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BSE-PES/Data/diatomics/LIF/TZ-FC/lif_lif-12.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:00:45 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 1.200
*******************************************************************
*********** 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 0.32363627 Isotope 1
3 : 0.00000000 0.00000000 -0.87636373 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 -0.8763637289
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3236362711
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 : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.066131 0.000000 1.000000 0.000000
IC 2.066131 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 244601.66 MHz ( 8.159033 cm-1)
@ Nuclear repulsion energy : 22.500000000000 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 0.28363525 0.72092886 2.40475982
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 1.13 seconds
Total CPU time used in HERMIT: 1.17 seconds
Total wall time used in HERMIT: 0.24 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
-26.394731 -3.158043 -1.247899 -0.404883 -0.177688
-0.105956
Huckel EWMO eigenvalues for symmetry : 2
-0.747648 -0.112352
Huckel EWMO eigenvalues for symmetry : 3
-0.747648 -0.112352
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:00:45 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 0.37 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -103.764867944 4.93D+00 -1.04D+02 4 1 1 0
Virial theorem: -V/T = 1.897609
@ MULPOP Li 0.60; F -0.60;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -104.653538034 1.12D+00 -8.89D-01 4 1 1 0
Virial theorem: -V/T = 1.938246
@ MULPOP Li 0.14; F -0.14;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -104.789633929 4.38D-01 -1.36D-01 4 1 1 0
Virial theorem: -V/T = 1.937007
@ MULPOP Li -0.06; F 0.06;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -104.868870682 4.00D-01 -7.92D-02 4 1 1 0
Virial theorem: -V/T = 1.946920
@ MULPOP Li -0.26; F 0.26;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -104.924899912 3.70D-01 -5.60D-02 4 1 1 0
Virial theorem: -V/T = 1.949840
@ MULPOP Li -0.34; F 0.34;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -104.989385748 3.20D-01 -6.45D-02 4 1 1 0
Virial theorem: -V/T = 1.956758
@ MULPOP Li -0.49; F 0.49;
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 7 -105.008147642 1.68D-01 -1.88D-02 4 1 1 0
Virial theorem: -V/T = 1.957315
@ MULPOP Li -0.56; F 0.56;
7 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 8 -105.015392163 4.05D-02 -7.24D-03 4 1 1 0
Virial theorem: -V/T = 1.957981
@ MULPOP Li -0.60; F 0.60;
-----------------------------------------------------------------------------
@ 9 -105.015532229 2.00D-02 -1.40D-04 4 1 1 0
Virial theorem: -V/T = 1.958404
@ MULPOP Li -0.61; F 0.61;
-----------------------------------------------------------------------------
@ 10 -105.015567874 7.32D-03 -3.56D-05 4 1 1 0
Virial theorem: -V/T = 1.958606
@ MULPOP Li -0.61; F 0.61;
-----------------------------------------------------------------------------
@ 11 -105.015573994 1.20D-03 -6.12D-06 4 1 1 0
Virial theorem: -V/T = 1.958555
@ MULPOP Li -0.61; F 0.61;
-----------------------------------------------------------------------------
@ 12 -105.015574273 1.99D-04 -2.79D-07 4 1 1 0
Virial theorem: -V/T = 1.958556
@ MULPOP Li -0.61; F 0.61;
-----------------------------------------------------------------------------
@ 13 -105.015574279 3.62D-05 -5.93D-09 4 1 1 0
Virial theorem: -V/T = 1.958553
@ MULPOP Li -0.61; F 0.61;
-----------------------------------------------------------------------------
@ 14 -105.015574279 5.25D-06 -2.02D-10 4 1 1 0
Virial theorem: -V/T = 1.958553
@ MULPOP Li -0.61; F 0.61;
-----------------------------------------------------------------------------
@ 15 -105.015574279 1.83D-06 -4.62D-12 4 1 1 0
Virial theorem: -V/T = 1.958553
@ MULPOP Li -0.61; F 0.61;
-----------------------------------------------------------------------------
@ 16 -105.015574279 4.21D-07 -2.27D-13 4 1 1 0
@ *** DIIS converged in 16 iterations !
@ Converged SCF energy, gradient: -105.015574279494 4.21D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.69862602 -3.52945949 -1.56983865 -0.26051373 0.03442958
0.05856765 0.14503027 0.17727809 0.23270842 0.26200806
0.38700548 0.53688006 0.67444077 0.75640566 0.76649083
0.78110879 0.91187637 1.48561147 1.53198288 2.12648120
2.29731600 2.98132490 3.73864560 5.16879594
2 B1 -1.11236669 0.03974506 0.15131359 0.23311657 0.45582971
0.69061936 0.76098119 0.79585640 1.13123196 1.65316511
2.94480763 4.31949641 6.94758908 7.03774997 8.86229449
9.35119513
3 B2 -1.11236669 0.03974506 0.15131359 0.23311657 0.45582971
0.69061936 0.76098119 0.79585640 1.13123196 1.65316511
2.94480763 4.31949641 6.94758908 7.03774997 8.86229449
9.35119513
4 A2 0.23270842 0.67444077 0.78110879 2.29731600 6.87802461
8.68284627
E(LUMO) : 0.03442958 au (symmetry 1)
- E(HOMO) : -0.26051373 au (symmetry 1)
------------------------------------------
gap : 0.29494331 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.622 0.106
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -105.015574279494
@ Nuclear repulsion: 22.500000000000
@ Electronic energy: -127.515574279494
@ Final gradient norm: 0.000000421291
Date and time (Linux) : Wed Oct 9 17:00:45 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 -0.0016 -1.3841 0.1749 0.2936 -0.0619 -0.1479 0.0359
2 Li :s -0.0025 -2.8822 -1.0970 2.8161 -0.3726 -0.2001 1.4865
3 Li :s -0.0048 1.1861 0.5296 -1.7013 0.5266 1.6825 -1.6943
4 Li :s 0.0006 1.4961 0.5783 -1.6085 1.4396 2.5401 -1.1131
5 Li :pz -0.0083 -0.4876 -0.2359 3.3296 1.3939 2.9400 1.4036
6 Li :pz 0.0047 0.2628 0.1160 -1.7725 -1.0311 -1.2007 -2.6402
7 Li :pz 0.0031 0.1851 0.0921 -1.2780 0.5134 -1.7618 0.5352
8 Li :dxx 0.0006 0.0698 0.0157 -0.0795 -0.0796 -0.2712 0.1138
9 Li :dyy 0.0006 0.0698 0.0157 -0.0795 -0.0796 -0.2712 0.1138
10 Li :dzz -0.0000 0.0236 0.0040 0.0839 -0.0697 -0.2645 0.3493
11 Li :dxx 0.0008 0.0460 0.0073 -0.0303 -0.2220 -0.4839 0.2580
12 Li :dyy 0.0008 0.0460 0.0073 -0.0303 -0.2220 -0.4839 0.2580
13 Li :dzz 0.0007 0.0546 0.0106 -0.1039 -0.2006 -0.6193 -0.0747
14 Li :fxxz -0.0000 0.0080 0.0047 -0.0422 0.0027 -0.0535 0.0699
15 Li :fyyz -0.0000 0.0080 0.0047 -0.0422 0.0027 -0.0535 0.0699
16 Li :fzzz -0.0001 0.0004 0.0030 -0.0275 -0.0048 -0.0987 0.1084
17 F :s -0.9936 0.0116 -0.0241 0.0433 -0.0036 0.0048 0.0058
18 F :s 0.0191 -0.4378 -0.9691 0.4693 -0.0248 0.1128 0.1668
19 F :s -0.0087 0.0144 -0.0107 0.0279 0.0363 0.0379 0.0275
20 F :s 0.0044 0.2439 0.0377 -0.6329 -0.6449 -1.2813 0.0973
21 F :pz 0.0078 0.3773 -0.4006 -0.6148 -0.1236 -0.2840 -0.1970
22 F :pz -0.0048 -0.1345 0.0703 0.0577 0.0350 0.0753 0.0168
23 F :pz -0.0021 -0.0625 0.1036 -0.1239 0.1559 0.4947 -0.5647
26 F :dzz -0.0017 -0.0209 0.0073 0.0056 0.0044 0.0026 -0.0034
27 F :dxx -0.0031 0.0179 -0.0150 0.0213 0.0296 0.0376 0.0253
28 F :dyy -0.0031 0.0179 -0.0150 0.0213 0.0296 0.0376 0.0253
29 F :dzz -0.0027 -0.0170 -0.0070 0.0308 0.0173 -0.0040 0.0079
32 F :fzzz -0.0000 0.0171 -0.0025 -0.0122 -0.0001 -0.0010 -0.0006
Orbital 8 9 10 11 12 13 14
1 Li :s 0.5079 -0.0000 0.8055 0.4118 -0.6589 0.0000 1.5266
2 Li :s 4.1020 -0.0000 5.4195 0.4234 -4.4336 0.0000 9.9712
3 Li :s -4.3294 0.0000 -8.5923 -8.2878 4.0568 -0.0000 -26.3065
4 Li :s -4.2840 0.0000 -4.6119 -2.1481 3.2185 -0.0000 -7.1018
5 Li :pz -1.0431 0.0000 -3.1384 -3.3715 4.6484 -0.0000 -11.9872
6 Li :pz 1.4960 -0.0000 1.0336 0.6643 -4.5615 0.0000 5.9105
7 Li :pz -0.0488 -0.0000 1.4226 1.6559 -1.1436 0.0000 4.6660
8 Li :dxx 0.2317 -0.1153 0.6677 0.5798 0.1334 0.6078 2.3598
9 Li :dyy 0.2317 0.1153 0.6677 0.5798 0.1334 -0.6078 2.3598
10 Li :dzz 0.3840 0.0000 0.5650 1.2877 0.1505 -0.0000 2.7072
11 Li :dxx 0.8799 0.5771 0.7692 1.5652 -0.5504 -0.4001 2.3164
12 Li :dyy 0.8799 -0.5771 0.7692 1.5652 -0.5504 0.4001 2.3164
13 Li :dzz 0.5469 0.0000 1.6780 1.0971 -0.3654 -0.0000 2.7255
14 Li :fxxz -0.0190 0.0194 0.0938 0.1017 0.3452 0.2672 -0.0055
15 Li :fyyz -0.0190 -0.0194 0.0938 0.1017 0.3452 -0.2672 -0.0055
16 Li :fzzz 0.0061 0.0000 0.1913 0.3609 0.3289 -0.0000 0.7735
17 F :s 0.0200 -0.0000 0.0485 -0.0033 -0.0675 -0.0000 0.0234
18 F :s 0.0618 -0.0000 0.2360 -0.0396 -0.5381 -0.0000 0.0798
19 F :s -0.1028 0.0000 -0.0013 -0.1279 0.2577 0.0000 -0.2102
20 F :s 1.4444 -0.0000 2.0855 2.9801 -2.5412 0.0000 8.0954
21 F :pz -0.3933 0.0000 -0.3370 0.3500 -0.0235 -0.0000 0.1553
22 F :pz -0.0738 0.0000 -0.1437 -0.0297 0.0960 -0.0000 -0.2642
23 F :pz -0.8210 -0.0000 -1.3336 -1.8332 -0.0520 0.0000 -5.3840
24 F :dxx -0.0084 -0.0000 -0.0031 -0.0143 0.0272 0.0107 -0.0137
25 F :dyy -0.0084 0.0000 -0.0031 -0.0143 0.0272 -0.0107 -0.0137
26 F :dzz -0.0106 -0.0000 0.0035 -0.0026 0.0197 0.0000 -0.0199
27 F :dxx -0.0799 0.0140 -0.0125 -0.1316 0.2111 0.0129 -0.1966
28 F :dyy -0.0799 -0.0140 -0.0125 -0.1316 0.2111 -0.0129 -0.1966
29 F :dzz -0.0322 -0.0000 0.0848 -0.0092 0.1340 0.0000 0.0294
32 F :fzzz -0.0093 0.0000 -0.0142 -0.0081 0.0155 -0.0000 -0.0247
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.9912 -0.1631 -0.4897 -1.9125 -2.9582 -2.3146 0.0000
2 Li :px 0.5123 0.4801 2.2838 0.9785 3.5653 2.2415 -0.0000
3 Li :px 0.3813 -1.1544 -0.9478 0.7412 0.4720 0.5857 -0.0000
4 Li :dxz -0.1001 0.0211 -0.0766 -0.4567 0.2703 -1.4620 0.0000
5 Li :dxz 0.0254 -0.0551 0.1361 1.2074 -0.2812 0.6773 -0.0000
6 Li :fxxx 0.0192 -0.0213 -0.0673 0.0162 -0.2573 -0.0683 0.2041
7 Li :fxyy 0.0192 -0.0213 -0.0673 0.0162 -0.2573 -0.0683 -0.6123
8 Li :fxzz -0.0051 -0.0195 -0.0834 0.0057 -0.1561 -0.7189 0.0000
9 F :px -1.0144 0.0683 -0.1696 -0.0534 0.3571 0.1215 -0.0000
10 F :px -0.0519 -0.0112 -0.0528 0.0686 -0.0832 0.1474 0.0000
11 F :px 0.2856 -0.0020 0.0693 0.3268 -0.0454 0.9924 -0.0000
12 F :dxz 0.0188 -0.0015 0.0021 0.0069 -0.0024 -0.0172 -0.0000
13 F :dxz 0.0445 -0.0022 0.0085 -0.0128 0.0159 -0.1070 0.0000
14 F :fxxx 0.0051 0.0009 0.0032 -0.0053 0.0074 -0.0134 0.0004
15 F :fxyy 0.0051 0.0009 0.0032 -0.0053 0.0074 -0.0134 -0.0012
16 F :fxzz -0.0119 0.0022 0.0028 -0.0022 0.0148 0.0066 -0.0000
Orbital 8 9 10 11
1 Li :px 0.4432 9.2028 20.2734 25.8452
2 Li :px 0.0633 -3.8488 -11.6102 -13.5772
3 Li :px -0.2558 -3.7997 -7.5130 -9.9121
4 Li :dxz -1.0289 1.1320 3.2697 2.8239
5 Li :dxz 0.5646 -0.4820 -0.5045 -0.4973
6 Li :fxxx -0.1906 -0.4347 -0.0998 -0.3991
7 Li :fxyy -0.1906 -0.4347 -0.0998 -0.3991
8 Li :fxzz 0.3696 -0.1786 0.7454 0.1027
9 F :px 0.0638 -0.3868 0.1132 0.6396
10 F :px -0.0322 -0.8596 0.7227 -0.7448
11 F :px 0.1524 -0.3205 -6.2529 -5.6576
12 F :dxz 0.0017 -0.0156 -0.0428 -0.0017
13 F :dxz -0.0409 0.0174 -0.1757 1.4958
14 F :fxxx 0.0007 0.0542 -0.0397 0.0576
15 F :fxyy 0.0007 0.0542 -0.0397 0.0576
16 F :fxzz 0.0067 0.0408 -0.0593 0.0032
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.9912 -0.1631 -0.4897 -1.9125 -2.9582 -2.3146 0.0000
2 Li :py 0.5123 0.4801 2.2838 0.9785 3.5653 2.2415 -0.0000
3 Li :py 0.3813 -1.1544 -0.9478 0.7412 0.4720 0.5857 -0.0000
4 Li :dyz -0.1001 0.0211 -0.0766 -0.4567 0.2703 -1.4620 0.0000
5 Li :dyz 0.0254 -0.0551 0.1361 1.2074 -0.2812 0.6773 0.0000
6 Li :fxxy 0.0192 -0.0213 -0.0673 0.0162 -0.2573 -0.0683 -0.6123
7 Li :fyyy 0.0192 -0.0213 -0.0673 0.0162 -0.2573 -0.0683 0.2041
8 Li :fyzz -0.0051 -0.0195 -0.0834 0.0057 -0.1561 -0.7189 0.0000
9 F :py -1.0144 0.0683 -0.1696 -0.0534 0.3571 0.1215 -0.0000
10 F :py -0.0519 -0.0112 -0.0528 0.0686 -0.0832 0.1474 0.0000
11 F :py 0.2856 -0.0020 0.0693 0.3268 -0.0454 0.9924 -0.0000
12 F :dyz 0.0188 -0.0015 0.0021 0.0069 -0.0024 -0.0172 0.0000
13 F :dyz 0.0445 -0.0022 0.0085 -0.0128 0.0159 -0.1070 -0.0000
14 F :fxxy 0.0051 0.0009 0.0032 -0.0053 0.0074 -0.0134 -0.0012
15 F :fyyy 0.0051 0.0009 0.0032 -0.0053 0.0074 -0.0134 0.0004
16 F :fyzz -0.0119 0.0022 0.0028 -0.0022 0.0148 0.0066 -0.0000
Orbital 8 9 10 11
1 Li :py 0.4432 9.2028 20.2734 25.8452
2 Li :py 0.0633 -3.8488 -11.6102 -13.5772
3 Li :py -0.2558 -3.7997 -7.5130 -9.9121
4 Li :dyz -1.0289 1.1320 3.2697 2.8239
5 Li :dyz 0.5646 -0.4820 -0.5045 -0.4973
6 Li :fxxy -0.1906 -0.4347 -0.0998 -0.3991
7 Li :fyyy -0.1906 -0.4347 -0.0998 -0.3991
8 Li :fyzz 0.3696 -0.1786 0.7454 0.1027
9 F :py 0.0638 -0.3868 0.1132 0.6396
10 F :py -0.0322 -0.8596 0.7227 -0.7448
11 F :py 0.1524 -0.3205 -6.2529 -5.6576
12 F :dyz 0.0017 -0.0156 -0.0428 -0.0017
13 F :dyz -0.0409 0.0174 -0.1757 1.4958
14 F :fxxy 0.0007 0.0542 -0.0397 0.0576
15 F :fyyy 0.0007 0.0542 -0.0397 0.0576
16 F :fyzz 0.0067 0.0408 -0.0593 0.0032
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2307 -1.2157 -0.7675 -0.6201 -0.0496 -0.2322
2 Li :dxy 1.1542 0.8002 0.4510 0.2936 0.0356 0.1068
3 Li :fxyz 0.0389 -0.5343 0.8470 -0.2893 0.0423 -0.1121
4 F :dxy -0.0001 -0.0214 0.0040 0.0107 0.0530 -1.1787
5 F :dxy 0.0281 -0.0258 -0.0318 1.1099 -0.0527 0.7015
6 F :fxyz -0.0017 0.0049 0.0042 -0.0265 -0.9999 -0.0488
Total CPU time used in SIRIUS : 0.70 seconds
Total wall time used in SIRIUS : 0.12 seconds
Date and time (Linux) : Wed Oct 9 17:00:45 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 -26.6986
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.5295
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 : -105.2707569520976136
Iter. 1: Coupled cluster CC2 energy : -105.2706034620366609
Iter. 2: Coupled cluster CC2 energy : -105.2758252377793866
Iter. 3: Coupled cluster CC2 energy : -105.2776783323421483
Iter. 4: Coupled cluster CC2 energy : -105.2773999602236614
Iter. 5: Coupled cluster CC2 energy : -105.2773572196766168
Iter. 6: Coupled cluster CC2 energy : -105.2774209621478860
Iter. 7: Coupled cluster CC2 energy : -105.2774138429918196
Iter. 8: Coupled cluster CC2 energy : -105.2774110508731695
Iter. 9: Coupled cluster CC2 energy : -105.2774117757381731
Iter. 10: Coupled cluster CC2 energy : -105.2774119965416446
Iter. 11: Coupled cluster CC2 energy : -105.2774120924368617
Iter. 12: Coupled cluster CC2 energy : -105.2774121033248917
Iter. 13: Coupled cluster CC2 energy : -105.2774121032888388
CC2 energy converged to within 0.10D-07 is -105.277412103289
Final 2-norm of the CC vector function: 1.54341258D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.0155742795
Total MP2 energy: -105.2707569521
Total CC2 energy: -105.2774121033
+--------------------------------------------+
! 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 0.1535246430 4.1776180471
2 0.1734710071 4.7203862244
3 0.2134275428 5.8076588677
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.123887460263504
@@ 1 2 -105.103941096155864
@@ 1 3 -105.063984560502618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8858 %
Double Excitation Contribution : 7.1142 %
||T1||/||T2|| : 3.6134
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 | | 0.912557 |
| 1 1 | 4 2 | 32 | | 0.231633 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.092628 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.142306 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.110249 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.110713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192755
Printed all double excitations greater than 0.053345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0516 %
Double Excitation Contribution : 3.9484 %
||T1||/||T2|| : 4.9322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.786868 |
| 1 1 | 3 2 | 31 | | 0.387179 |
| 1 1 | 4 2 | 32 | | 0.403196 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.096500 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.043086 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.071325 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.042505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196012
Printed all double excitations greater than 0.039741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9537 %
Double Excitation Contribution : 5.0463 %
||T1||/||T2|| : 4.3378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.544269 |
| 1 1 | 3 2 | 31 | | -0.460343 |
| 1 1 | 4 2 | 32 | | -0.609096 |
| 1 1 | 7 2 | 35 | | 0.232472 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.047959 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.122867 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.103539 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | -0.047170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194888
Printed all double excitations greater than 0.044928
--------------------------
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 0.0652025408 1.7742513883
2 0.1385849016 3.7710870039
3 0.2065760545 5.6212203880
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.212209562520584
@@ 1 2 -105.138827201660803
@@ 1 3 -105.070836048773629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6484 %
Double Excitation Contribution (+/-): 0.0727 % / 0.2790 %
||T1||/||T2|| : 16.8346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.589556 |
| 1 1 | 3 2 | 31 | | 0.487159 |
| 1 1 | 4 2 | 32 | | 0.508154 |
| 1 1 | 6 2 | 34 | | 0.224583 |
| 1 1 | 7 2 | 35 | | -0.282669 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.017056 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.012931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199648
Printed all double excitations greater than 0.011859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8506 %
Double Excitation Contribution (+/-): 0.1053 % / 1.0441 %
||T1||/||T2|| : 9.2738
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 | | 0.884436 |
| 1 1 | 3 2 | 31 | | -0.389398 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.057530 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.023111 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.043224 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.041072 |
| 1 1 1 1 | 11 1 2 2 | 39 29 | (-) 770 | 0.022347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3809 %
Double Excitation Contribution (+/-): 0.1001 % / 1.5190 %
||T1||/||T2|| : 7.7949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.765891 |
| 1 1 | 3 2 | 31 | | -0.406962 |
| 1 1 | 4 2 | 32 | | -0.377864 |
| 1 1 | 7 2 | 35 | | 0.236315 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.047771 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.052566 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.065449 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.046089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198374
Printed all double excitations greater than 0.025449
*******************************************************************************
--------------------------
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 0.1551556902 4.2220010975
2 0.2464418108 6.7060227989
3 0.2886911527 7.8556858744
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.122256413122841
@@ 2 2 -105.030970292496349
@@ 2 3 -104.988720950580685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5820 %
Double Excitation Contribution : 7.4180 %
||T1||/||T2|| : 3.5328
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 | | 0.880140 |
| 2 1 | 2 2 | 17 | | -0.384734 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.082770 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.152641 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.110602 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.093751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.192439
Printed all double excitations greater than 0.054472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9203 %
Double Excitation Contribution : 7.0797 %
||T1||/||T2|| : 3.6228
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 | | 0.381584 |
| 2 1 | 2 2 | 17 | | 0.867626 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.083699 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.089948 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.054447 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.060268 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.120719 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.053854 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.114068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.192790
Printed all double excitations greater than 0.053215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3231 %
Double Excitation Contribution : 6.6769 %
||T1||/||T2|| : 3.7386
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 | | 0.956263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | 0.063985 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.128465 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.097994 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.107391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193208
Printed all double excitations greater than 0.051679
*******************************************************************************
--------------------------
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 0.1462723607 3.9802734051
2 0.2335315697 6.3547172692
3 0.2838892560 7.7250196168
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.131139742631746
@@ 2 2 -105.043880533553832
@@ 2 3 -104.993522847335441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6986 %
Double Excitation Contribution (+/-): 0.0965 % / 1.2049 %
||T1||/||T2|| : 8.7088
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 | | 0.846788 |
| 2 1 | 2 2 | 17 | | -0.497355 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.031500 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.058057 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.043186 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.044675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198694
Printed all double excitations greater than 0.022815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3321 %
Double Excitation Contribution (+/-): 0.0973 % / 1.5705 %
||T1||/||T2|| : 7.6784
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 | | 0.496669 |
| 2 1 | 2 2 | 17 | | 0.798203 |
| 2 1 | 3 2 | 18 | | -0.219600 |
| 2 1 | 4 2 | 19 | | -0.221942 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.035672 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.028304 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.052321 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.040015 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.035960 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.029129 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.053612 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.031903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198325
Printed all double excitations greater than 0.025829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7503 %
Double Excitation Contribution (+/-): 0.1003 % / 1.1494 %
||T1||/||T2|| : 8.8892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 17 | | 0.248078 |
| 2 1 | 3 2 | 18 | | 0.952536 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.031162 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.054579 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.043961 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.041683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022358
*******************************************************************************
--------------------------
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 0.1551556902 4.2220010975
2 0.2464418108 6.7060227989
3 0.2886911527 7.8556858744
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.122256413122841
@@ 3 2 -105.030970292496363
@@ 3 3 -104.988720950580657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5820 %
Double Excitation Contribution : 7.4180 %
||T1||/||T2|| : 3.5328
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 | | 0.880140 |
| 3 1 | 2 2 | 17 | | -0.384734 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.082770 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.152641 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.110602 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.093751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.192439
Printed all double excitations greater than 0.054472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9203 %
Double Excitation Contribution : 7.0797 %
||T1||/||T2|| : 3.6228
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 | | 0.381584 |
| 3 1 | 2 2 | 17 | | 0.867626 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.083699 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.089948 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.054447 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.060268 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.120719 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.053854 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.114068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.192790
Printed all double excitations greater than 0.053215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3231 %
Double Excitation Contribution : 6.6769 %
||T1||/||T2|| : 3.7386
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 | | 0.956263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | 0.063985 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.128465 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.097994 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.107391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193208
Printed all double excitations greater than 0.051679
*******************************************************************************
--------------------------
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 0.1462723607 3.9802734051
2 0.2335315697 6.3547172692
3 0.2838892560 7.7250196168
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.131139742631746
@@ 3 2 -105.043880533553818
@@ 3 3 -104.993522847335399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6986 %
Double Excitation Contribution (+/-): 0.0965 % / 1.2049 %
||T1||/||T2|| : 8.7088
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 | | 0.846788 |
| 3 1 | 2 2 | 17 | | -0.497355 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.031500 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.058057 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.043186 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.044675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198694
Printed all double excitations greater than 0.022815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3321 %
Double Excitation Contribution (+/-): 0.0973 % / 1.5705 %
||T1||/||T2|| : 7.6784
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 | | 0.496669 |
| 3 1 | 2 2 | 17 | | 0.798203 |
| 3 1 | 3 2 | 18 | | -0.219600 |
| 3 1 | 4 2 | 19 | | -0.221942 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.035672 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.028304 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.052321 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.040015 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.035960 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.029129 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.053612 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.031903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198325
Printed all double excitations greater than 0.025829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7503 %
Double Excitation Contribution (+/-): 0.1003 % / 1.1494 %
||T1||/||T2|| : 8.8892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 17 | | 0.248078 |
| 3 1 | 3 2 | 18 | | 0.952536 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.031162 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.054579 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.043961 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.041683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022358
*******************************************************************************
--------------------------
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 0.2884786120 7.8499023480
2 0.6007300486 16.3466961584
3 0.6619863004 18.0135635631
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.988933491269691
@@ 4 2 -104.676682054707797
@@ 4 3 -104.615425802844470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4299 %
Double Excitation Contribution : 6.5701 %
||T1||/||T2|| : 3.7710
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 | | 0.962243 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.051880 |
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.053900 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.118207 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.085275 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.069124 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.134852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.193318
Printed all double excitations greater than 0.051265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2337 %
Double Excitation Contribution : 99.7663 %
||T1||/||T2|| : 0.0484
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 | | -0.027220 |
| 4 1 | 2 2 | 8 | | 0.038769 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.998686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.009669
Printed all double excitations greater than 0.199766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5126 %
Double Excitation Contribution : 5.4874 %
||T1||/||T2|| : 4.1501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 8 | | -0.965374 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 16 1 1 | 2 16 | 4728 | -0.075935 |
| 4 1 1 1 | 4 16 1 1 | 4 16 | 4730 | -0.083661 |
| 4 1 1 1 | 6 16 1 1 | 6 16 | 4732 | -0.052438 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | -0.103179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.194435
Printed all double excitations greater than 0.046850
*******************************************************************************
--------------------------
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 0.2893005858 7.8722693921
2 0.6005193742 16.3409634160
3 0.6609958735 17.9866126746
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.988111517497572
@@ 4 2 -104.676892729121221
@@ 4 3 -104.616416229804173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7061 %
Double Excitation Contribution (+/-): 0.1003 % / 1.1936 %
||T1||/||T2|| : 8.7342
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 | | 0.988088 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.047485 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.044859 |
| 4 1 1 1 | 3 14 2 1 | 9 14 | (-) 4651 | -0.023375 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.031479 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.059693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0019 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9981 %
||T1||/||T2|| : 0.0043
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 | | 0.003032 |
| 3 2 | 1 1 | 13 | | -0.003054 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | 0.999990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000869
Printed all double excitations greater than 0.199998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8649 %
Double Excitation Contribution (+/-): 0.0735 % / 1.0615 %
||T1||/||T2|| : 9.3328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 8 | | -0.983742 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 16 1 1 | 1 16 | (-) 4727 | 0.023153 |
| 4 1 1 1 | 2 16 1 1 | 2 16 | (-) 4728 | 0.037063 |
| 4 1 1 1 | 4 16 1 1 | 4 16 | (-) 4730 | 0.034508 |
| 4 1 1 1 | 6 16 1 1 | 6 16 | (-) 4732 | 0.027074 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | 0.042053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021308
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 : -105.2774121032888388
Iter. 1: Coupled cluster CCSD energy : -105.2771724744208939
Iter. 2: Coupled cluster CCSD energy : -105.2823955616744769
Iter. 3: Coupled cluster CCSD energy : -105.2834206066084022
Iter. 4: Coupled cluster CCSD energy : -105.2833852784777520
Iter. 5: Coupled cluster CCSD energy : -105.2834733216667047
Iter. 6: Coupled cluster CCSD energy : -105.2834715027999266
Iter. 7: Coupled cluster CCSD energy : -105.2834750040089915
Iter. 8: Coupled cluster CCSD energy : -105.2834741160183825
Iter. 9: Coupled cluster CCSD energy : -105.2834746238962254
Iter. 10: Coupled cluster CCSD energy : -105.2834745462007078
Iter. 11: Coupled cluster CCSD energy : -105.2834748213641092
Iter. 12: Coupled cluster CCSD energy : -105.2834748861960890
Iter. 13: Coupled cluster CCSD energy : -105.2834748928794113
CCSD energy converged to within 0.10D-07 is -105.283474892879
Final 2-norm of the CC vector function: 4.18182534D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.0155742795
Total RSTAR energy: -105.2774121033
Total CCSD energy: -105.2834748929
+--------------------------------------------+
! 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 0.1513245671 4.1177509359
2 0.1716987202 4.6721598424
3 0.2107571536 5.7349938803
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.132150325774674
@@ 1 2 -105.111776172726593
@@ 1 3 -105.072717739325810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8900 %
Double Excitation Contribution : 12.1100 %
||T1||/||T2|| : 2.6940
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 | | 0.875381 |
| 1 1 | 4 2 | 32 | | 0.269725 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.075923 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.174338 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.174293 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.132292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.187499
Printed all double excitations greater than 0.069599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2926 %
Double Excitation Contribution : 8.7074 %
||T1||/||T2|| : 3.2380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.808789 |
| 1 1 | 3 2 | 31 | | 0.349757 |
| 1 1 | 4 2 | 32 | | 0.328722 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.139255 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.101775 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.140174 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.085107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.191094
Printed all double excitations greater than 0.059017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0476 %
Double Excitation Contribution : 8.9524 %
||T1||/||T2|| : 3.1891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.441537 |
| 1 1 | 3 2 | 31 | | -0.475440 |
| 1 1 | 4 2 | 32 | | -0.633703 |
| 1 1 | 7 2 | 35 | | 0.247982 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.136853 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.068195 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.063677 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.142281 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | -0.087242 |
| 1 1 1 1 | 4 4 2 2 | 32 32 | 528 | -0.061308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.190838
Printed all double excitations greater than 0.059841
--------------------------
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 0.0659594465 1.7948478411
2 0.1366760011 3.7191431776
3 0.2009717613 5.4687198113
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.217515446373596
@@ 1 2 -105.146798891801623
@@ 1 3 -105.082503131609784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5519 %
Double Excitation Contribution (+/-): 0.0691 % / 0.3789 %
||T1||/||T2|| : 14.9057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.587885 |
| 1 1 | 3 2 | 31 | | 0.494566 |
| 1 1 | 4 2 | 32 | | 0.503582 |
| 1 1 | 6 2 | 34 | | 0.226152 |
| 1 1 | 7 2 | 35 | | -0.284284 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.013638 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.018390 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.019438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199551
Printed all double excitations greater than 0.013388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8402 %
Double Excitation Contribution (+/-): 0.0641 % / 2.0957 %
||T1||/||T2|| : 6.7306
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 | | 0.879710 |
| 1 1 | 3 2 | 31 | | -0.376925 |
| 1 1 | 4 2 | 32 | | 0.212184 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.074433 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.049513 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.064767 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.056026 |
| 1 1 1 1 | 11 1 2 2 | 39 29 | (-) 770 | 0.030674 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.029434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5815 %
Double Excitation Contribution (+/-): 0.0412 % / 3.3773 %
||T1||/||T2|| : 5.3153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.752289 |
| 1 1 | 3 2 | 31 | | -0.400122 |
| 1 1 | 4 2 | 32 | | -0.391543 |
| 1 1 | 7 2 | 35 | | 0.239145 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.046310 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.088903 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.110475 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.055141 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | -0.055327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196552
Printed all double excitations greater than 0.036979
*******************************************************************************
--------------------------
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 0.1507016470 4.1008004173
2 0.2414058724 6.5689879453
3 0.2822755520 7.6811084980
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.132773245888473
@@ 2 2 -105.042069020445965
@@ 2 3 -105.001199340898978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7016 %
Double Excitation Contribution : 13.2984 %
||T1||/||T2|| : 2.5534
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 | | 0.839868 |
| 2 1 | 2 2 | 17 | | -0.394699 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.175971 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.105709 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.166600 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.126399 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.085513 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.082990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.186227
Printed all double excitations greater than 0.072934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5724 %
Double Excitation Contribution : 13.4276 %
||T1||/||T2|| : 2.5392
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 | | 0.406502 |
| 2 1 | 2 2 | 17 | | 0.805615 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.115108 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | -0.076986 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.085432 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.161823 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.114688 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.166179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.186089
Printed all double excitations greater than 0.073287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1563 %
Double Excitation Contribution : 12.8437 %
||T1||/||T2|| : 2.6050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 17 | | 0.215950 |
| 2 1 | 3 2 | 18 | | 0.904773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.178145 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.108844 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.164854 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.136397 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | -0.076021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.186715
Printed all double excitations greater than 0.071676
*******************************************************************************
--------------------------
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 0.1423633172 3.8739029204
2 0.2313120415 6.2943208329
3 0.2778461168 7.5605774361
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.141111575727578
@@ 2 2 -105.052162851406663
@@ 2 3 -105.005628776058131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3450 %
Double Excitation Contribution (+/-): 0.0483 % / 2.6066 %
||T1||/||T2|| : 6.0552
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 | | 0.836688 |
| 2 1 | 2 2 | 17 | | -0.499825 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.077763 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.045471 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.072109 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.060075 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | 0.035284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197327
Printed all double excitations greater than 0.032588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0810 %
Double Excitation Contribution (+/-): 0.0426 % / 2.8764 %
||T1||/||T2|| : 5.7670
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 | | 0.491346 |
| 2 1 | 2 2 | 17 | | 0.787842 |
| 2 1 | 3 2 | 18 | | -0.239267 |
| 2 1 | 4 2 | 19 | | -0.222085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.049411 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.058111 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.037408 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.059381 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.044753 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.067955 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.035870 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.055329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0950 %
Double Excitation Contribution (+/-): 0.0545 % / 2.8505 %
||T1||/||T2|| : 5.7813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 17 | | 0.281383 |
| 2 1 | 3 2 | 18 | | 0.937103 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.035498 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.086141 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.049187 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.082146 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.063006 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | 0.035141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034088
*******************************************************************************
--------------------------
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 0.1507016470 4.1008004173
2 0.2414058724 6.5689879453
3 0.2822755520 7.6811084980
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.132773245888473
@@ 3 2 -105.042069020445965
@@ 3 3 -105.001199340898950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7016 %
Double Excitation Contribution : 13.2984 %
||T1||/||T2|| : 2.5534
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 | | 0.839868 |
| 3 1 | 2 2 | 17 | | -0.394699 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.175971 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.105709 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.166600 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.126399 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.085513 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.082990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.186227
Printed all double excitations greater than 0.072934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5724 %
Double Excitation Contribution : 13.4276 %
||T1||/||T2|| : 2.5392
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 | | 0.406502 |
| 3 1 | 2 2 | 17 | | 0.805615 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.115108 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | -0.076986 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.085432 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.161823 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.114688 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.166179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.186089
Printed all double excitations greater than 0.073287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1563 %
Double Excitation Contribution : 12.8437 %
||T1||/||T2|| : 2.6050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 17 | | 0.215950 |
| 3 1 | 3 2 | 18 | | 0.904773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.178145 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.108844 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.164854 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.136397 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | -0.076021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.186715
Printed all double excitations greater than 0.071676
*******************************************************************************
--------------------------
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 0.1423633172 3.8739029204
2 0.2313120415 6.2943208329
3 0.2778461168 7.5605774361
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.141111575727564
@@ 3 2 -105.052162851406678
@@ 3 3 -105.005628776058103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3450 %
Double Excitation Contribution (+/-): 0.0483 % / 2.6066 %
||T1||/||T2|| : 6.0552
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 | | 0.836688 |
| 3 1 | 2 2 | 17 | | -0.499825 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.077763 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.045471 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.072109 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.060075 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | 0.035284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197327
Printed all double excitations greater than 0.032588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0810 %
Double Excitation Contribution (+/-): 0.0426 % / 2.8764 %
||T1||/||T2|| : 5.7670
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 | | 0.491346 |
| 3 1 | 2 2 | 17 | | 0.787842 |
| 3 1 | 3 2 | 18 | | -0.239267 |
| 3 1 | 4 2 | 19 | | -0.222085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.049411 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.058111 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.037408 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.059381 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.044753 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.067955 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.035870 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.055329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0950 %
Double Excitation Contribution (+/-): 0.0545 % / 2.8505 %
||T1||/||T2|| : 5.7813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 17 | | 0.281383 |
| 3 1 | 3 2 | 18 | | 0.937103 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.035498 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.086141 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.049187 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.082146 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.063006 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | 0.035141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034088
*******************************************************************************
--------------------------
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 0.2830763978 7.7029006202
2 0.5151324796 14.0174678216
3 0.6010265662 16.3547648134
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.000398495120706
@@ 4 2 -104.768342413273430
@@ 4 3 -104.682448326672628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7009 %
Double Excitation Contribution : 12.2991 %
||T1||/||T2|| : 2.6703
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 | | 0.932067 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.112061 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.176977 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.131177 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.075665 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.070654 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.183698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.187297
Printed all double excitations greater than 0.070140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7999 %
Double Excitation Contribution : 96.2001 %
||T1||/||T2|| : 0.1987
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 | | -0.157073 |
| 4 1 | 2 2 | 8 | | 0.108866 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.265189 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.320511 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.320512 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.355127 |
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.330039 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.354693 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.265450 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.278245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9061
Printed all single excitations greater than 0.038987
Printed all double excitations greater than 0.196163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2009 %
Double Excitation Contribution : 92.7991 %
||T1||/||T2|| : 0.2786
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 | | 0.222866 |
| 4 1 | 2 2 | 8 | | -0.134407 |
| 4 1 | 3 2 | 9 | | 0.063435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.374824 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.323236 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.323232 |
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.415896 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | -0.256421 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.376546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8954
Printed all single excitations greater than 0.053669
Printed all double excitations greater than 0.192665
*******************************************************************************
--------------------------
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 0.2822296837 7.6798603593
2 0.5379105401 14.6372903766
3 0.5480771178 14.9139370296
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.001245209152785
@@ 4 2 -104.745564352802532
@@ 4 3 -104.735397775062282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9744 %
Double Excitation Contribution (+/-): 0.0483 % / 2.9773 %
||T1||/||T2|| : 5.6614
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 | | 0.979538 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.055619 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.086809 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.068134 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.039021 |
| 4 1 1 1 | 3 14 2 1 | 9 14 | (-) 4651 | -0.034931 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.035474 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.092331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0521 %
Double Excitation Contribution (+/-): 0.1593 % / 99.7886 %
||T1||/||T2|| : 0.0228
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 | | 0.012443 |
| 2 3 | 2 1 | 29 | | -0.009441 |
| 3 2 | 1 1 | 13 | | -0.012443 |
| 3 2 | 2 1 | 14 | | 0.009441 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.395525 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.445728 |
| 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | -0.222600 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.445728 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.438077 |
| 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | -0.222600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.004565
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.2279 %
Double Excitation Contribution (+/-): 0.4721 % / 66.2999 %
||T1||/||T2|| : 0.7054
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 | | 0.495808 |
| 4 1 | 2 2 | 8 | | -0.293528 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.433750 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | 0.419770 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.361905 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | 0.321726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.115287
Printed all double excitations greater than 0.163428
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 : -105.2834748928794113
Iter. 1: Coupled cluster CC3 energy : -105.2918198895497852
Iter. 2: Coupled cluster CC3 energy : -105.2915220680402655
Iter. 3: Coupled cluster CC3 energy : -105.2923919493927514
Iter. 4: Coupled cluster CC3 energy : -105.2924071353800315
Iter. 5: Coupled cluster CC3 energy : -105.2923609589854976
Iter. 6: Coupled cluster CC3 energy : -105.2923498560204081
Iter. 7: Coupled cluster CC3 energy : -105.2923506589115732
Iter. 8: Coupled cluster CC3 energy : -105.2923485736656346
Iter. 9: Coupled cluster CC3 energy : -105.2923486197302623
Iter. 10: Coupled cluster CC3 energy : -105.2923478867662794
Iter. 11: Coupled cluster CC3 energy : -105.2923477388318219
Iter. 12: Coupled cluster CC3 energy : -105.2923477264637029
Iter. 13: Coupled cluster CC3 energy : -105.2923477025166363
Iter. 14: Coupled cluster CC3 energy : -105.2923476967455656
CC3 energy converged to within 0.10D-07 is -105.292347696746
Final 2-norm of the CC vector function: 1.10262512D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.0155742795
Total RSTAR energy: -105.2834748929
Total CC3 energy: -105.2923476967
+--------------------------------------------+
! 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= 0.210757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1434876498 3.9044975684
2 0.1629760520 4.4348039684
3 0.2051133774 5.5814189197
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.148860046934672
@@ 1 2 -105.129371644729048
@@ 1 3 -105.087234319320814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6763 %
Double Excitation Contribution : 16.3237 %
||T1||/||T2|| : 2.2641
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 | | 0.853964 |
| 1 1 | 4 2 | 32 | | 0.259608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.089216 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.206271 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.210550 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.147288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.182950
Printed all double excitations greater than 0.080805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8761 %
Double Excitation Contribution : 12.1239 %
||T1||/||T2|| : 2.6922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.804663 |
| 1 1 | 3 2 | 31 | | 0.340350 |
| 1 1 | 4 2 | 32 | | 0.296402 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.170301 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.134737 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.178736 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.103469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.187484
Printed all double excitations greater than 0.069639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0655 %
Double Excitation Contribution : 10.9345 %
||T1||/||T2|| : 2.8540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.375448 |
| 1 1 | 3 2 | 31 | | -0.492961 |
| 1 1 | 4 2 | 32 | | -0.645244 |
| 1 1 | 7 2 | 35 | | 0.249314 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.149677 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.071360 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.066978 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.153913 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | -0.097633 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | -0.068094 |
| 1 1 1 1 | 4 4 2 2 | 32 32 | 528 | -0.074871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.188749
Printed all double excitations greater than 0.066135
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= 0.205113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143498 3.904790
2 0.162995 4.435332
3 0.205122 5.581653
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.087225717355963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6764 %
Double Excitation Contribution : 16.3236 %
||T1||/||T2|| : 2.2641
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 | | 0.853966 |
| 1 1 | 4 2 | 32 | | 0.259606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.089215 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.206272 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.210549 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.147286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.182950
Printed all double excitations greater than 0.080805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8779 %
Double Excitation Contribution : 12.1221 %
||T1||/||T2|| : 2.6925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.804692 |
| 1 1 | 3 2 | 31 | | 0.340337 |
| 1 1 | 4 2 | 32 | | 0.296400 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.170276 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.134737 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.178719 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.103464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.187486
Printed all double excitations greater than 0.069634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0663 %
Double Excitation Contribution : 10.9337 %
||T1||/||T2|| : 2.8541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.375415 |
| 1 1 | 3 2 | 31 | | -0.492972 |
| 1 1 | 4 2 | 32 | | -0.645257 |
| 1 1 | 7 2 | 35 | | 0.249318 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.149663 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.071355 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.066965 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.153907 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | -0.097631 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | -0.068097 |
| 1 1 1 1 | 4 4 2 2 | 32 32 | 528 | -0.074872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.188750
Printed all double excitations greater than 0.066132
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= 0.162995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143600 3.907546
2 0.163136 4.439165
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= 0.163136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143599 3.907539
2 0.163136 4.439155
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 -105.129211763373846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7220 %
Double Excitation Contribution : 16.2780 %
||T1||/||T2|| : 2.2679
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 | | 0.854254 |
| 1 1 | 4 2 | 32 | | 0.259533 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.088985 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.205918 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.210161 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.147144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.182999
Printed all double excitations greater than 0.080692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9055 %
Double Excitation Contribution : 12.0945 %
||T1||/||T2|| : 2.6960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.805044 |
| 1 1 | 3 2 | 31 | | 0.340056 |
| 1 1 | 4 2 | 32 | | 0.296453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.170091 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.134503 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.178419 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.103346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.187516
Printed all double excitations greater than 0.069554
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143646 3.908796
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.148702067701521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7395 %
Double Excitation Contribution : 16.2605 %
||T1||/||T2|| : 2.2693
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 | | 0.854355 |
| 1 1 | 4 2 | 32 | | 0.259530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.088890 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.205782 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.210042 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.147078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.183019
Printed all double excitations greater than 0.080649
--------------------------
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= 0.200972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0670021288 1.8232206707
2 0.1321547233 3.5961129496
3 0.1941405273 5.2828324788
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.225345567907581
@@ 1 2 -105.160192973491888
@@ 1 3 -105.098207169456614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4555 %
Double Excitation Contribution (+/-): 0.0769 % / 0.4676 %
||T1||/||T2|| : 13.5145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.587341 |
| 1 1 | 3 2 | 31 | | 0.501012 |
| 1 1 | 4 2 | 32 | | 0.500027 |
| 1 1 | 6 2 | 34 | | 0.222562 |
| 1 1 | 7 2 | 35 | | -0.285776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.016111 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.016456 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.015769 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.020060 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.023450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.014759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8740 %
Double Excitation Contribution (+/-): 0.0713 % / 3.0547 %
||T1||/||T2|| : 5.5668
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 | | 0.881296 |
| 1 1 | 3 2 | 31 | | -0.359069 |
| 1 1 | 4 2 | 32 | | 0.217256 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.091841 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.061791 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.080923 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.064806 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.037449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2165 %
Double Excitation Contribution (+/-): 0.0450 % / 4.7385 %
||T1||/||T2|| : 4.4615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.744247 |
| 1 1 | 3 2 | 31 | | -0.404708 |
| 1 1 | 4 2 | 32 | | -0.390733 |
| 1 1 | 7 2 | 35 | | 0.238919 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.053669 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.106909 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.134620 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.061485 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | -0.068566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195158
Printed all double excitations greater than 0.043742
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= 0.194141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067006 1.823315
2 0.132157 3.596177
3 0.194143 5.282907
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.098204431009648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4554 %
Double Excitation Contribution (+/-): 0.0769 % / 0.4676 %
||T1||/||T2|| : 13.5144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.587350 |
| 1 1 | 3 2 | 31 | | 0.501008 |
| 1 1 | 4 2 | 32 | | 0.500021 |
| 1 1 | 6 2 | 34 | | 0.222563 |
| 1 1 | 7 2 | 35 | | -0.285773 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.016112 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.016456 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.015771 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.020060 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.023450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.014759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8740 %
Double Excitation Contribution (+/-): 0.0713 % / 3.0547 %
||T1||/||T2|| : 5.5668
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 | | 0.881298 |
| 1 1 | 3 2 | 31 | | -0.359058 |
| 1 1 | 4 2 | 32 | | 0.217267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.091841 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.061791 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.080923 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.064806 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.037448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2165 %
Double Excitation Contribution (+/-): 0.0450 % / 4.7385 %
||T1||/||T2|| : 4.4615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.744237 |
| 1 1 | 3 2 | 31 | | -0.404716 |
| 1 1 | 4 2 | 32 | | -0.390741 |
| 1 1 | 7 2 | 35 | | 0.238924 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.053669 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.106909 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.134620 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.061485 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | -0.068566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195158
Printed all double excitations greater than 0.043742
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= 0.132157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067058 1.824740
2 0.132258 3.598932
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= 0.132258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067058 1.824738
2 0.132258 3.598931
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.160089421738817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4571 %
Double Excitation Contribution (+/-): 0.0768 % / 0.4661 %
||T1||/||T2|| : 13.5353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.587410 |
| 1 1 | 3 2 | 31 | | 0.500975 |
| 1 1 | 4 2 | 32 | | 0.500014 |
| 1 1 | 6 2 | 34 | | 0.222550 |
| 1 1 | 7 2 | 35 | | -0.285726 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.016039 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.016394 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.015733 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.020028 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.023401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.014736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8887 %
Double Excitation Contribution (+/-): 0.0710 % / 3.0403 %
||T1||/||T2|| : 5.5804
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 | | 0.881343 |
| 1 1 | 3 2 | 31 | | -0.359165 |
| 1 1 | 4 2 | 32 | | 0.217246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.091578 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.061659 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.080686 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.064687 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.037348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196864
Printed all double excitations greater than 0.035278
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067108 1.826111
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.225239347028790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4585 %
Double Excitation Contribution (+/-): 0.0766 % / 0.4649 %
||T1||/||T2|| : 13.5523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.587472 |
| 1 1 | 3 2 | 31 | | 0.500986 |
| 1 1 | 4 2 | 32 | | 0.499983 |
| 1 1 | 6 2 | 34 | | 0.222553 |
| 1 1 | 7 2 | 35 | | -0.285665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.015993 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.016356 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.015708 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.019997 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.023351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014718
*******************************************************************************
--------------------------
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= 0.282276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1428613392 3.8874547905
2 0.2337350536 6.3602543481
3 0.2749065762 7.4805884670
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.149486357517759
@@ 2 2 -105.058612643101128
@@ 2 3 -105.017441120538805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2377 %
Double Excitation Contribution : 17.7623 %
||T1||/||T2|| : 2.1517
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 | | 0.815745 |
| 2 1 | 2 2 | 17 | | -0.388440 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.205082 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.123922 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.197880 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.139899 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | -0.087584 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.101038 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.098628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.181370
Printed all double excitations greater than 0.084291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0287 %
Double Excitation Contribution : 17.9713 %
||T1||/||T2|| : 2.1365
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 | | 0.401981 |
| 2 1 | 2 2 | 17 | | 0.778364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.126757 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | -0.092154 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.100719 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.089434 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.189332 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.134042 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.195251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.181139
Printed all double excitations greater than 0.084785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1136 %
Double Excitation Contribution : 16.8864 %
||T1||/||T2|| : 2.2185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 17 | | 0.237473 |
| 2 1 | 3 2 | 18 | | 0.876756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.207081 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.126230 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.194923 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.148547 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | -0.090093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.182333
Printed all double excitations greater than 0.082186
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= 0.274907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142876 3.887864
2 0.233749 6.360642
3 0.274921 7.480994
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.017426220388586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2378 %
Double Excitation Contribution : 17.7622 %
||T1||/||T2|| : 2.1517
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 | | 0.815751 |
| 2 1 | 2 2 | 17 | | -0.388429 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.205083 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.123923 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.197881 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.139900 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | -0.087585 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.101035 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.098625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.181370
Printed all double excitations greater than 0.084290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0287 %
Double Excitation Contribution : 17.9713 %
||T1||/||T2|| : 2.1364
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 | | 0.401967 |
| 2 1 | 2 2 | 17 | | 0.778372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.126758 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | -0.092154 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.100716 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.089431 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.189334 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.134043 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.195253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.181139
Printed all double excitations greater than 0.084785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1135 %
Double Excitation Contribution : 16.8865 %
||T1||/||T2|| : 2.2185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 17 | | 0.237455 |
| 2 1 | 3 2 | 18 | | 0.876760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.207082 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.126232 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.194924 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.148547 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | -0.090094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.182333
Printed all double excitations greater than 0.082186
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= 0.233749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142968 3.890365
2 0.233836 6.363011
Converged root to diff. -0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.058511350856719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2855 %
Double Excitation Contribution : 17.7145 %
||T1||/||T2|| : 2.1553
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 | | 0.816020 |
| 2 1 | 2 2 | 17 | | -0.388472 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.204752 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.123843 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.197553 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.139761 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | -0.087530 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.100847 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.098470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.181423
Printed all double excitations greater than 0.084177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0743 %
Double Excitation Contribution : 17.9257 %
||T1||/||T2|| : 2.1398
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 | | 0.402009 |
| 2 1 | 2 2 | 17 | | 0.778625 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.126660 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | -0.092081 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.100518 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.089222 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.189055 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.133934 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.194952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.181190
Printed all double excitations greater than 0.084677
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143165 3.895730
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143165 3.895720
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 -105.149182609828955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3797 %
Double Excitation Contribution : 17.6203 %
||T1||/||T2|| : 2.1622
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 | | 0.816550 |
| 2 1 | 2 2 | 17 | | -0.388559 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.204143 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.123632 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.196887 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.139509 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | -0.087313 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.100530 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.098142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.181527
Printed all double excitations greater than 0.083953
*******************************************************************************
--------------------------
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= 0.277846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1367769099 3.7218890451
2 0.2254340164 6.1343716332
3 0.2718461635 7.3973104003
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.155570786891388
@@ 2 2 -105.066913680386023
@@ 2 3 -105.020501533270306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1606 %
Double Excitation Contribution (+/-): 0.0526 % / 3.7868 %
||T1||/||T2|| : 5.0046
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 | | 0.837523 |
| 2 1 | 2 2 | 17 | | -0.488072 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.095375 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.056135 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.090222 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.068989 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | 0.040375 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | 0.044030 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | 0.039921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196123
Printed all double excitations greater than 0.039189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9311 %
Double Excitation Contribution (+/-): 0.0465 % / 4.0224 %
||T1||/||T2|| : 4.8556
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 | | 0.468326 |
| 2 1 | 2 2 | 17 | | 0.796097 |
| 2 1 | 3 2 | 18 | | -0.236408 |
| 2 1 | 4 2 | 19 | | -0.219704 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.057107 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.067410 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.043760 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.070314 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.048964 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.082947 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.044582 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.069840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8183 %
Double Excitation Contribution (+/-): 0.0613 % / 4.1204 %
||T1||/||T2|| : 4.7868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 17 | | 0.288494 |
| 2 1 | 3 2 | 18 | | 0.928909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.043451 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.105196 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.060656 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.102154 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.071918 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | 0.044322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195774
Printed all double excitations greater than 0.040898
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= 0.271846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136779 3.721938
2 0.225436 6.134422
3 0.271848 7.397370
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.020499325118379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1605 %
Double Excitation Contribution (+/-): 0.0526 % / 3.7868 %
||T1||/||T2|| : 5.0045
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 | | 0.837528 |
| 2 1 | 2 2 | 17 | | -0.488064 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.095376 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.056135 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.090223 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.068989 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | 0.040375 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | 0.044029 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | 0.039920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196123
Printed all double excitations greater than 0.039189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9311 %
Double Excitation Contribution (+/-): 0.0465 % / 4.0223 %
||T1||/||T2|| : 4.8556
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 | | 0.468315 |
| 2 1 | 2 2 | 17 | | 0.796102 |
| 2 1 | 3 2 | 18 | | -0.236414 |
| 2 1 | 4 2 | 19 | | -0.219706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.057107 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.067409 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.043759 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.070312 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.048963 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.082947 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.044582 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.069841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8183 %
Double Excitation Contribution (+/-): 0.0613 % / 4.1204 %
||T1||/||T2|| : 4.7868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 17 | | 0.288493 |
| 2 1 | 3 2 | 18 | | 0.928909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.043451 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.105196 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.060656 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.102154 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.071918 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | 0.044322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195774
Printed all double excitations greater than 0.040898
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= 0.225436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136854 3.723997
2 0.225513 6.136526
Converged root to diff. -0.000077 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.066834524347641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1712 %
Double Excitation Contribution (+/-): 0.0524 % / 3.7765 %
||T1||/||T2|| : 5.0117
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 | | 0.837527 |
| 2 1 | 2 2 | 17 | | -0.488165 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.095186 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.056112 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.090080 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.068907 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | 0.040366 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | 0.043979 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | 0.039869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196134
Printed all double excitations greater than 0.039135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9412 %
Double Excitation Contribution (+/-): 0.0463 % / 4.0126 %
||T1||/||T2|| : 4.8618
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 | | 0.468527 |
| 2 1 | 2 2 | 17 | | 0.796055 |
| 2 1 | 3 2 | 18 | | -0.236406 |
| 2 1 | 4 2 | 19 | | -0.219663 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.057048 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.067286 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.043736 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.070209 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.048920 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.082813 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.044566 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.069756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195899
Printed all double excitations greater than 0.040293
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137007 3.728152
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137007 3.728150
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.155340697805116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1981 %
Double Excitation Contribution (+/-): 0.0522 % / 3.7497 %
||T1||/||T2|| : 5.0302
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 | | 0.837632 |
| 2 1 | 2 2 | 17 | | -0.488232 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.094823 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.055993 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.089655 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.068729 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | 0.040249 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | 0.043756 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | 0.039676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196161
Printed all double excitations greater than 0.038997
*******************************************************************************
--------------------------
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= 0.282276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1428613392 3.8874547905
2 0.2337350536 6.3602543481
3 0.2749065762 7.4805884670
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.149486357517759
@@ 3 2 -105.058612643101128
@@ 3 3 -105.017441120538777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2377 %
Double Excitation Contribution : 17.7623 %
||T1||/||T2|| : 2.1517
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 | | 0.815745 |
| 3 1 | 2 2 | 17 | | -0.388440 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.205082 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.123922 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.197880 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.139899 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | -0.087584 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.101038 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.098628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.181370
Printed all double excitations greater than 0.084291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0287 %
Double Excitation Contribution : 17.9713 %
||T1||/||T2|| : 2.1365
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 | | 0.401981 |
| 3 1 | 2 2 | 17 | | 0.778364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.126757 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | -0.092154 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.100719 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.089434 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.189332 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.134042 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.195251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.181139
Printed all double excitations greater than 0.084785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1136 %
Double Excitation Contribution : 16.8864 %
||T1||/||T2|| : 2.2185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 17 | | 0.237473 |
| 3 1 | 3 2 | 18 | | 0.876756 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.207081 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.126230 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.194923 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.148547 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | -0.090093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.182333
Printed all double excitations greater than 0.082186
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= 0.274907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142876 3.887864
2 0.233749 6.360642
3 0.274921 7.480994
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.017426220388558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2378 %
Double Excitation Contribution : 17.7622 %
||T1||/||T2|| : 2.1517
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 | | 0.815751 |
| 3 1 | 2 2 | 17 | | -0.388429 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.205083 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.123923 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.197881 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.139900 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | -0.087585 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.101035 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.098625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.181370
Printed all double excitations greater than 0.084290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0287 %
Double Excitation Contribution : 17.9713 %
||T1||/||T2|| : 2.1364
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 | | 0.401967 |
| 3 1 | 2 2 | 17 | | 0.778372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.126758 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | -0.092154 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.100716 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.089431 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.189334 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.134043 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.195253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.181139
Printed all double excitations greater than 0.084785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1135 %
Double Excitation Contribution : 16.8865 %
||T1||/||T2|| : 2.2185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 17 | | 0.237455 |
| 3 1 | 3 2 | 18 | | 0.876760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.207082 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.126232 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.194924 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.148547 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | -0.090094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.182333
Printed all double excitations greater than 0.082186
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= 0.233749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142968 3.890365
2 0.233836 6.363011
Converged root to diff. -0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.058511350856733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2855 %
Double Excitation Contribution : 17.7145 %
||T1||/||T2|| : 2.1553
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 | | 0.816020 |
| 3 1 | 2 2 | 17 | | -0.388472 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.204752 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.123843 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.197553 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.139761 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | -0.087530 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.100847 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.098470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.181423
Printed all double excitations greater than 0.084177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0743 %
Double Excitation Contribution : 17.9257 %
||T1||/||T2|| : 2.1398
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 | | 0.402009 |
| 3 1 | 2 2 | 17 | | 0.778625 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.126660 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | -0.092081 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.100518 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.089222 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.189055 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.133934 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.194952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.181190
Printed all double excitations greater than 0.084677
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143165 3.895730
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143165 3.895720
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 -105.149182609828955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3797 %
Double Excitation Contribution : 17.6203 %
||T1||/||T2|| : 2.1622
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 | | 0.816550 |
| 3 1 | 2 2 | 17 | | -0.388559 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.204143 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.123632 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.196887 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.139509 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | -0.087313 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.100530 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.098142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.181527
Printed all double excitations greater than 0.083953
*******************************************************************************
--------------------------
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= 0.277846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1367769099 3.7218890451
2 0.2254340164 6.1343716332
3 0.2718461635 7.3973104003
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.155570786891388
@@ 3 2 -105.066913680386023
@@ 3 3 -105.020501533270249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1606 %
Double Excitation Contribution (+/-): 0.0526 % / 3.7868 %
||T1||/||T2|| : 5.0046
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 | | 0.837523 |
| 3 1 | 2 2 | 17 | | -0.488072 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.095375 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.056135 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.090222 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.068989 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | 0.040375 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | 0.044030 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | 0.039921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196123
Printed all double excitations greater than 0.039189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9311 %
Double Excitation Contribution (+/-): 0.0465 % / 4.0224 %
||T1||/||T2|| : 4.8556
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 | | 0.468326 |
| 3 1 | 2 2 | 17 | | 0.796097 |
| 3 1 | 3 2 | 18 | | -0.236408 |
| 3 1 | 4 2 | 19 | | -0.219704 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.057107 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.067410 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.043760 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.070314 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.048964 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.082947 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.044582 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.069840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8183 %
Double Excitation Contribution (+/-): 0.0613 % / 4.1204 %
||T1||/||T2|| : 4.7868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 17 | | 0.288494 |
| 3 1 | 3 2 | 18 | | 0.928909 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.043451 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.105196 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.060656 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.102154 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.071918 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | 0.044322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195774
Printed all double excitations greater than 0.040898
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= 0.271846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136779 3.721938
2 0.225436 6.134422
3 0.271848 7.397370
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.020499325118337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1605 %
Double Excitation Contribution (+/-): 0.0526 % / 3.7868 %
||T1||/||T2|| : 5.0045
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 | | 0.837528 |
| 3 1 | 2 2 | 17 | | -0.488064 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.095376 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.056135 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.090223 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.068989 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | 0.040375 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | 0.044029 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | 0.039920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196123
Printed all double excitations greater than 0.039189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9311 %
Double Excitation Contribution (+/-): 0.0465 % / 4.0223 %
||T1||/||T2|| : 4.8556
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 | | 0.468315 |
| 3 1 | 2 2 | 17 | | 0.796102 |
| 3 1 | 3 2 | 18 | | -0.236414 |
| 3 1 | 4 2 | 19 | | -0.219706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.057107 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.067409 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.043759 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.070312 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.048963 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.082947 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.044582 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.069841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8183 %
Double Excitation Contribution (+/-): 0.0613 % / 4.1204 %
||T1||/||T2|| : 4.7868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 17 | | 0.288493 |
| 3 1 | 3 2 | 18 | | 0.928909 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.043451 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.105196 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.060656 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.102154 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.071918 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | 0.044322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195774
Printed all double excitations greater than 0.040898
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= 0.225436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136854 3.723997
2 0.225513 6.136526
Converged root to diff. -0.000077 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.066834524347641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1712 %
Double Excitation Contribution (+/-): 0.0524 % / 3.7765 %
||T1||/||T2|| : 5.0117
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 | | 0.837527 |
| 3 1 | 2 2 | 17 | | -0.488165 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.095186 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.056112 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.090080 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.068907 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | 0.040366 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | 0.043979 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | 0.039869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196134
Printed all double excitations greater than 0.039135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9412 %
Double Excitation Contribution (+/-): 0.0463 % / 4.0126 %
||T1||/||T2|| : 4.8618
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 | | 0.468527 |
| 3 1 | 2 2 | 17 | | 0.796055 |
| 3 1 | 3 2 | 18 | | -0.236406 |
| 3 1 | 4 2 | 19 | | -0.219663 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.057048 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.067286 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.043736 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.070209 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.048920 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.082813 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.044566 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.069756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195899
Printed all double excitations greater than 0.040293
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137007 3.728152
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137007 3.728150
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.155340697805116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1981 %
Double Excitation Contribution (+/-): 0.0522 % / 3.7497 %
||T1||/||T2|| : 5.0302
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 | | 0.837632 |
| 3 1 | 2 2 | 17 | | -0.488232 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.094823 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.055993 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.089655 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.068729 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | 0.040249 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | 0.043756 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | 0.039676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196161
Printed all double excitations greater than 0.038997
*******************************************************************************
--------------------------
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= 0.601027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2752512576 7.4899677256
2 0.4612738082 12.5518988205
3 0.5490201813 14.9395990932
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.017096439115846
@@ 4 2 -104.831073888561690
@@ 4 3 -104.743327515413512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3633 %
Double Excitation Contribution : 16.6367 %
||T1||/||T2|| : 2.2385
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 | | 0.908597 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.131656 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.211084 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.146980 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.091984 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.084825 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.217442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.182607
Printed all double excitations greater than 0.081576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7744 %
Double Excitation Contribution : 96.2256 %
||T1||/||T2|| : 0.1981
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 | | -0.175495 |
| 4 1 | 2 2 | 8 | | 0.075312 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.323692 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.366577 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.366577 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.375803 |
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.278148 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.311713 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.213203 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.241731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9109
Printed all single excitations greater than 0.038856
Printed all double excitations greater than 0.196189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2311 %
Double Excitation Contribution : 91.7689 %
||T1||/||T2|| : 0.2995
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 | | 0.268079 |
| 4 1 | 2 2 | 8 | | -0.098051 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.404815 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.290871 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.290868 |
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.452793 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | -0.262314 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.381743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9133
Printed all single excitations greater than 0.057380
Printed all double excitations greater than 0.191592
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= 0.549020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275376 7.493354
2 0.462335 12.580778
3 0.550027 14.966998
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= 0.550027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275373 7.493292
2 0.462315 12.580233
3 0.550008 14.966483
Converged root to diff. 0.000019 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.742339559120850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4213 %
Double Excitation Contribution : 16.5787 %
||T1||/||T2|| : 2.2432
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 | | 0.908917 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.131540 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.210678 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.146802 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.091884 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.084534 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.216991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.182671
Printed all double excitations greater than 0.081434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8094 %
Double Excitation Contribution : 96.1906 %
||T1||/||T2|| : 0.1990
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 | | -0.176228 |
| 4 1 | 2 2 | 8 | | 0.075905 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.321708 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.365295 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.365295 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.375578 |
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.279556 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.312875 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.214800 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.242442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9106
Printed all single excitations greater than 0.039035
Printed all double excitations greater than 0.196154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2356 %
Double Excitation Contribution : 91.7644 %
||T1||/||T2|| : 0.2996
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 | | 0.267980 |
| 4 1 | 2 2 | 8 | | -0.098335 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.403781 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.292210 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.292208 |
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.451617 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | -0.262268 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.381949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9132
Printed all single excitations greater than 0.057396
Printed all double excitations greater than 0.191587
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= 0.462315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275576 7.498814
2 0.463999 12.626058
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= 0.463999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275573 7.498720
2 0.463968 12.625217
Converged root to diff. 0.000031 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.828379478174369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5138 %
Double Excitation Contribution : 16.4862 %
||T1||/||T2|| : 2.2507
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 | | 0.909429 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.131370 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.210007 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.146507 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.091713 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.084077 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.216292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.182772
Printed all double excitations greater than 0.081206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8660 %
Double Excitation Contribution : 96.1340 %
||T1||/||T2|| : 0.2005
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 | | -0.177324 |
| 4 1 | 2 2 | 8 | | 0.077005 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.318565 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.363228 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.363228 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.375313 |
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.281722 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.314818 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.217309 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.243508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9103
Printed all single excitations greater than 0.039324
Printed all double excitations greater than 0.196096
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275980 7.509789
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275979 7.509768
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 -105.016368782598164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6890 %
Double Excitation Contribution : 16.3110 %
||T1||/||T2|| : 2.2651
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 | | 0.910397 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.131070 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.208744 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.145934 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.091395 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.083184 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.214963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.182963
Printed all double excitations greater than 0.080774
*******************************************************************************
--------------------------
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= 0.548077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2755785801 7.4988746223
2 0.4772836306 12.9875482494
3 0.5075514057 13.8111763077
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.016769116675775
@@ 4 2 -104.815064066146036
@@ 4 3 -104.784796291014132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6100 %
Double Excitation Contribution (+/-): 0.0543 % / 4.3357 %
||T1||/||T2|| : 4.6668
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 | | 0.972710 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.068281 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.108349 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.078191 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.048882 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.044094 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.113382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195561
Printed all double excitations greater than 0.041905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0416 %
Double Excitation Contribution (+/-): 0.1178 % / 99.8405 %
||T1||/||T2|| : 0.0204
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 | | 0.011141 |
| 2 3 | 2 1 | 29 | | -0.008483 |
| 3 2 | 1 1 | 13 | | -0.011141 |
| 3 2 | 2 1 | 14 | | 0.008483 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.428507 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.457700 |
| 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | -0.211659 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.457700 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.426681 |
| 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | -0.211659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.004082
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3539 %
Double Excitation Contribution (+/-): 0.4886 % / 58.1575 %
||T1||/||T2|| : 0.8397
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 | | 0.604388 |
| 4 1 | 2 2 | 8 | | -0.219236 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.417310 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | 0.392098 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.338808 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | 0.285904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.128614
Printed all double excitations greater than 0.153161
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= 0.507551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275658 7.501039
2 0.478255 13.013980
3 0.508026 13.824078
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= 0.508026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275658 7.501024
2 0.478244 13.013676
3 0.508020 13.823936
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.784327386948519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6245 %
Double Excitation Contribution (+/-): 0.0541 % / 4.3214 %
||T1||/||T2|| : 4.6749
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 | | 0.972782 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.068185 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.108143 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.078098 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.048805 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.043980 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.113172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195576
Printed all double excitations greater than 0.041835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0417 %
Double Excitation Contribution (+/-): 0.1189 % / 99.8395 %
||T1||/||T2|| : 0.0204
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 | | 0.011142 |
| 2 3 | 2 1 | 29 | | -0.008489 |
| 3 2 | 1 1 | 13 | | -0.011142 |
| 3 2 | 2 1 | 14 | | 0.008489 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.427528 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.457442 |
| 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | -0.212017 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.457442 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.427088 |
| 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | -0.212017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.004083
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3020 %
Double Excitation Contribution (+/-): 0.4888 % / 58.2092 %
||T1||/||T2|| : 0.8388
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 | | 0.603740 |
| 4 1 | 2 2 | 8 | | -0.219836 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.417162 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | 0.392333 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.339164 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | 0.286163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.128533
Printed all double excitations greater than 0.153229
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= 0.478244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275710 7.502461
2 0.478936 13.032502
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= 0.478936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275710 7.502457
2 0.478920 13.032069
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.813427940678110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6334 %
Double Excitation Contribution (+/-): 0.0539 % / 4.3127 %
||T1||/||T2|| : 4.6799
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 | | 0.972831 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.068173 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.108011 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.078042 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.048812 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.043872 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.113014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195585
Printed all double excitations greater than 0.041793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0415 %
Double Excitation Contribution (+/-): 0.1197 % / 99.8388 %
||T1||/||T2|| : 0.0204
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 | | 0.011114 |
| 2 3 | 2 1 | 29 | | -0.008476 |
| 3 2 | 1 1 | 13 | | -0.011114 |
| 3 2 | 2 1 | 14 | | 0.008476 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.426834 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.457265 |
| 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | -0.212262 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.457265 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.427398 |
| 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | -0.212262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.004075
Printed all double excitations greater than 0.199958
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276096 7.512955
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276096 7.512952
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.016251793558084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7035 %
Double Excitation Contribution (+/-): 0.0533 % / 4.2432 %
||T1||/||T2|| : 4.7196
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 | | 0.973189 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.067817 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.106942 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.077585 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.048508 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.043237 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.111973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195656
Printed all double excitations greater than 0.041456
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.0155742795
Total MP2 energy: -105.2707569521
Total CC2 energy: -105.2774121033
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1535246 | 4.17762 | 33694.764 | 92.89 |
| ^1A1 | 2 | 0.1734710 | 4.72039 | 38072.485 | 96.05 |
| ^1A1 | 3 | 0.2134275 | 5.80766 | 46841.931 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0652025 | 1.77425 | 14310.303 | 99.65 |
| ^3A1 | 2 | 0.1385849 | 3.77109 | 30415.870 | 98.85 |
| ^3A1 | 3 | 0.2065761 | 5.62122 | 45338.203 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1551557 | 4.22200 | 34052.738 | 92.58 |
| ^1B1 | 2 | 0.2464418 | 6.70602 | 54087.725 | 92.92 |
| ^1B1 | 3 | 0.2886912 | 7.85569 | 63360.384 | 93.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1462724 | 3.98027 | 32103.072 | 98.70 |
| ^3B1 | 2 | 0.2335316 | 6.35472 | 51254.255 | 98.33 |
| ^3B1 | 3 | 0.2838893 | 7.72502 | 62306.489 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1551557 | 4.22200 | 34052.738 | 92.58 |
| ^1B2 | 2 | 0.2464418 | 6.70602 | 54087.725 | 92.92 |
| ^1B2 | 3 | 0.2886912 | 7.85569 | 63360.384 | 93.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1462724 | 3.98027 | 32103.072 | 98.70 |
| ^3B2 | 2 | 0.2335316 | 6.35472 | 51254.255 | 98.33 |
| ^3B2 | 3 | 0.2838893 | 7.72502 | 62306.489 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2884786 | 7.84990 | 63313.736 | 93.43 |
| ^1A2 | 2 | 0.6007300 | 16.34670 | 131845.005 | 0.23 |
| ^1A2 | 3 | 0.6619863 | 18.01356 | 145289.198 | 94.51 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2893006 | 7.87227 | 63494.139 | 98.71 |
| ^3A2 | 2 | 0.6005194 | 16.34096 | 131798.767 | 0.00 |
| ^3A2 | 3 | 0.6609959 | 17.98661 | 145071.824 | 98.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.1238874603
2 ^1A1 -105.1039410962
3 ^1A1 -105.0639845605
1 ^3A1 -105.2122095625
2 ^3A1 -105.1388272017
3 ^3A1 -105.0708360488
1 ^1B1 -105.1222564131
2 ^1B1 -105.0309702925
3 ^1B1 -104.9887209506
1 ^3B1 -105.1311397426
2 ^3B1 -105.0438805336
3 ^3B1 -104.9935228473
1 ^1B2 -105.1222564131
2 ^1B2 -105.0309702925
3 ^1B2 -104.9887209506
1 ^3B2 -105.1311397426
2 ^3B2 -105.0438805336
3 ^3B2 -104.9935228473
1 ^1A2 -104.9889334913
2 ^1A2 -104.6766820547
3 ^1A2 -104.6154258028
1 ^3A2 -104.9881115175
2 ^3A2 -104.6768927291
3 ^3A2 -104.6164162298
Total SCF energy: -105.0155742795
Total RSTAR energy: -105.2774121033
Total CCSD energy: -105.2834748929
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1513246 | 4.11775 | 33211.903 | 87.89 |
| ^1A1 | 2 | 0.1716987 | 4.67216 | 37683.513 | 91.29 |
| ^1A1 | 3 | 0.2107572 | 5.73499 | 46255.848 | 91.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0659594 | 1.79485 | 14476.425 | 99.55 |
| ^3A1 | 2 | 0.1366760 | 3.71914 | 29996.915 | 97.84 |
| ^3A1 | 3 | 0.2009718 | 5.46872 | 44108.203 | 96.58 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1507016 | 4.10080 | 33075.188 | 86.70 |
| ^1B1 | 2 | 0.2414059 | 6.56899 | 52982.464 | 86.57 |
| ^1B1 | 3 | 0.2822756 | 7.68111 | 61952.322 | 87.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1423633 | 3.87390 | 31245.136 | 97.35 |
| ^3B1 | 2 | 0.2313120 | 6.29432 | 50767.125 | 97.08 |
| ^3B1 | 3 | 0.2778461 | 7.56058 | 60980.174 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1507016 | 4.10080 | 33075.188 | 86.70 |
| ^1B2 | 2 | 0.2414059 | 6.56899 | 52982.464 | 86.57 |
| ^1B2 | 3 | 0.2822756 | 7.68111 | 61952.322 | 87.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1423633 | 3.87390 | 31245.136 | 97.35 |
| ^3B2 | 2 | 0.2313120 | 6.29432 | 50767.125 | 97.08 |
| ^3B2 | 3 | 0.2778461 | 7.56058 | 60980.174 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2830764 | 7.70290 | 62128.087 | 87.70 |
| ^1A2 | 2 | 0.5151325 | 14.01747 | 113058.510 | 3.80 |
| ^1A2 | 3 | 0.6010266 | 16.35476 | 131910.083 | 7.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2822297 | 7.67986 | 61942.255 | 96.97 |
| ^3A2 | 2 | 0.5379105 | 14.63729 | 118057.716 | 0.05 |
| ^3A2 | 3 | 0.5480771 | 14.91394 | 120289.022 | 33.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.1321503258
2 ^1A1 -105.1117761727
3 ^1A1 -105.0727177393
1 ^3A1 -105.2175154464
2 ^3A1 -105.1467988918
3 ^3A1 -105.0825031316
1 ^1B1 -105.1327732459
2 ^1B1 -105.0420690204
3 ^1B1 -105.0011993409
1 ^3B1 -105.1411115757
2 ^3B1 -105.0521628514
3 ^3B1 -105.0056287761
1 ^1B2 -105.1327732459
2 ^1B2 -105.0420690204
3 ^1B2 -105.0011993409
1 ^3B2 -105.1411115757
2 ^3B2 -105.0521628514
3 ^3B2 -105.0056287761
1 ^1A2 -105.0003984951
2 ^1A2 -104.7683424133
3 ^1A2 -104.6824483267
1 ^3A2 -105.0012452092
2 ^3A2 -104.7455643528
3 ^3A2 -104.7353977751
Total SCF energy: -105.0155742795
Total RSTAR energy: -105.2834748929
Total CC3 energy: -105.2923476967
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1436456 | 3.90880 | 31526.571 | 83.74 |
| ^1A1 | 2 | 0.1631359 | 4.43915 | 35804.199 | 87.91 |
| ^1A1 | 3 | 0.2051220 | 5.58165 | 45019.070 | 89.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0671083 | 1.82611 | 14728.580 | 99.46 |
| ^3A1 | 2 | 0.1322583 | 3.59893 | 29027.336 | 96.89 |
| ^3A1 | 3 | 0.1941433 | 5.28291 | 42609.521 | 95.22 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1431651 | 3.89572 | 31421.104 | 82.38 |
| ^1B1 | 2 | 0.2338363 | 6.36301 | 51321.145 | 82.07 |
| ^1B1 | 3 | 0.2749215 | 7.48099 | 60338.289 | 83.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1370070 | 3.72815 | 30069.560 | 96.20 |
| ^3B1 | 2 | 0.2255132 | 6.13653 | 49494.420 | 95.94 |
| ^3B1 | 3 | 0.2718484 | 7.39737 | 59663.821 | 95.82 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1431651 | 3.89572 | 31421.104 | 82.38 |
| ^1B2 | 2 | 0.2338363 | 6.36301 | 51321.145 | 82.07 |
| ^1B2 | 3 | 0.2749215 | 7.48099 | 60338.289 | 83.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1370070 | 3.72815 | 30069.560 | 96.20 |
| ^3B2 | 2 | 0.2255132 | 6.13653 | 49494.420 | 95.94 |
| ^3B2 | 3 | 0.2718484 | 7.39737 | 59663.821 | 95.82 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2759789 | 7.50977 | 60570.370 | 83.69 |
| ^1A2 | 2 | 0.4639682 | 12.62522 | 101829.253 | 3.87 |
| ^1A2 | 3 | 0.5500081 | 14.96648 | 120712.832 | 8.24 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2760959 | 7.51295 | 60596.046 | 95.70 |
| ^3A2 | 2 | 0.4789198 | 13.03207 | 105110.736 | 0.04 |
| ^3A2 | 3 | 0.5080203 | 13.82394 | 111497.569 | 41.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.1487020677
2 ^1A1 -105.1292117634
3 ^1A1 -105.0872257174
1 ^3A1 -105.2252393470
2 ^3A1 -105.1600894217
3 ^3A1 -105.0982044310
1 ^1B1 -105.1491826098
2 ^1B1 -105.0585113509
3 ^1B1 -105.0174262204
1 ^3B1 -105.1553406978
2 ^3B1 -105.0668345243
3 ^3B1 -105.0204993251
1 ^1B2 -105.1491826098
2 ^1B2 -105.0585113509
3 ^1B2 -105.0174262204
1 ^3B2 -105.1553406978
2 ^3B2 -105.0668345243
3 ^3B2 -105.0204993251
1 ^1A2 -105.0163687826
2 ^1A2 -104.8283794782
3 ^1A2 -104.7423395591
1 ^3A2 -105.0162517936
2 ^3A2 -104.8134279407
3 ^3A2 -104.7843273869
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 5816.494 732.292
Date and time (Linux) : Wed Oct 9 17:12:57 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 36 minutes 59 seconds
Total wall time used in DALTON: 12 minutes 13 seconds
Date and time (Linux) : Wed Oct 9 17:12:57 2019
Host name : nazare086.cluster
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