
| 3 2 | 2 1 | 14 | | -0.087227 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | 0.405096 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | -0.448485 |
| 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | 0.219186 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.448485 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | 0.428819 |
| 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | 0.219186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.042736
Printed all double excitations greater than 0.195381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7119 %
Double Excitation Contribution (+/-): 0.6315 % / 64.6566 %
||T1||/||T2|| : 0.7292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.500639 |
| 4 1 | 2 2 | 8 | | -0.307201 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.526366 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | 0.226438 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.320819 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.312017 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | 0.243681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.117834
Printed all double excitations greater than 0.161602
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= 0.588539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295618 8.044185
2 0.590501 16.068338
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= 0.590501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295627 8.044409
2 0.590379 16.065038
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= 0.590379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295626 8.044396
2 0.590387 16.065235
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.090623062751604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0516 %
Double Excitation Contribution (+/-): 0.1286 % / 4.8198 %
||T1||/||T2|| : 4.3828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.969181 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.115357 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.058232 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.068741 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.060616 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.087552 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.100267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.194989
Printed all double excitations greater than 0.044490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7956 %
Double Excitation Contribution (+/-): 0.2975 % / 94.9069 %
||T1||/||T2|| : 0.2244
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 | 28 | | -0.123868 |
| 2 3 | 2 1 | 29 | | 0.089400 |
| 3 2 | 1 1 | 13 | | 0.123868 |
| 3 2 | 2 1 | 14 | | -0.089400 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | 0.402316 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | -0.447359 |
| 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | 0.219456 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.447359 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | 0.429622 |
| 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | 0.219456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.043798
Printed all double excitations greater than 0.195146
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295965 8.053605
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295966 8.053631
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.385044076608992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3139 %
Double Excitation Contribution (+/-): 0.1216 % / 4.5645 %
||T1||/||T2|| : 4.5100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.970514 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.112135 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.056408 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.067463 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.059500 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.084633 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.096779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.195258
Printed all double excitations greater than 0.043295
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.3919795374
Total MP2 energy: -105.6701827220
Total CC2 energy: -105.6738600690
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1593064 | 4.33495 | 34963.721 | 92.12 |
| ^1A1 | 2 | 0.1626103 | 4.42485 | 35688.830 | 92.47 |
| ^1A1 | 3 | 0.2233823 | 6.07854 | 49026.743 | 92.97 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0726540 | 1.97702 | 15945.707 | 99.47 |
| ^3A1 | 2 | 0.1578593 | 4.29557 | 34646.114 | 97.85 |
| ^3A1 | 3 | 0.2096962 | 5.70612 | 46023.003 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1597909 | 4.34813 | 35070.049 | 90.12 |
| ^1B1 | 2 | 0.2485903 | 6.76449 | 54559.269 | 90.22 |
| ^1B1 | 3 | 0.2997744 | 8.15728 | 65792.873 | 91.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1585235 | 4.31364 | 34791.884 | 97.66 |
| ^3B1 | 2 | 0.2434230 | 6.62388 | 53425.182 | 97.52 |
| ^3B1 | 3 | 0.2993880 | 8.14676 | 65708.073 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1597909 | 4.34813 | 35070.049 | 90.12 |
| ^1B2 | 2 | 0.2485903 | 6.76449 | 54559.269 | 90.22 |
| ^1B2 | 3 | 0.2997744 | 8.15728 | 65792.873 | 91.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1585235 | 4.31364 | 34791.884 | 97.66 |
| ^3B2 | 2 | 0.2434230 | 6.62388 | 53425.182 | 97.52 |
| ^3B2 | 3 | 0.2993880 | 8.14676 | 65708.073 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2969044 | 8.07918 | 65162.973 | 91.30 |
| ^1A2 | 2 | 0.6162370 | 16.76866 | 135248.394 | 88.42 |
| ^1A2 | 3 | 0.6176093 | 16.80600 | 135549.562 | 88.51 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2995036 | 8.14991 | 65733.438 | 97.81 |
| ^3A2 | 2 | 0.6153468 | 16.74444 | 135053.016 | 95.01 |
| ^3A2 | 3 | 0.6180034 | 16.81673 | 135636.071 | 94.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.5145536333
2 ^1A1 -105.5112497925
3 ^1A1 -105.4504777873
1 ^3A1 -105.6012060796
2 ^3A1 -105.5160007571
3 ^3A1 -105.4641638348
1 ^1B1 -105.5140691657
2 ^1B1 -105.4252697451
3 ^1B1 -105.3740856809
1 ^3B1 -105.5153365810
2 ^3B1 -105.4304370261
3 ^3B1 -105.3744720574
1 ^1B2 -105.5140691657
2 ^1B2 -105.4252697451
3 ^1B2 -105.3740856809
1 ^3B2 -105.5153365810
2 ^3B2 -105.4304370261
3 ^3B2 -105.3744720574
1 ^1A2 -105.3769557134
2 ^1A2 -105.0576230363
3 ^1A2 -105.0562508139
1 ^3A2 -105.3743564851
2 ^3A2 -105.0585132469
3 ^3A2 -105.0558566503
Total SCF energy: -105.3919795374
Total RSTAR energy: -105.6738600690
Total CCSD energy: -105.6711240537
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1577067 | 4.29142 | 34612.610 | 85.96 |
| ^1A1 | 2 | 0.1699378 | 4.62424 | 37297.035 | 89.97 |
| ^1A1 | 3 | 0.2286964 | 6.22315 | 50193.057 | 90.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0701089 | 1.90776 | 15387.133 | 99.48 |
| ^3A1 | 2 | 0.1608837 | 4.37787 | 35309.901 | 97.28 |
| ^3A1 | 3 | 0.2147847 | 5.84459 | 47139.796 | 96.70 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1652614 | 4.49699 | 36270.684 | 87.78 |
| ^1B1 | 2 | 0.2534480 | 6.89667 | 55625.399 | 87.55 |
| ^1B1 | 3 | 0.3027500 | 8.23825 | 66445.941 | 88.59 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1609071 | 4.37851 | 35315.035 | 96.98 |
| ^3B1 | 2 | 0.2481776 | 6.75326 | 54468.690 | 96.91 |
| ^3B1 | 3 | 0.2993176 | 8.14485 | 65692.613 | 97.05 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1652614 | 4.49699 | 36270.684 | 87.78 |
| ^1B2 | 2 | 0.2534480 | 6.89667 | 55625.399 | 87.55 |
| ^1B2 | 3 | 0.3027500 | 8.23825 | 66445.941 | 88.59 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1609071 | 4.37851 | 35315.035 | 96.98 |
| ^3B2 | 2 | 0.2481776 | 6.75326 | 54468.690 | 96.91 |
| ^3B2 | 3 | 0.2993176 | 8.14485 | 65692.613 | 97.05 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2998406 | 8.15908 | 65807.405 | 88.33 |
| ^1A2 | 2 | 0.6678848 | 18.17407 | 146583.760 | 82.82 |
| ^1A2 | 3 | 0.6721292 | 18.28957 | 147515.310 | 91.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2995135 | 8.15018 | 65735.625 | 96.87 |
| ^3A2 | 2 | 0.6676148 | 18.16672 | 146524.510 | 97.09 |
| ^3A2 | 3 | 0.6712637 | 18.26601 | 147325.346 | 95.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.5134173967
2 ^1A1 -105.5011862589
3 ^1A1 -105.4424276583
1 ^3A1 -105.6010151157
2 ^3A1 -105.5102403062
3 ^3A1 -105.4563393358
1 ^1B1 -105.5058626542
2 ^1B1 -105.4176760849
3 ^1B1 -105.3683740660
1 ^3B1 -105.5102169133
2 ^3B1 -105.4229464381
3 ^3B1 -105.3718064834
1 ^1B2 -105.5058626542
2 ^1B2 -105.4176760849
3 ^1B2 -105.3683740660
1 ^3B2 -105.5102169133
2 ^3B2 -105.4229464381
3 ^3B2 -105.3718064834
1 ^1A2 -105.3712834509
2 ^1A2 -105.0032392952
3 ^1A2 -104.9989948401
1 ^3A2 -105.3716105050
2 ^3A2 -105.0035092569
3 ^3A2 -104.9998603807
Total SCF energy: -105.3919795374
Total RSTAR energy: -105.6711240537
Total CC3 energy: -105.6810095966
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1478333 | 4.02275 | 32445.656 | 81.18 |
| ^1A1 | 2 | 0.1648804 | 4.48662 | 36187.064 | 85.76 |
| ^1A1 | 3 | 0.2236601 | 6.08610 | 49087.716 | 86.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0723278 | 1.96814 | 15874.113 | 99.38 |
| ^3A1 | 2 | 0.1581775 | 4.30423 | 34715.951 | 95.92 |
| ^3A1 | 3 | 0.2111041 | 5.74444 | 46331.999 | 95.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1607484 | 4.37419 | 35280.194 | 82.89 |
| ^1B1 | 2 | 0.2489571 | 6.77447 | 54639.765 | 82.52 |
| ^1B1 | 3 | 0.2981625 | 8.11341 | 65439.101 | 83.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1577262 | 4.29195 | 34616.899 | 95.48 |
| ^3B1 | 2 | 0.2448607 | 6.66300 | 53740.722 | 95.40 |
| ^3B1 | 3 | 0.2957786 | 8.04855 | 64915.909 | 95.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1607484 | 4.37419 | 35280.194 | 82.89 |
| ^1B2 | 2 | 0.2489571 | 6.77447 | 54639.765 | 82.52 |
| ^1B2 | 3 | 0.2981625 | 8.11341 | 65439.101 | 83.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1577262 | 4.29195 | 34616.899 | 95.48 |
| ^3B2 | 2 | 0.2448607 | 6.66300 | 53740.722 | 95.40 |
| ^3B2 | 3 | 0.2957786 | 8.04855 | 64915.909 | 95.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2955932 | 8.04350 | 64875.203 | 83.55 |
| ^1A2 | 2 | 0.5748725 | 15.64308 | 126169.933 | 3.70 |
| ^1A2 | 3 | 0.6488057 | 17.65490 | 142396.383 | 74.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2959655 | 8.05363 | 64956.923 | 95.31 |
| ^3A2 | 2 | 0.5903865 | 16.06523 | 129574.866 | 4.80 |
| ^3A2 | 3 | 0.6194306 | 16.85556 | 135949.296 | 34.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.5331763103
2 ^1A1 -105.5161291980
3 ^1A1 -105.4573495022
1 ^3A1 -105.6086818133
2 ^3A1 -105.5228320820
3 ^3A1 -105.4699054743
1 ^1B1 -105.5202612041
2 ^1B1 -105.4320525068
3 ^1B1 -105.3828471105
1 ^3B1 -105.5232833998
2 ^3B1 -105.4361488483
3 ^3B1 -105.3852309473
1 ^1B2 -105.5202612041
2 ^1B2 -105.4320525068
3 ^1B2 -105.3828471105
1 ^3B2 -105.5232833998
2 ^3B2 -105.4361488483
3 ^3B2 -105.3852309473
1 ^1A2 -105.3854164214
2 ^1A2 -105.1061370799
3 ^1A2 -105.0322039327
1 ^3A2 -105.3850440766
2 ^3A2 -105.0906230628
3 ^3A2 -105.0615790202
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 7142.594 917.791
Date and time (Linux) : Wed Oct 9 17:17:31 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 59 minutes 4 seconds
Total wall time used in DALTON: 15 minutes 18 seconds
Date and time (Linux) : Wed Oct 9 17:17:31 2019
Host name : nazare086.cluster
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