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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 17:07:38 2019
Host name : nazare087.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 1.400
*******************************************************************
*********** 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 0.37757565 Isotope 1
3 : 0.00000000 0.00000000 -1.02242435 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 -1.0224243504
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3775756496
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 : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.812233 0.000000 1.000000 0.000000
IC 2.812233 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179707.34 MHz ( 5.994392 cm-1)
@ Nuclear repulsion energy : 19.285714285714 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 0.33090780 0.84108367 2.80555312
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 1.14 seconds
Total CPU time used in HERMIT: 1.18 seconds
Total wall time used in HERMIT: 0.20 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.387653 -3.002328 -1.323346 -0.491191 -0.179077
-0.105605
Huckel EWMO eigenvalues for symmetry : 2
-0.746151 -0.113849
Huckel EWMO eigenvalues for symmetry : 3
-0.746151 -0.113849
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:07:39 2019
Host name : nazare087.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 -105.112340245 3.60D+00 -1.05D+02 4 1 1 0
Virial theorem: -V/T = 1.923501
@ MULPOP Li 0.68; F -0.68;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.619318077 8.41D-01 -5.07D-01 4 1 1 0
Virial theorem: -V/T = 1.956111
@ MULPOP Li 0.22; F -0.22;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -105.695516626 3.50D-01 -7.62D-02 4 1 1 0
Virial theorem: -V/T = 1.952442
@ MULPOP Li 0.10; F -0.10;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -105.718881935 2.18D-01 -2.34D-02 4 1 1 0
Virial theorem: -V/T = 1.959632
@ MULPOP Li -0.00; F 0.00;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -105.729168527 1.09D-01 -1.03D-02 4 1 1 0
Virial theorem: -V/T = 1.959446
@ MULPOP Li -0.02; F 0.02;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -105.734078031 4.02D-02 -4.91D-03 4 1 1 0
Virial theorem: -V/T = 1.960580
@ MULPOP Li -0.06; F 0.06;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -105.734446187 8.79D-03 -3.68D-04 4 1 1 0
Virial theorem: -V/T = 1.960399
@ MULPOP Li -0.06; F 0.06;
-----------------------------------------------------------------------------
@ 8 -105.734475891 4.29D-03 -2.97D-05 4 1 1 0
Virial theorem: -V/T = 1.960550
@ MULPOP Li -0.07; F 0.07;
-----------------------------------------------------------------------------
@ 9 -105.734478216 5.34D-04 -2.33D-06 4 1 1 0
Virial theorem: -V/T = 1.960505
@ MULPOP Li -0.07; F 0.07;
-----------------------------------------------------------------------------
@ 10 -105.734478278 1.12D-04 -6.23D-08 4 1 1 0
Virial theorem: -V/T = 1.960512
@ MULPOP Li -0.07; F 0.07;
-----------------------------------------------------------------------------
@ 11 -105.734478281 2.41D-05 -2.59D-09 4 1 1 0
Virial theorem: -V/T = 1.960509
@ MULPOP Li -0.07; F 0.07;
-----------------------------------------------------------------------------
@ 12 -105.734478281 2.93D-06 -7.38D-11 4 1 1 0
Virial theorem: -V/T = 1.960510
@ MULPOP Li -0.07; F 0.07;
-----------------------------------------------------------------------------
@ 13 -105.734478281 5.35D-07 -7.67D-13 4 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -105.734478280773 5.35D-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 -26.26991642 -2.88084671 -1.35524992 -0.33507383 0.03210293
0.05212605 0.13823294 0.19677895 0.24196488 0.27396056
0.40605243 0.57906077 0.74208871 0.75852561 0.78334306
0.91720138 0.99635551 1.51183191 1.62110400 2.28518169
2.51717695 3.09032776 3.91912856 5.64945812
2 B1 -0.75679773 0.04332641 0.16861476 0.25223829 0.48088303
0.76442228 0.78314705 0.81859835 1.19519657 1.74180515
3.02195803 4.54104707 7.28249686 7.33546640 9.17365158
9.58378436
3 B2 -0.75679773 0.04332641 0.16861476 0.25223829 0.48088303
0.76442228 0.78314705 0.81859835 1.19519657 1.74180515
3.02195803 4.54104707 7.28249686 7.33546640 9.17365158
9.58378436
4 A2 0.24196488 0.74208871 0.78334306 2.51717695 7.23118093
9.01881936
E(LUMO) : 0.03210293 au (symmetry 1)
- E(HOMO) : -0.33507383 au (symmetry 1)
------------------------------------------
gap : 0.36717676 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.565 0.094
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -105.734478280773
@ Nuclear repulsion: 19.285714285714
@ Electronic energy: -125.020192566488
@ Final gradient norm: 0.000000534866
Date and time (Linux) : Wed Oct 9 17:07:39 2019
Host name : nazare087.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 -0.0021 -1.1142 0.1503 0.1744 0.0753 -0.0776 0.1960
2 Li :s -0.0101 -1.3959 -1.4308 3.0535 -0.1828 -0.2138 2.1984
3 Li :s 0.0001 0.5619 0.6309 -1.5725 -0.0868 0.2134 -1.9548
4 Li :s 0.0048 0.7200 0.7464 -1.6105 -1.6148 1.4985 -3.2602
5 Li :pz -0.0022 -0.3403 -0.4815 2.9737 -1.0335 1.2625 -1.2185
6 Li :pz 0.0015 0.1857 0.2438 -1.6179 0.3981 -1.2407 -0.5862
7 Li :pz 0.0007 0.1285 0.1864 -1.1353 1.0487 0.6466 1.1624
8 Li :dxx 0.0005 0.0364 0.0256 -0.0681 0.0660 -0.0543 0.1702
9 Li :dyy 0.0005 0.0364 0.0256 -0.0681 0.0660 -0.0543 0.1702
10 Li :dzz 0.0004 -0.0024 0.0005 0.0843 0.0566 -0.0036 0.2449
11 Li :dxx 0.0007 0.0246 0.0178 -0.0282 0.2016 -0.1707 0.5782
12 Li :dyy 0.0007 0.0246 0.0178 -0.0282 0.2016 -0.1707 0.5782
13 Li :dzz 0.0006 0.0307 0.0205 -0.1085 0.2606 -0.2490 0.5540
14 Li :fxxz -0.0001 0.0054 0.0081 -0.0385 0.0212 0.0128 0.0559
15 Li :fyyz -0.0001 0.0054 0.0081 -0.0385 0.0212 0.0128 0.0559
16 Li :fzzz -0.0001 -0.0020 0.0032 -0.0201 0.0394 0.0097 0.1100
17 F :s -0.9938 0.0036 -0.0138 0.0387 -0.0035 -0.0009 0.0046
18 F :s 0.0185 -0.3892 -0.9612 0.3812 -0.0266 -0.0285 0.0433
19 F :s -0.0085 0.0139 -0.0022 0.0201 -0.0173 0.0312 -0.0290
20 F :s 0.0027 0.1974 0.0642 -0.6335 0.4374 -0.5214 0.8120
21 F :pz 0.0022 0.2877 -0.2318 -0.9349 0.1700 -0.1258 -0.1542
22 F :pz -0.0005 -0.0933 0.0503 0.0328 -0.0245 0.0235 -0.0572
23 F :pz -0.0012 -0.0466 0.0639 -0.1199 -0.1675 0.0986 -0.6245
26 F :dzz -0.0016 -0.0100 0.0032 0.0009 -0.0012 0.0034 -0.0078
27 F :dxx -0.0031 0.0111 -0.0102 0.0213 -0.0189 0.0274 -0.0247
28 F :dyy -0.0031 0.0111 -0.0102 0.0213 -0.0189 0.0274 -0.0247
29 F :dzz -0.0030 -0.0130 -0.0137 0.0336 0.0023 0.0094 0.0028
32 F :fzzz -0.0000 0.0119 -0.0003 -0.0106 0.0002 0.0011 -0.0014
Orbital 8 9 10 11 12 13 14
1 Li :s 0.1608 -0.0000 0.4063 -0.4115 -0.3202 0.0000 0.1590
2 Li :s 1.1762 -0.0000 2.6914 -0.8548 -1.8906 0.0000 1.4150
3 Li :s -0.2805 0.0000 -4.0569 5.4346 1.4719 -0.0000 -7.2092
4 Li :s -1.8785 0.0000 -2.6665 2.4554 1.7113 -0.0000 -1.1704
5 Li :pz -1.1606 -0.0000 -3.2763 2.3215 2.0818 0.0000 -1.4090
6 Li :pz 2.3523 0.0000 2.4759 -0.0167 -2.8810 -0.0000 0.6328
7 Li :pz -0.3634 0.0000 0.9440 -1.2817 -0.2672 -0.0000 0.5484
8 Li :dxx -0.0536 0.1349 0.3780 -0.2818 0.3536 -0.6200 0.7926
9 Li :dyy -0.0536 -0.1349 0.3780 -0.2818 0.3536 0.6200 0.7926
10 Li :dzz -0.0156 -0.0000 0.0106 -0.5773 0.0169 0.0000 1.2409
11 Li :dxx 0.4694 -0.5900 0.3057 -1.2197 -0.4660 0.3804 0.6073
12 Li :dyy 0.4694 0.5900 0.3057 -1.2197 -0.4660 -0.3804 0.6073
13 Li :dzz 0.0082 0.0000 1.3218 -1.0729 -0.0601 -0.0000 0.8759
14 Li :fxxz -0.0880 0.0055 0.0271 -0.1287 0.3615 -0.2596 -0.3782
15 Li :fyyz -0.0880 -0.0055 0.0271 -0.1287 0.3615 0.2596 -0.3782
16 Li :fzzz -0.1020 -0.0000 0.0229 -0.3205 0.3273 0.0000 0.5560
17 F :s -0.0028 0.0000 0.0141 0.0060 -0.0240 0.0000 -0.0197
18 F :s -0.1161 0.0000 0.0013 0.0211 -0.3724 0.0000 -0.0356
19 F :s -0.0989 0.0000 0.0030 0.0943 0.2625 -0.0000 -0.0934
20 F :s 0.6682 0.0000 1.1579 -1.9661 -1.7976 -0.0000 1.4055
21 F :pz -0.1112 0.0000 -0.2532 -0.1733 0.0369 -0.0000 -0.0834
22 F :pz -0.0035 -0.0000 -0.0917 0.0618 -0.0355 -0.0000 0.0397
23 F :pz -0.0734 0.0000 -0.6313 1.3152 -0.2021 -0.0000 -2.5044
24 F :dxx -0.0082 0.0005 -0.0007 0.0090 0.0264 -0.0102 -0.0056
25 F :dyy -0.0082 -0.0005 -0.0007 0.0090 0.0264 0.0102 -0.0056
26 F :dzz -0.0110 0.0000 -0.0025 0.0076 0.0211 -0.0000 -0.0085
27 F :dxx -0.0763 -0.0123 -0.0077 0.0966 0.2109 0.0009 -0.0887
28 F :dyy -0.0763 0.0123 -0.0077 0.0966 0.2109 -0.0009 -0.0887
29 F :dzz -0.0568 -0.0000 0.0739 -0.0048 0.1620 0.0000 -0.0298
32 F :fzzz -0.0043 0.0000 -0.0095 0.0050 0.0136 0.0000 -0.0061
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.8983 -0.2225 -0.3753 -1.6794 -2.4745 -2.0789 -0.0000
2 Li :px 0.4481 0.6227 2.2480 1.5242 3.1581 1.8091 0.0000
3 Li :px 0.3488 -1.1978 -0.9208 0.3834 0.3446 0.5921 -0.0000
4 Li :dxz -0.0860 -0.0160 0.0298 -0.5135 0.4320 -0.6256 -0.0000
5 Li :dxz 0.0143 0.0329 -0.2277 1.2224 -0.3629 0.0674 0.0000
6 Li :fxxx 0.0160 -0.0217 -0.0796 -0.0115 -0.2615 0.0354 0.2041
7 Li :fxyy 0.0160 -0.0217 -0.0796 -0.0115 -0.2615 0.0354 -0.6124
8 Li :fxzz -0.0052 -0.0239 -0.0875 -0.0919 -0.1447 -0.8923 0.0000
9 F :px -0.9196 0.0542 -0.1398 -0.1245 0.3318 0.0722 0.0000
10 F :px -0.0698 -0.0081 -0.0538 0.0654 -0.1054 0.0767 -0.0000
11 F :px 0.1461 0.0283 -0.0147 0.2945 -0.0608 0.9888 0.0000
12 F :dxz 0.0097 -0.0005 -0.0006 0.0057 -0.0009 -0.0119 0.0000
13 F :dxz 0.0398 -0.0024 0.0114 -0.0085 0.0206 -0.0401 -0.0000
16 F :fxzz -0.0052 0.0015 0.0031 -0.0042 0.0125 0.0007 -0.0000
Orbital 8 9 10 11
1 Li :px 1.3793 9.3769 17.5757 18.6308
2 Li :px -1.7596 -4.1443 -10.1233 -9.7954
3 Li :px -0.2330 -3.8111 -6.5032 -7.1448
4 Li :dxz 1.8559 1.3107 3.2950 2.4350
5 Li :dxz -0.8024 -0.4852 -0.3469 -0.3963
6 Li :fxxx 0.2246 -0.4032 -0.0794 -0.2960
7 Li :fxyy 0.2246 -0.4032 -0.0794 -0.2960
8 Li :fxzz 0.2626 -0.0333 0.9266 0.2247
9 F :px -0.1782 -0.3712 0.0802 0.5614
10 F :px -0.0196 -0.8298 1.1311 -0.4799
11 F :px -1.0237 -0.6059 -6.2506 -4.4751
12 F :dxz 0.0033 -0.0185 -0.0322 -0.0084
13 F :dxz 0.0694 0.0291 -0.1630 1.3570
14 F :fxxx 0.0044 0.0548 -0.0634 0.0454
15 F :fxyy 0.0044 0.0548 -0.0634 0.0454
16 F :fxzz -0.0062 0.0449 -0.0739 0.0196
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.8983 -0.2225 -0.3753 -1.6794 -2.4745 -2.0789 0.0000
2 Li :py 0.4481 0.6227 2.2480 1.5242 3.1581 1.8091 -0.0000
3 Li :py 0.3488 -1.1978 -0.9208 0.3834 0.3446 0.5921 -0.0000
4 Li :dyz -0.0860 -0.0160 0.0298 -0.5135 0.4320 -0.6256 0.0000
5 Li :dyz 0.0143 0.0329 -0.2277 1.2224 -0.3629 0.0674 0.0000
6 Li :fxxy 0.0160 -0.0217 -0.0796 -0.0115 -0.2615 0.0354 -0.6124
7 Li :fyyy 0.0160 -0.0217 -0.0796 -0.0115 -0.2615 0.0354 0.2041
8 Li :fyzz -0.0052 -0.0239 -0.0875 -0.0919 -0.1447 -0.8923 0.0000
9 F :py -0.9196 0.0542 -0.1398 -0.1245 0.3318 0.0722 -0.0000
10 F :py -0.0698 -0.0081 -0.0538 0.0654 -0.1054 0.0767 0.0000
11 F :py 0.1461 0.0283 -0.0147 0.2945 -0.0608 0.9888 -0.0000
12 F :dyz 0.0097 -0.0005 -0.0006 0.0057 -0.0009 -0.0119 0.0000
13 F :dyz 0.0398 -0.0024 0.0114 -0.0085 0.0206 -0.0401 -0.0000
16 F :fyzz -0.0052 0.0015 0.0031 -0.0042 0.0125 0.0007 -0.0000
Orbital 8 9 10 11
1 Li :py 1.3793 9.3769 17.5757 18.6308
2 Li :py -1.7596 -4.1443 -10.1233 -9.7954
3 Li :py -0.2330 -3.8111 -6.5032 -7.1448
4 Li :dyz 1.8559 1.3107 3.2950 2.4350
5 Li :dyz -0.8024 -0.4852 -0.3469 -0.3963
6 Li :fxxy 0.2246 -0.4032 -0.0794 -0.2960
7 Li :fyyy 0.2246 -0.4032 -0.0794 -0.2960
8 Li :fyzz 0.2626 -0.0333 0.9266 0.2247
9 F :py -0.1782 -0.3712 0.0802 0.5614
10 F :py -0.0196 -0.8298 1.1311 -0.4799
11 F :py -1.0237 -0.6059 -6.2506 -4.4751
12 F :dyz 0.0033 -0.0185 -0.0322 -0.0084
13 F :dyz 0.0694 0.0291 -0.1630 1.3570
14 F :fxxy 0.0044 0.0548 -0.0634 0.0454
15 F :fyyy 0.0044 0.0548 -0.0634 0.0454
16 F :fyzz -0.0062 0.0449 -0.0739 0.0196
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2698 -1.2399 -0.7437 -0.5323 -0.0609 -0.2034
2 Li :dxy 1.1800 0.7607 0.4632 0.2407 0.0410 0.0902
3 Li :fxyz -0.0111 -0.5193 0.8618 -0.3001 0.0250 -0.1181
4 F :dxy -0.0011 -0.0203 0.0063 -0.0007 0.0359 -1.1782
5 F :dxy 0.0246 0.0018 -0.0285 1.1107 -0.0298 0.6848
6 F :fxyz -0.0014 0.0027 0.0019 -0.0183 -1.0005 -0.0350
Total CPU time used in SIRIUS : 0.64 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 17:07:39 2019
Host name : nazare087.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 -26.2699
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.8808
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 : -106.0075823919162588
Iter. 1: Coupled cluster CC2 energy : -106.0072021406353429
Iter. 2: Coupled cluster CC2 energy : -106.0115871907254785
Iter. 3: Coupled cluster CC2 energy : -106.0138571014624063
Iter. 4: Coupled cluster CC2 energy : -106.0139401242110466
Iter. 5: Coupled cluster CC2 energy : -106.0138111376049039
Iter. 6: Coupled cluster CC2 energy : -106.0139275275536477
Iter. 7: Coupled cluster CC2 energy : -106.0139478752084159
Iter. 8: Coupled cluster CC2 energy : -106.0139388703643277
Iter. 9: Coupled cluster CC2 energy : -106.0139391603526349
Iter. 10: Coupled cluster CC2 energy : -106.0139388646133796
Iter. 11: Coupled cluster CC2 energy : -106.0139389081984547
Iter. 12: Coupled cluster CC2 energy : -106.0139388689857327
Iter. 13: Coupled cluster CC2 energy : -106.0139388034859991
Iter. 14: Coupled cluster CC2 energy : -106.0139387414711933
Iter. 15: Coupled cluster CC2 energy : -106.0139387278922385
Iter. 16: Coupled cluster CC2 energy : -106.0139387366178312
CC2 energy converged to within 0.10D-07 is -106.013938736618
Final 2-norm of the CC vector function: 1.06359682D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.7344782808
Total MP2 energy: -106.0075823919
Total CC2 energy: -106.0139387366
+--------------------------------------------+
! 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 0.1435707118 3.9067577990
2 0.1823826747 4.9628850332
3 0.2358451257 6.4176723282
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.870368024856603
@@ 1 2 -105.831556061966765
@@ 1 3 -105.778093610964660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6587 %
Double Excitation Contribution : 9.3413 %
||T1||/||T2|| : 3.1153
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 | | 0.817747 |
| 1 1 | 3 2 | 31 | | -0.405787 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.141174 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.092728 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.159909 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.074180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.190430
Printed all double excitations greater than 0.061127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5587 %
Double Excitation Contribution : 9.4413 %
||T1||/||T2|| : 3.0971
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 | | 0.874245 |
| 1 1 | 3 2 | 31 | | -0.197819 |
| 1 1 | 4 2 | 32 | | 0.279420 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.140749 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.093676 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.085520 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.113553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.190325
Printed all double excitations greater than 0.061453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6471 %
Double Excitation Contribution : 8.3529 %
||T1||/||T2|| : 3.3124
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 | | 0.433545 |
| 1 1 | 3 2 | 31 | | 0.777007 |
| 1 1 | 4 2 | 32 | | 0.256604 |
| 1 1 | 7 2 | 35 | | 0.196395 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.112525 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.079685 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.075704 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | 0.101440 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.066133 |
| 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.064920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.191465
Printed all double excitations greater than 0.057803
--------------------------
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 0.1013763901 2.7585919017
2 0.1801068447 4.9009565495
3 0.2266575069 6.1676645030
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.912562346486837
@@ 1 2 -105.833831891935759
@@ 1 3 -105.787281229766322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9504 %
Double Excitation Contribution (+/-): 0.2715 % / 0.7780 %
||T1||/||T2|| : 9.7097
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 | | 0.732214 |
| 1 1 | 2 2 | 30 | | -0.250954 |
| 1 1 | 3 2 | 31 | | -0.545070 |
| 1 1 | 7 2 | 35 | | -0.209349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.032646 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.021037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2579 %
Double Excitation Contribution (+/-): 0.4211 % / 2.3210 %
||T1||/||T2|| : 5.9556
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 | | 0.870810 |
| 1 1 | 3 2 | 31 | | -0.252100 |
| 1 1 | 4 2 | 32 | | 0.282416 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.085412 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.063281 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.047077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.197239
Printed all double excitations greater than 0.033118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8400 %
Double Excitation Contribution (+/-): 0.4314 % / 2.7286 %
||T1||/||T2|| : 5.5359
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 | | 0.617761 |
| 1 1 | 3 2 | 31 | | 0.703177 |
| 1 1 | 7 2 | 35 | | 0.234590 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.041365 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.110539 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.039677 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.037591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035553
*******************************************************************************
--------------------------
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 0.1774061557 4.8274670637
2 0.2634991388 7.1701763037
3 0.3222498735 8.7688651201
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.836532580927710
@@ 2 2 -105.750439597861075
@@ 2 3 -105.691688863094569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4568 %
Double Excitation Contribution : 10.5432 %
||T1||/||T2|| : 2.9129
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 | | 0.849038 |
| 2 1 | 2 2 | 17 | | -0.404785 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.167100 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.092553 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.119867 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.097344 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.070569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.189163
Printed all double excitations greater than 0.064941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4360 %
Double Excitation Contribution : 10.5640 %
||T1||/||T2|| : 2.9097
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 | | 0.396572 |
| 2 1 | 2 2 | 17 | | 0.826609 |
| 2 1 | 4 2 | 19 | | -0.198197 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.083640 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.088005 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.150097 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.074963 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.128053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.189141
Printed all double excitations greater than 0.065004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7832 %
Double Excitation Contribution : 9.2168 %
||T1||/||T2|| : 3.1384
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 | | 0.939647 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.151468 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.089755 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.111186 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.109277 |
| 2 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.062351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.190560
Printed all double excitations greater than 0.060718
*******************************************************************************
--------------------------
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 0.1773482424 4.8258911630
2 0.2618380127 7.1249747631
3 0.3219779880 8.7614667396
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.836590494215272
@@ 2 2 -105.752100723962570
@@ 2 3 -105.691960748583568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0946 %
Double Excitation Contribution (+/-): 0.4106 % / 2.4947 %
||T1||/||T2|| : 5.7809
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 | | 0.876906 |
| 2 1 | 2 2 | 17 | | -0.432417 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.079201 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.043592 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.059807 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.051198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197073
Printed all double excitations greater than 0.034090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0592 %
Double Excitation Contribution (+/-): 0.4079 % / 2.5329 %
||T1||/||T2|| : 5.7450
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 | | 0.421090 |
| 2 1 | 2 2 | 17 | | 0.854263 |
| 2 1 | 4 2 | 19 | | -0.228604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.043665 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.049457 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.034956 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.070094 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.037878 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.051640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197037
Printed all double excitations greater than 0.034297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4513 %
Double Excitation Contribution (+/-): 0.3875 % / 2.1613 %
||T1||/||T2|| : 6.1835
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 | | 0.974937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.073611 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.041474 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.056070 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.049463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197435
Printed all double excitations greater than 0.031930
*******************************************************************************
--------------------------
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 0.1774061557 4.8274670637
2 0.2634991388 7.1701763037
3 0.3222498735 8.7688651201
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.836532580927710
@@ 3 2 -105.750439597861089
@@ 3 3 -105.691688863094583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4568 %
Double Excitation Contribution : 10.5432 %
||T1||/||T2|| : 2.9129
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 | | 0.849038 |
| 3 1 | 2 2 | 17 | | -0.404785 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.167100 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.092553 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.119867 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.097344 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.070569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.189163
Printed all double excitations greater than 0.064941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4360 %
Double Excitation Contribution : 10.5640 %
||T1||/||T2|| : 2.9097
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 | | 0.396572 |
| 3 1 | 2 2 | 17 | | 0.826609 |
| 3 1 | 4 2 | 19 | | -0.198197 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.083640 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.088005 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.150097 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.074963 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.128053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.189141
Printed all double excitations greater than 0.065004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7832 %
Double Excitation Contribution : 9.2168 %
||T1||/||T2|| : 3.1384
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 | | 0.939647 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.151468 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.089755 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.111186 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.109277 |
| 3 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.062351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.190560
Printed all double excitations greater than 0.060718
*******************************************************************************
--------------------------
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 0.1773482424 4.8258911630
2 0.2618380127 7.1249747631
3 0.3219779880 8.7614667396
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.836590494215272
@@ 3 2 -105.752100723962599
@@ 3 3 -105.691960748583568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0946 %
Double Excitation Contribution (+/-): 0.4106 % / 2.4947 %
||T1||/||T2|| : 5.7809
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 | | 0.876906 |
| 3 1 | 2 2 | 17 | | -0.432417 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.079201 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.043592 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.059807 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.051198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197073
Printed all double excitations greater than 0.034090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0592 %
Double Excitation Contribution (+/-): 0.4079 % / 2.5329 %
||T1||/||T2|| : 5.7450
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 | | 0.421090 |
| 3 1 | 2 2 | 17 | | 0.854263 |
| 3 1 | 4 2 | 19 | | -0.228604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.043665 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.049457 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.034956 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.070094 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.037878 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.051640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197037
Printed all double excitations greater than 0.034297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4513 %
Double Excitation Contribution (+/-): 0.3875 % / 2.1613 %
||T1||/||T2|| : 6.1835
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 | | 0.974937 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.073611 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.041474 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.056070 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.049463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197435
Printed all double excitations greater than 0.031930
*******************************************************************************
--------------------------
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. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3160366759 8.5997954115
2 0.5204587280 14.1624024125
3 0.5217693153 14.1980653084
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.697902060749797
@@ 4 2 -105.493480008636411
@@ 4 3 -105.492169421288835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5072 %
Double Excitation Contribution : 9.4928 %
||T1||/||T2|| : 3.0878
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 | | 0.946253 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.126494 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.094980 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.162524 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.089545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.190270
Printed all double excitations greater than 0.061621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9759 %
Double Excitation Contribution : 11.0241 %
||T1||/||T2|| : 2.8410
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 | | 0.610255 |
| 2 3 | 2 1 | 29 | | -0.259670 |
| 3 2 | 1 1 | 13 | | 0.610108 |
| 3 2 | 2 1 | 14 | | -0.259596 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.108220 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.088393 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.108246 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.088418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.188654
Printed all double excitations greater than 0.066405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0063 %
Double Excitation Contribution : 10.9937 %
||T1||/||T2|| : 2.8454
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 | | 0.612809 |
| 2 3 | 2 1 | 29 | | -0.254133 |
| 3 2 | 1 1 | 13 | | -0.612955 |
| 3 2 | 2 1 | 14 | | 0.254184 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.108972 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.088960 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.066697 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.108945 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.088944 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.066678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.188686
Printed all double excitations greater than 0.066313
*******************************************************************************
--------------------------
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. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3179930573 8.6530312574
2 0.5193986557 14.1335563785
3 0.5219180983 14.2021138988
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.695945679349123
@@ 4 2 -105.494540080915243
@@ 4 3 -105.492020638326011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2641 %
Double Excitation Contribution (+/-): 0.4151 % / 2.3209 %
||T1||/||T2|| : 5.9624
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 | | 0.980993 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.061587 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.050522 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.078588 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.042904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.033081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2635 %
Double Excitation Contribution (+/-): 1.8799 % / 2.8566 %
||T1||/||T2|| : 4.4847
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 | | -0.625610 |
| 2 3 | 2 1 | 29 | | 0.278744 |
| 3 2 | 1 1 | 13 | | -0.625183 |
| 3 2 | 2 1 | 14 | | 0.278556 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.048969 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.055284 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.045188 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.048999 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.055318 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.045223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195206
Printed all double excitations greater than 0.043527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1424 %
Double Excitation Contribution (+/-): 1.9286 % / 2.9290 %
||T1||/||T2|| : 4.4257
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 | | -0.633972 |
| 2 3 | 2 1 | 29 | | 0.261665 |
| 3 2 | 1 1 | 13 | | 0.634141 |
| 3 2 | 2 1 | 14 | | -0.261745 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.049985 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.056378 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.046024 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.049969 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.056360 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.046014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195082
Printed all double excitations greater than 0.044080
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 : -106.0139387366178312
Iter. 1: Coupled cluster CCSD energy : -106.0001592011689837
Iter. 2: Coupled cluster CCSD energy : -106.0035448144815149
Iter. 3: Coupled cluster CCSD energy : -106.0056706546448169
Iter. 4: Coupled cluster CCSD energy : -106.0054080187535561
Iter. 5: Coupled cluster CCSD energy : -106.0053161256761314
Iter. 6: Coupled cluster CCSD energy : -106.0052485011955099
Iter. 7: Coupled cluster CCSD energy : -106.0052066694603212
Iter. 8: Coupled cluster CCSD energy : -106.0051930024392988
Iter. 9: Coupled cluster CCSD energy : -106.0051956252461167
Iter. 10: Coupled cluster CCSD energy : -106.0051933831386890
Iter. 11: Coupled cluster CCSD energy : -106.0051932446907870
Iter. 12: Coupled cluster CCSD energy : -106.0051932553441389
Iter. 13: Coupled cluster CCSD energy : -106.0051927761967079
Iter. 14: Coupled cluster CCSD energy : -106.0051926256618628
Iter. 15: Coupled cluster CCSD energy : -106.0051926315220072
CCSD energy converged to within 0.10D-07 is -106.005192631522
Final 2-norm of the CC vector function: 1.08590044D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.7344782808
Total RSTAR energy: -106.0139387366
Total CCSD energy: -106.0051926315
+--------------------------------------------+
! 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 0.1508810614 4.1056825329
2 0.2006105572 5.4588909492
3 0.2537072689 6.9037259707
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.854311570081677
@@ 1 2 -105.804582074299077
@@ 1 3 -105.751485362628912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5076 %
Double Excitation Contribution : 9.4924 %
||T1||/||T2|| : 3.0878
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 | | 0.762430 |
| 1 1 | 2 2 | 30 | | -0.220830 |
| 1 1 | 3 2 | 31 | | -0.458597 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.104044 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.083488 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.165986 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.069916 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.079165 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.065068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.190271
Printed all double excitations greater than 0.061620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6492 %
Double Excitation Contribution : 7.3508 %
||T1||/||T2|| : 3.5502
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 | | 0.854265 |
| 1 1 | 3 2 | 31 | | -0.245781 |
| 1 1 | 4 2 | 32 | | 0.296812 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.097172 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.061048 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.065352 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.082453 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.065430 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.099333 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.059228 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.064602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.192509
Printed all double excitations greater than 0.054225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2890 %
Double Excitation Contribution : 6.7110 %
||T1||/||T2|| : 3.7284
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 | | 0.543414 |
| 1 1 | 3 2 | 31 | | 0.710785 |
| 1 1 | 4 2 | 32 | | 0.266933 |
| 1 1 | 7 2 | 35 | | 0.208958 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.075651 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.070402 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.057304 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | 0.093722 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.068339 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.055952 |
| 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.089828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.193172
Printed all double excitations greater than 0.051811
--------------------------
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 0.1000812051 2.7233481233
2 0.1933018962 5.2600121654
3 0.2455342234 6.6813260896
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.905111426452706
@@ 1 2 -105.811890735345287
@@ 1 3 -105.759658408123272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1312 %
Double Excitation Contribution (+/-): 0.1723 % / 0.6965 %
||T1||/||T2|| : 10.6817
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 | | 0.701805 |
| 1 1 | 2 2 | 30 | | -0.262917 |
| 1 1 | 3 2 | 31 | | -0.563017 |
| 1 1 | 4 2 | 32 | | -0.210681 |
| 1 1 | 7 2 | 35 | | -0.228528 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.026647 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.021186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9939 %
Double Excitation Contribution (+/-): 0.1910 % / 1.8151 %
||T1||/||T2|| : 6.9892
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 | | 0.840839 |
| 1 1 | 3 2 | 31 | | -0.307476 |
| 1 1 | 4 2 | 32 | | 0.313709 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.059510 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.060448 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.036291 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.032274 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.030811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8105 %
Double Excitation Contribution (+/-): 0.1784 % / 2.0110 %
||T1||/||T2|| : 6.6838
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 | | 0.669815 |
| 1 1 | 3 2 | 31 | | 0.643806 |
| 1 1 | 4 2 | 32 | | 0.213403 |
| 1 1 | 7 2 | 35 | | 0.243799 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.029928 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.086767 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.031117 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.032693 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.043098 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.032597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029594
*******************************************************************************
--------------------------
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 0.1945153820 5.2930327935
2 0.2812071591 7.6520360477
3 0.3352606632 9.1229067168
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.810677249552356
@@ 2 2 -105.723985472464719
@@ 2 3 -105.669931968322317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0830 %
Double Excitation Contribution : 7.9170 %
||T1||/||T2|| : 3.4104
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 | | 0.828777 |
| 2 1 | 2 2 | 17 | | -0.464930 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.112145 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.063436 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.107542 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.082880 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.066428 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.060390 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.066180 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.065334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191920
Printed all double excitations greater than 0.056274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0103 %
Double Excitation Contribution : 7.9897 %
||T1||/||T2|| : 3.3935
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 | | 0.470325 |
| 2 1 | 2 2 | 17 | | 0.797084 |
| 2 1 | 4 2 | 19 | | -0.222019 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.075677 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.069501 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.061176 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.109621 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.058425 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.112054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.191844
Printed all double excitations greater than 0.056532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3195 %
Double Excitation Contribution : 7.6805 %
||T1||/||T2|| : 3.4670
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 | | 0.946261 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.122348 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.072647 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.114844 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.099048 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.070425 |
| 2 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.071978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.192166
Printed all double excitations greater than 0.055428
*******************************************************************************
--------------------------
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 0.1913181135 5.2060306917
2 0.2775027491 7.5512339259
3 0.3320622480 9.0358734120
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.813874518060445
@@ 2 2 -105.727689882390678
@@ 2 3 -105.673130383521354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8845 %
Double Excitation Contribution (+/-): 0.1773 % / 1.9382 %
||T1||/||T2|| : 6.8022
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 | | 0.833873 |
| 2 1 | 2 2 | 17 | | -0.507284 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.054358 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.030648 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.052753 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.041659 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.033055 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.030312 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.031188 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.031762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8592 %
Double Excitation Contribution (+/-): 0.1779 % / 1.9629 %
||T1||/||T2|| : 6.7610
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 | | 0.515043 |
| 2 1 | 2 2 | 17 | | 0.797209 |
| 2 1 | 4 2 | 19 | | -0.249208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.037728 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.032267 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.034738 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.033165 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.051705 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.049799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197848
Printed all double excitations greater than 0.029263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9244 %
Double Excitation Contribution (+/-): 0.1794 % / 1.8962 %
||T1||/||T2|| : 6.8687
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 | | 0.972592 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.061137 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.034805 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.058438 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.047110 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.036360 |
| 2 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | 0.035361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028814
*******************************************************************************
--------------------------
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 0.1945153820 5.2930327935
2 0.2812071591 7.6520360477
3 0.3352606632 9.1229067168
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.810677249552342
@@ 3 2 -105.723985472464719
@@ 3 3 -105.669931968322317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0830 %
Double Excitation Contribution : 7.9170 %
||T1||/||T2|| : 3.4104
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 | | 0.828777 |
| 3 1 | 2 2 | 17 | | -0.464930 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.112145 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.063436 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.107542 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.082880 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.066428 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.060390 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.066180 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.065334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191920
Printed all double excitations greater than 0.056274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0103 %
Double Excitation Contribution : 7.9897 %
||T1||/||T2|| : 3.3935
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 | | 0.470325 |
| 3 1 | 2 2 | 17 | | 0.797084 |
| 3 1 | 4 2 | 19 | | -0.222019 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.075677 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.069501 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.061176 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.109621 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.058425 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.112054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.191844
Printed all double excitations greater than 0.056532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3195 %
Double Excitation Contribution : 7.6805 %
||T1||/||T2|| : 3.4670
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 | | 0.946261 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.122348 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.072647 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.114844 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.099048 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.070425 |
| 3 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.071978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.192166
Printed all double excitations greater than 0.055428
*******************************************************************************
--------------------------
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 0.1913181135 5.2060306917
2 0.2775027491 7.5512339259
3 0.3320622480 9.0358734120
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.813874518060445
@@ 3 2 -105.727689882390692
@@ 3 3 -105.673130383521368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8845 %
Double Excitation Contribution (+/-): 0.1773 % / 1.9382 %
||T1||/||T2|| : 6.8022
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 | | 0.833873 |
| 3 1 | 2 2 | 17 | | -0.507284 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.054358 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.030648 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.052753 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.041659 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.033055 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.030312 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.031188 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.031762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8592 %
Double Excitation Contribution (+/-): 0.1779 % / 1.9629 %
||T1||/||T2|| : 6.7610
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 | | 0.515043 |
| 3 1 | 2 2 | 17 | | 0.797209 |
| 3 1 | 4 2 | 19 | | -0.249208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.037728 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.032267 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.034738 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.033165 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.051705 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.049799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197848
Printed all double excitations greater than 0.029263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9244 %
Double Excitation Contribution (+/-): 0.1794 % / 1.8962 %
||T1||/||T2|| : 6.8687
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 | | 0.972592 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.061137 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.034805 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.058438 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.047110 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.036360 |
| 3 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | 0.035361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028814
*******************************************************************************
--------------------------
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 0.3302379679 8.9862322252
2 0.5722743707 15.5723777748
3 0.5742809418 15.6269793511
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.674954663625158
@@ 4 2 -105.432918260816564
@@ 4 3 -105.430911689746424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3188 %
Double Excitation Contribution : 7.6812 %
||T1||/||T2|| : 3.4668
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 | | 0.954430 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.122454 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.092212 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.075312 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.068338 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.126029 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.070973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.192165
Printed all double excitations greater than 0.055430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9706 %
Double Excitation Contribution : 6.0294 %
||T1||/||T2|| : 3.9478
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 | | 0.581297 |
| 2 3 | 2 1 | 29 | | -0.340959 |
| 3 2 | 1 1 | 13 | | 0.581297 |
| 3 2 | 2 1 | 14 | | -0.340959 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.055073 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.053899 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.055073 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.053899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193877
Printed all double excitations greater than 0.049109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1468 %
Double Excitation Contribution : 5.8532 %
||T1||/||T2|| : 4.0106
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 | | 0.585811 |
| 2 3 | 2 1 | 29 | | -0.335497 |
| 3 2 | 1 1 | 13 | | -0.585811 |
| 3 2 | 2 1 | 14 | | 0.335497 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.055492 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.054315 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.055492 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.054315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194059
Printed all double excitations greater than 0.048387
*******************************************************************************
--------------------------
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 0.3301806387 8.9846722190
2 0.5693497153 15.4927938518
3 0.5740999345 15.6220538919
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.675011992797963
@@ 4 2 -105.435842916261436
@@ 4 3 -105.431092697047518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8417 %
Double Excitation Contribution (+/-): 0.1876 % / 1.9707 %
||T1||/||T2|| : 6.7330
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 | | 0.982594 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.061787 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.047442 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.038906 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | 0.034976 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.063358 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.035511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197830
Printed all double excitations greater than 0.029382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8360 %
Double Excitation Contribution (+/-): 0.6717 % / 1.4923 %
||T1||/||T2|| : 6.7239
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 | | -0.579369 |
| 2 3 | 2 1 | 29 | | 0.363005 |
| 3 2 | 1 1 | 13 | | -0.579370 |
| 3 2 | 2 1 | 14 | | 0.363005 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006702 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.006775 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.006775 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006702 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.022006 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.027785 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.012594 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.015706 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007144 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015614 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.007017 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.009135 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.009786 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.020961 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.027125 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.007812 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.010546 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.018373 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.021525 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.013119 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.017889 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.013411 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.015639 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007219 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009971 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.007856 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.009267 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.005889 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.008786 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.009387 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.011642 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.005959 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.009852 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.011983 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.011648 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.017611 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.006071 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.009285 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | 0.012424 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.018237 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.006543 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.009934 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.012184 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (+) 5249 | 0.008514 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | -0.012232 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007408 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.008963 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.006161 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.007365 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006380 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007622 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007060 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.006512 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007060 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.006512 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.010935 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.006882 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.014740 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.006216 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.022006 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.027785 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.012594 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.015706 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.020961 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.027125 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.007812 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010546 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.018373 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.021525 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | -0.013119 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.017889 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.013411 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.015639 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007219 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009971 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.010935 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.006882 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.014740 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007144 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015614 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.007017 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.011648 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.017611 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.006071 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.009285 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.012424 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.018237 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006543 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.009934 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.012184 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (+) 6539 | 0.008514 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | -0.012232 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007408 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008963 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.006216 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.009135 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009786 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.007856 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.009267 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.006161 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.008786 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.011642 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.005959 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.011983 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.005889 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.007365 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007622 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009387 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.009852 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197824
Printed all double excitations greater than 0.005884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7670 %
Double Excitation Contribution (+/-): 0.6865 % / 1.5465 %
||T1||/||T2|| : 6.6168
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 | | -0.596281 |
| 2 3 | 2 1 | 29 | | 0.342633 |
| 3 2 | 1 1 | 13 | | 0.596281 |
| 3 2 | 2 1 | 14 | | -0.342633 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | -0.007512 |
| 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | 0.007188 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.007512 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | 0.007533 |
| 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | 0.007188 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006926 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006926 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.006926 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006926 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.022704 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.028548 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.013004 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.016143 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.007384 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016101 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.007233 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.008938 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009331 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.021632 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.027839 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.008110 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.010801 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.018936 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.022152 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.013528 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.018356 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.013808 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.016099 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007441 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010261 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.008090 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.009542 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.006294 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.009144 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.009899 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.012002 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.006153 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010314 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012283 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.010881 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.016551 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.008697 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | -0.011753 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.017154 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.006089 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009305 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011431 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (+) 5249 | -0.008099 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | 0.011507 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006932 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008434 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.007065 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006381 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007095 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007274 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.006697 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007274 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006697 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.011672 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.007204 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.015289 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.006960 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.022704 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.028548 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.013004 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.016143 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.021632 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.027839 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.008110 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010801 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.018936 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.022152 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | -0.013528 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.018356 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.013808 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.016099 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007441 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010261 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.011672 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.007204 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.015289 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007384 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016101 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.007233 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.010881 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.016551 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.008697 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.011753 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.017155 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006089 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.009305 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011431 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (+) 6539 | 0.008099 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | -0.011507 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006932 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008434 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.006960 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.008938 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009331 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.008090 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.009542 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.009144 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.012002 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006153 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012283 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.006294 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.007065 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007095 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009899 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010314 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197754
Printed all double excitations greater than 0.005977
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 : -106.0051926315220072
Iter. 1: Coupled cluster CC3 energy : -106.0154971605290797
Iter. 2: Coupled cluster CC3 energy : -106.0146393689638273
Iter. 3: Coupled cluster CC3 energy : -106.0148621731976277
Iter. 4: Coupled cluster CC3 energy : -106.0150241057259564
Iter. 5: Coupled cluster CC3 energy : -106.0150653866221688
Iter. 6: Coupled cluster CC3 energy : -106.0150599388369841
Iter. 7: Coupled cluster CC3 energy : -106.0150716208944317
Iter. 8: Coupled cluster CC3 energy : -106.0150755749043583
Iter. 9: Coupled cluster CC3 energy : -106.0150740340301923
Iter. 10: Coupled cluster CC3 energy : -106.0150745273208344
Iter. 11: Coupled cluster CC3 energy : -106.0150745202478788
CC3 energy converged to within 0.10D-07 is -106.015074520248
Final 2-norm of the CC vector function: 2.98587404D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.7344782808
Total RSTAR energy: -106.0051926315
Total CC3 energy: -106.0150745202
+--------------------------------------------+
! 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= 0.253707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1455757298 3.9613171162
2 0.1981106664 5.3908654607
3 0.2517147953 6.8495080052
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.869498790413061
@@ 1 2 -105.816963853804367
@@ 1 3 -105.763359724985065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6740 %
Double Excitation Contribution : 15.3260 %
||T1||/||T2|| : 2.3505
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 | | 0.735805 |
| 1 1 | 2 2 | 30 | | -0.214012 |
| 1 1 | 3 2 | 31 | | -0.448301 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.143712 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.114391 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.222382 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.079178 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.082229 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.099534 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.083543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.184037
Printed all double excitations greater than 0.078297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7012 %
Double Excitation Contribution : 12.2988 %
||T1||/||T2|| : 2.6704
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 | | 0.828675 |
| 1 1 | 3 2 | 31 | | -0.242268 |
| 1 1 | 4 2 | 32 | | 0.295167 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.140753 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.088242 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.092339 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.115103 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.092790 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.125890 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.075905 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.070731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.187298
Printed all double excitations greater than 0.070139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1383 %
Double Excitation Contribution : 10.8617 %
||T1||/||T2|| : 2.8647
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 | | 0.532120 |
| 1 1 | 3 2 | 31 | | 0.694519 |
| 1 1 | 4 2 | 32 | | 0.258062 |
| 1 1 | 7 2 | 35 | | 0.207038 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.113386 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.093665 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.078768 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | 0.127446 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.092895 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.066816 |
| 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.114566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.188826
Printed all double excitations greater than 0.065914
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= 0.251715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145581 3.961468
2 0.198114 5.390957
3 0.251715 6.849505
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.763359821341510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6740 %
Double Excitation Contribution : 15.3260 %
||T1||/||T2|| : 2.3505
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 | | 0.735809 |
| 1 1 | 2 2 | 30 | | -0.214000 |
| 1 1 | 3 2 | 31 | | -0.448302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.143713 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.114390 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.222383 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.079178 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.082230 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.099534 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.083543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.184037
Printed all double excitations greater than 0.078297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7012 %
Double Excitation Contribution : 12.2988 %
||T1||/||T2|| : 2.6704
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 | | 0.828677 |
| 1 1 | 3 2 | 31 | | -0.242260 |
| 1 1 | 4 2 | 32 | | 0.295170 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.140754 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.088239 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.092339 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.115104 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.092791 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.125890 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.075906 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.070731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.187298
Printed all double excitations greater than 0.070139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1383 %
Double Excitation Contribution : 10.8617 %
||T1||/||T2|| : 2.8647
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 | | 0.532111 |
| 1 1 | 3 2 | 31 | | 0.694524 |
| 1 1 | 4 2 | 32 | | 0.258064 |
| 1 1 | 7 2 | 35 | | 0.207039 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.113385 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.093664 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.078769 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | 0.127447 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.092895 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.066816 |
| 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.114567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.188826
Printed all double excitations greater than 0.065914
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= 0.198114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145712 3.965018
2 0.198201 5.393310
Converged root to diff. -0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.816874009113604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8888 %
Double Excitation Contribution : 15.1112 %
||T1||/||T2|| : 2.3701
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 | | 0.736705 |
| 1 1 | 2 2 | 30 | | -0.214440 |
| 1 1 | 3 2 | 31 | | -0.448769 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.142283 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.113338 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.220474 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.078470 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.081945 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.098908 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.082985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.184270
Printed all double excitations greater than 0.077746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8864 %
Double Excitation Contribution : 12.1136 %
||T1||/||T2|| : 2.6935
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 | | 0.829570 |
| 1 1 | 3 2 | 31 | | -0.242572 |
| 1 1 | 4 2 | 32 | | 0.295280 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.139133 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.087315 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.091389 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.113927 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.091900 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.125156 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.075381 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.070656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.187496
Printed all double excitations greater than 0.069609
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145833 3.968326
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145833 3.968318
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.869241495576162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0768 %
Double Excitation Contribution : 14.9232 %
||T1||/||T2|| : 2.3877
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 | | 0.737461 |
| 1 1 | 2 2 | 30 | | -0.214667 |
| 1 1 | 3 2 | 31 | | -0.449276 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.141018 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.112375 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.218812 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.077851 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.081677 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.098363 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.082507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.184474
Printed all double excitations greater than 0.077261
--------------------------
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= 0.245534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1041573801 2.8342664896
2 0.1930850482 5.2541114330
3 0.2443118165 6.6480627045
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.910917140097965
@@ 1 2 -105.821989472004248
@@ 1 3 -105.770762703796038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8339 %
Double Excitation Contribution (+/-): 0.2314 % / 0.9347 %
||T1||/||T2|| : 9.2065
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 | | 0.701165 |
| 1 1 | 2 2 | 30 | | -0.263819 |
| 1 1 | 3 2 | 31 | | -0.559257 |
| 1 1 | 4 2 | 32 | | -0.214058 |
| 1 1 | 7 2 | 35 | | -0.227834 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.034687 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023828 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.023047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4552 %
Double Excitation Contribution (+/-): 0.2945 % / 3.2503 %
||T1||/||T2|| : 5.2164
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 | | 0.838185 |
| 1 1 | 3 2 | 31 | | -0.293894 |
| 1 1 | 4 2 | 32 | | 0.313772 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.089422 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.087644 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.046713 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.043631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.037655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1254 %
Double Excitation Contribution (+/-): 0.2873 % / 3.5873 %
||T1||/||T2|| : 4.9809
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 | | 0.656975 |
| 1 1 | 3 2 | 31 | | 0.645848 |
| 1 1 | 4 2 | 32 | | 0.211524 |
| 1 1 | 7 2 | 35 | | 0.243228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.041958 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.125720 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.045485 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.041406 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.059324 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.042113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.196087
Printed all double excitations greater than 0.039368
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= 0.244312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104153 2.834160
2 0.193078 5.253913
3 0.244304 6.647854
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.770770385615293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8339 %
Double Excitation Contribution (+/-): 0.2314 % / 0.9347 %
||T1||/||T2|| : 9.2064
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 | | 0.701172 |
| 1 1 | 2 2 | 30 | | -0.263812 |
| 1 1 | 3 2 | 31 | | -0.559255 |
| 1 1 | 4 2 | 32 | | -0.214053 |
| 1 1 | 7 2 | 35 | | -0.227832 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.034687 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023828 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.023047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4552 %
Double Excitation Contribution (+/-): 0.2945 % / 3.2503 %
||T1||/||T2|| : 5.2164
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 | | 0.838188 |
| 1 1 | 3 2 | 31 | | -0.293887 |
| 1 1 | 4 2 | 32 | | 0.313775 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.089422 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.087644 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.046714 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.043631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.037655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1254 %
Double Excitation Contribution (+/-): 0.2873 % / 3.5873 %
||T1||/||T2|| : 4.9809
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 | | 0.656966 |
| 1 1 | 3 2 | 31 | | 0.645855 |
| 1 1 | 4 2 | 32 | | 0.211526 |
| 1 1 | 7 2 | 35 | | 0.243231 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.041957 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.125720 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.045484 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.041406 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.059324 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.042113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.196087
Printed all double excitations greater than 0.039368
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= 0.193078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104103 2.832776
2 0.193108 5.254728
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.821966795717330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8422 %
Double Excitation Contribution (+/-): 0.2296 % / 0.9282 %
||T1||/||T2|| : 9.2396
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 | | 0.701275 |
| 1 1 | 2 2 | 30 | | -0.263775 |
| 1 1 | 3 2 | 31 | | -0.559287 |
| 1 1 | 4 2 | 32 | | -0.213993 |
| 1 1 | 7 2 | 35 | | -0.227784 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.034477 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023785 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.022916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5132 %
Double Excitation Contribution (+/-): 0.2907 % / 3.1961 %
||T1||/||T2|| : 5.2611
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 | | 0.838386 |
| 1 1 | 3 2 | 31 | | -0.294128 |
| 1 1 | 4 2 | 32 | | 0.313814 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.088366 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.086713 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.046444 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.043269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.196482
Printed all double excitations greater than 0.037346
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104013 2.830340
Converged root to diff. 0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.911061436148941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8552 %
Double Excitation Contribution (+/-): 0.2268 % / 0.9179 %
||T1||/||T2|| : 9.2927
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 | | 0.701417 |
| 1 1 | 2 2 | 30 | | -0.263711 |
| 1 1 | 3 2 | 31 | | -0.559361 |
| 1 1 | 4 2 | 32 | | -0.213882 |
| 1 1 | 7 2 | 35 | | -0.227725 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.034139 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023716 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.022706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021399
*******************************************************************************
--------------------------
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= 0.335261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1924402216 5.2365648064
2 0.2791625158 7.5963984740
3 0.3334291973 9.0730699933
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.822634298685557
@@ 2 2 -105.735912004464282
@@ 2 3 -105.681645322993020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4011 %
Double Excitation Contribution : 13.5989 %
||T1||/||T2|| : 2.5206
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 | | 0.799875 |
| 2 1 | 2 2 | 17 | | -0.455287 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.163060 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.090612 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.152378 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.105324 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.087557 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.092124 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.088088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.185904
Printed all double excitations greater than 0.073753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5048 %
Double Excitation Contribution : 13.4952 %
||T1||/||T2|| : 2.5318
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 | | 0.458240 |
| 2 1 | 2 2 | 17 | | 0.770252 |
| 2 1 | 4 2 | 19 | | -0.217177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.093215 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.087989 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.093108 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.083884 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.153881 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.081450 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.150627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.186016
Printed all double excitations greater than 0.073472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3880 %
Double Excitation Contribution : 12.6120 %
||T1||/||T2|| : 2.6323
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 | | 0.919530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.172886 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.100825 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.157261 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.122129 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.089995 |
| 2 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.077702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.186963
Printed all double excitations greater than 0.071027
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= 0.333429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192447 5.236746
2 0.279168 7.596558
3 0.333433 9.073187
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.681641033098629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4012 %
Double Excitation Contribution : 13.5988 %
||T1||/||T2|| : 2.5206
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 | | 0.799873 |
| 2 1 | 2 2 | 17 | | -0.455291 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.163060 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.090612 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.152377 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.105323 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.087557 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.092124 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.088089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.185904
Printed all double excitations greater than 0.073753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5048 %
Double Excitation Contribution : 13.4952 %
||T1||/||T2|| : 2.5318
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 | | 0.458243 |
| 2 1 | 2 2 | 17 | | 0.770252 |
| 2 1 | 4 2 | 19 | | -0.217176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.093215 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.087989 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.093109 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.083885 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.153881 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.081450 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.150626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.186016
Printed all double excitations greater than 0.073472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3879 %
Double Excitation Contribution : 12.6121 %
||T1||/||T2|| : 2.6323
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 | | 0.919531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.172886 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.100825 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.157261 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.122129 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.089995 |
| 2 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.077702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.186963
Printed all double excitations greater than 0.071027
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= 0.279168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192536 5.239164
2 0.279252 7.598821
Converged root to diff. -0.000083 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.735822964521432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6248 %
Double Excitation Contribution : 13.3752 %
||T1||/||T2|| : 2.5449
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 | | 0.800988 |
| 2 1 | 2 2 | 17 | | -0.455754 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.161093 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.089606 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.150735 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.104664 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.086871 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.091264 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.087397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.186145
Printed all double excitations greater than 0.073144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7140 %
Double Excitation Contribution : 13.2860 %
||T1||/||T2|| : 2.5547
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 | | 0.458869 |
| 2 1 | 2 2 | 17 | | 0.771172 |
| 2 1 | 4 2 | 19 | | -0.217331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.092761 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.087470 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.091800 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.082750 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.152346 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.080672 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.149407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.186241
Printed all double excitations greater than 0.072900
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192671 5.242856
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192671 5.242846
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 -105.822403479766081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9389 %
Double Excitation Contribution : 13.0611 %
||T1||/||T2|| : 2.5800
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 | | 0.802592 |
| 2 1 | 2 2 | 17 | | -0.456318 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.158367 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.088207 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.148418 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.103729 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.085869 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.090031 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.086368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.186482
Printed all double excitations greater than 0.072280
*******************************************************************************
--------------------------
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= 0.332062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1903711645 5.1802628986
2 0.2764748816 7.5232642277
3 0.3312780848 9.0145352458
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.824703355786767
@@ 2 2 -105.738599638646349
@@ 2 3 -105.683796435448627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1472 %
Double Excitation Contribution (+/-): 0.2789 % / 3.5739 %
||T1||/||T2|| : 4.9955
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 | | 0.828667 |
| 2 1 | 2 2 | 17 | | -0.499730 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.083043 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.046071 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.077708 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.054466 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.044912 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.046596 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.045066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196109
Printed all double excitations greater than 0.039257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1811 %
Double Excitation Contribution (+/-): 0.2832 % / 3.5358 %
||T1||/||T2|| : 5.0185
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 | | 0.504019 |
| 2 1 | 2 2 | 17 | | 0.794861 |
| 2 1 | 4 2 | 19 | | -0.247364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.048323 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.042722 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.052652 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.048492 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.075983 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.041338 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.071637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196144
Printed all double excitations greater than 0.039084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4226 %
Double Excitation Contribution (+/-): 0.2709 % / 3.3065 %
||T1||/||T2|| : 5.1916
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 | | 0.965407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.089486 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.050171 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.082590 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.060302 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.047546 |
| 2 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | 0.039257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196390
Printed all double excitations greater than 0.037828
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= 0.331278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190366 5.180125
2 0.276470 7.523131
3 0.331274 9.014417
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.683800777139425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1472 %
Double Excitation Contribution (+/-): 0.2789 % / 3.5739 %
||T1||/||T2|| : 4.9955
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 | | 0.828671 |
| 2 1 | 2 2 | 17 | | -0.499723 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.083044 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.046071 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.077708 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.054467 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.044912 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.046595 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.045065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196109
Printed all double excitations greater than 0.039257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1811 %
Double Excitation Contribution (+/-): 0.2832 % / 3.5358 %
||T1||/||T2|| : 5.0185
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 | | 0.504010 |
| 2 1 | 2 2 | 17 | | 0.794865 |
| 2 1 | 4 2 | 19 | | -0.247366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.048324 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.042722 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.052651 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.048491 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.075983 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.041338 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.071637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196144
Printed all double excitations greater than 0.039084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4226 %
Double Excitation Contribution (+/-): 0.2709 % / 3.3065 %
||T1||/||T2|| : 5.1916
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 | | 0.965407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.089486 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.050171 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.082590 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.060302 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.047546 |
| 2 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | 0.039257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196390
Printed all double excitations greater than 0.037828
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= 0.276470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190428 5.181822
2 0.276534 7.524885
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.738540061680993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2203 %
Double Excitation Contribution (+/-): 0.2748 % / 3.5049 %
||T1||/||T2|| : 5.0455
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 | | 0.828905 |
| 2 1 | 2 2 | 17 | | -0.500032 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.081891 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.045472 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.076760 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.054076 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.044509 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.046027 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.044615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196184
Printed all double excitations greater than 0.038883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2485 %
Double Excitation Contribution (+/-): 0.2788 % / 3.4727 %
||T1||/||T2|| : 5.0652
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 | | 0.504513 |
| 2 1 | 2 2 | 17 | | 0.794949 |
| 2 1 | 4 2 | 19 | | -0.247380 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.048024 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.042404 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.051917 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.047898 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.075119 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.040899 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.070884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196213
Printed all double excitations greater than 0.038737
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190524 5.184427
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.824550319048825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3225 %
Double Excitation Contribution (+/-): 0.2690 % / 3.4085 %
||T1||/||T2|| : 5.1178
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 | | 0.829309 |
| 2 1 | 2 2 | 17 | | -0.500326 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.080297 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.044644 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.075431 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.053520 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.043926 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.045214 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.043955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196288
Printed all double excitations greater than 0.038354
*******************************************************************************
--------------------------
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= 0.335261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1924402216 5.2365648064
2 0.2791625158 7.5963984740
3 0.3334291973 9.0730699933
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.822634298685557
@@ 3 2 -105.735912004464296
@@ 3 3 -105.681645322993035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4011 %
Double Excitation Contribution : 13.5989 %
||T1||/||T2|| : 2.5206
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 | | 0.799875 |
| 3 1 | 2 2 | 17 | | -0.455287 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.163060 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.090612 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.152378 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.105324 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.087557 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.092124 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.088088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.185904
Printed all double excitations greater than 0.073753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5048 %
Double Excitation Contribution : 13.4952 %
||T1||/||T2|| : 2.5318
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 | | 0.458240 |
| 3 1 | 2 2 | 17 | | 0.770252 |
| 3 1 | 4 2 | 19 | | -0.217177 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.093215 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.087989 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.093108 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.083884 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.153881 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.081450 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.150627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.186016
Printed all double excitations greater than 0.073472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3880 %
Double Excitation Contribution : 12.6120 %
||T1||/||T2|| : 2.6323
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 | | 0.919530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.172886 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.100825 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.157261 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.122129 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.089995 |
| 3 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.077702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.186963
Printed all double excitations greater than 0.071027
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= 0.333429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192447 5.236746
2 0.279168 7.596558
3 0.333433 9.073187
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.681641033098643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4012 %
Double Excitation Contribution : 13.5988 %
||T1||/||T2|| : 2.5206
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 | | 0.799873 |
| 3 1 | 2 2 | 17 | | -0.455291 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.163060 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.090612 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.152377 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.105323 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.087557 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.092124 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.088089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.185904
Printed all double excitations greater than 0.073753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5048 %
Double Excitation Contribution : 13.4952 %
||T1||/||T2|| : 2.5318
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 | | 0.458243 |
| 3 1 | 2 2 | 17 | | 0.770252 |
| 3 1 | 4 2 | 19 | | -0.217176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.093215 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.087989 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.093109 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.083885 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.153881 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.081450 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.150626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.186016
Printed all double excitations greater than 0.073472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3879 %
Double Excitation Contribution : 12.6121 %
||T1||/||T2|| : 2.6323
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 | | 0.919531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.172886 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.100825 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.157261 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.122129 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.089995 |
| 3 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.077702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.186963
Printed all double excitations greater than 0.071027
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= 0.279168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192536 5.239164
2 0.279252 7.598821
Converged root to diff. -0.000083 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.735822964521461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6248 %
Double Excitation Contribution : 13.3752 %
||T1||/||T2|| : 2.5449
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 | | 0.800988 |
| 3 1 | 2 2 | 17 | | -0.455754 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.161093 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.089606 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.150735 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.104664 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.086871 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.091264 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.087397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.186145
Printed all double excitations greater than 0.073144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7140 %
Double Excitation Contribution : 13.2860 %
||T1||/||T2|| : 2.5547
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 | | 0.458869 |
| 3 1 | 2 2 | 17 | | 0.771172 |
| 3 1 | 4 2 | 19 | | -0.217331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.092761 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.087470 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.091800 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.082750 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.152346 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.080672 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.149407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.186241
Printed all double excitations greater than 0.072900
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192671 5.242856
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192671 5.242846
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 -105.822403479766081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9389 %
Double Excitation Contribution : 13.0611 %
||T1||/||T2|| : 2.5800
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 | | 0.802592 |
| 3 1 | 2 2 | 17 | | -0.456318 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.158367 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.088207 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.148418 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.103729 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.085869 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.090031 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.086368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.186482
Printed all double excitations greater than 0.072280
*******************************************************************************
--------------------------
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= 0.332062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1903711645 5.1802628986
2 0.2764748816 7.5232642277
3 0.3312780848 9.0145352458
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.824703355786767
@@ 3 2 -105.738599638646363
@@ 3 3 -105.683796435448627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1472 %
Double Excitation Contribution (+/-): 0.2789 % / 3.5739 %
||T1||/||T2|| : 4.9955
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 | | 0.828667 |
| 3 1 | 2 2 | 17 | | -0.499730 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.083043 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.046071 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.077708 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.054466 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.044912 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.046596 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.045066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196109
Printed all double excitations greater than 0.039257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1811 %
Double Excitation Contribution (+/-): 0.2832 % / 3.5358 %
||T1||/||T2|| : 5.0185
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 | | 0.504019 |
| 3 1 | 2 2 | 17 | | 0.794861 |
| 3 1 | 4 2 | 19 | | -0.247364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.048323 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.042722 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.052652 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.048492 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.075983 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.041338 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.071637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196144
Printed all double excitations greater than 0.039084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4226 %
Double Excitation Contribution (+/-): 0.2709 % / 3.3065 %
||T1||/||T2|| : 5.1916
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 | | 0.965407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.089486 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.050171 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.082590 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.060302 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.047546 |
| 3 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | 0.039257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196390
Printed all double excitations greater than 0.037828
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= 0.331278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190366 5.180125
2 0.276470 7.523131
3 0.331274 9.014417
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.683800777139425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1472 %
Double Excitation Contribution (+/-): 0.2789 % / 3.5739 %
||T1||/||T2|| : 4.9955
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 | | 0.828671 |
| 3 1 | 2 2 | 17 | | -0.499723 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.083044 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.046071 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.077708 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.054467 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.044912 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.046595 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.045065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196109
Printed all double excitations greater than 0.039257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1811 %
Double Excitation Contribution (+/-): 0.2832 % / 3.5358 %
||T1||/||T2|| : 5.0185
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 | | 0.504010 |
| 3 1 | 2 2 | 17 | | 0.794865 |
| 3 1 | 4 2 | 19 | | -0.247366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.048324 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.042722 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.052651 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.048491 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.075983 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.041338 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.071637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196144
Printed all double excitations greater than 0.039084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4226 %
Double Excitation Contribution (+/-): 0.2709 % / 3.3065 %
||T1||/||T2|| : 5.1916
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 | | 0.965407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.089486 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.050171 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.082590 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.060302 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.047546 |
| 3 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | 0.039257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196390
Printed all double excitations greater than 0.037828
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= 0.276470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190428 5.181822
2 0.276534 7.524885
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.738540061681022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2203 %
Double Excitation Contribution (+/-): 0.2748 % / 3.5049 %
||T1||/||T2|| : 5.0455
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 | | 0.828905 |
| 3 1 | 2 2 | 17 | | -0.500032 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.081891 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.045472 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.076760 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.054076 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.044509 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.046027 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.044615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196184
Printed all double excitations greater than 0.038883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2485 %
Double Excitation Contribution (+/-): 0.2788 % / 3.4727 %
||T1||/||T2|| : 5.0652
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 | | 0.504513 |
| 3 1 | 2 2 | 17 | | 0.794949 |
| 3 1 | 4 2 | 19 | | -0.247380 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.048024 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.042404 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.051917 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.047898 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.075119 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.040899 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.070884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196213
Printed all double excitations greater than 0.038737
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190524 5.184427
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.824550319048825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3225 %
Double Excitation Contribution (+/-): 0.2690 % / 3.4085 %
||T1||/||T2|| : 5.1178
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 | | 0.829309 |
| 3 1 | 2 2 | 17 | | -0.500326 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.080297 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.044644 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.075431 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.053520 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.043926 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.045214 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.043955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196288
Printed all double excitations greater than 0.038354
*******************************************************************************
--------------------------
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= 0.574281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3282514126 8.9321753057
2 0.5559931835 15.1293441351
3 0.5580226985 15.1845700467
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.686823107647498
@@ 4 2 -105.459081336720104
@@ 4 3 -105.457051821751094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1689 %
Double Excitation Contribution : 13.8311 %
||T1||/||T2|| : 2.4960
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 | | 0.922036 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.176624 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.119335 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.100882 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.189263 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.104442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.185654
Printed all double excitations greater than 0.074380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2170 %
Double Excitation Contribution : 15.7830 %
||T1||/||T2|| : 2.3100
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 | | 0.560077 |
| 2 3 | 2 1 | 29 | | -0.311486 |
| 3 2 | 1 1 | 13 | | 0.560077 |
| 3 2 | 2 1 | 14 | | -0.311486 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.129286 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.119452 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.129286 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.119452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.183540
Printed all double excitations greater than 0.079456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3759 %
Double Excitation Contribution : 15.6241 %
||T1||/||T2|| : 2.3239
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 | | 0.564658 |
| 2 3 | 2 1 | 29 | | -0.305431 |
| 3 2 | 1 1 | 13 | | -0.564658 |
| 3 2 | 2 1 | 14 | | 0.305431 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.130508 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.120599 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.130508 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.120599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.183713
Printed all double excitations greater than 0.079055
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= 0.558023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328280 8.932959
2 0.556298 15.137647
3 0.558329 15.192916
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= 0.558329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328279 8.932926
2 0.556295 15.137570
3 0.558327 15.192838
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.456747961921366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2483 %
Double Excitation Contribution : 13.7517 %
||T1||/||T2|| : 2.5044
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 | | 0.922464 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.176001 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.119088 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.100605 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.188497 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.104060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.185740
Printed all double excitations greater than 0.074167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4275 %
Double Excitation Contribution : 15.5725 %
||T1||/||T2|| : 2.3284
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 | | 0.560620 |
| 2 3 | 2 1 | 29 | | -0.312068 |
| 3 2 | 1 1 | 13 | | 0.560620 |
| 3 2 | 2 1 | 14 | | -0.312068 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.127790 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.118245 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.127790 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.118245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.183769
Printed all double excitations greater than 0.078924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5894 %
Double Excitation Contribution : 15.4106 %
||T1||/||T2|| : 2.3429
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 | | 0.565213 |
| 2 3 | 2 1 | 29 | | -0.306021 |
| 3 2 | 1 1 | 13 | | -0.565213 |
| 3 2 | 2 1 | 14 | | 0.306021 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.128998 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.119380 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.128998 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.119380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.183945
Printed all double excitations greater than 0.078513
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= 0.556295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328287 8.933145
2 0.556325 15.138378
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.458749339443941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2483 %
Double Excitation Contribution : 13.7517 %
||T1||/||T2|| : 2.5044
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 | | 0.922464 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.176001 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.119088 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.100605 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.188497 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.104060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.185740
Printed all double excitations greater than 0.074166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4495 %
Double Excitation Contribution : 15.5505 %
||T1||/||T2|| : 2.3304
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 | | 0.560670 |
| 2 3 | 2 1 | 29 | | -0.312145 |
| 3 2 | 1 1 | 13 | | 0.560670 |
| 3 2 | 2 1 | 14 | | -0.312145 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.127623 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.118117 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.127623 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.118117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.183793
Printed all double excitations greater than 0.078868
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328617 8.942119
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328616 8.942097
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 -105.686458482037338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1815 %
Double Excitation Contribution : 12.8185 %
||T1||/||T2|| : 2.6079
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 | | 0.927434 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.168589 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.116069 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.097430 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.073955 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.179330 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.099405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.186742
Printed all double excitations greater than 0.071606
*******************************************************************************
--------------------------
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= 0.574100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3287548328 8.9458740663
2 0.5538292030 15.0704592293
3 0.5576017916 15.1731165887
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.686319687442960
@@ 4 2 -105.461245317255802
@@ 4 3 -105.457472728597921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8731 %
Double Excitation Contribution (+/-): 0.3122 % / 3.8147 %
||T1||/||T2|| : 4.8199
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 | | 0.972722 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.092885 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.062878 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.053307 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.099463 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.054749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.195830
Printed all double excitations greater than 0.040629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6913 %
Double Excitation Contribution (+/-): 3.0789 % / 4.2298 %
||T1||/||T2|| : 3.5612
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 | | -0.576862 |
| 2 3 | 2 1 | 29 | | 0.339717 |
| 3 2 | 1 1 | 13 | | -0.576862 |
| 3 2 | 2 1 | 14 | | 0.339717 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.064241 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.066724 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.057697 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.061662 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.064241 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.066724 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.057697 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.061662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.192553
Printed all double excitations greater than 0.054069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4814 %
Double Excitation Contribution (+/-): 3.1654 % / 4.3532 %
||T1||/||T2|| : 3.5072
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 | | -0.589883 |
| 2 3 | 2 1 | 29 | | 0.321658 |
| 3 2 | 1 1 | 13 | | 0.589883 |
| 3 2 | 2 1 | 14 | | -0.321658 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.066056 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.068408 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.059314 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.063172 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.066056 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.068408 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.059314 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.063172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.192335
Printed all double excitations greater than 0.054840
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= 0.557602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328776 8.946439
2 0.554122 15.078439
3 0.557909 15.181483
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= 0.557909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328778 8.946500
2 0.554126 15.078538
3 0.557913 15.181582
Converged root to diff. -0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.457161629635891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8999 %
Double Excitation Contribution (+/-): 0.3103 % / 3.7898 %
||T1||/||T2|| : 4.8363
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 | | 0.972859 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.092538 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.062725 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.053180 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.099003 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.054506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.195857
Printed all double excitations greater than 0.040497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8225 %
Double Excitation Contribution (+/-): 3.0093 % / 4.1682 %
||T1||/||T2|| : 3.5962
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 | | -0.577050 |
| 2 3 | 2 1 | 29 | | 0.340197 |
| 3 2 | 1 1 | 13 | | -0.577050 |
| 3 2 | 2 1 | 14 | | 0.340197 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.063275 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.065925 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.056919 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.061007 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.063275 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.065925 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.056919 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.061007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.192689
Printed all double excitations greater than 0.053582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6157 %
Double Excitation Contribution (+/-): 3.0937 % / 4.2906 %
||T1||/||T2|| : 3.5415
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 | | -0.590130 |
| 2 3 | 2 1 | 29 | | 0.322111 |
| 3 2 | 1 1 | 13 | | 0.590130 |
| 3 2 | 2 1 | 14 | | -0.322111 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.065066 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.067591 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.058517 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.062502 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.065066 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.067591 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.058517 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.062502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192474
Printed all double excitations greater than 0.054348
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= 0.554126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328790 8.946830
2 0.554179 15.079985
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.460895250639496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9052 %
Double Excitation Contribution (+/-): 0.3100 % / 3.7848 %
||T1||/||T2|| : 4.8396
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 | | 0.972888 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.092466 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.062696 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.053146 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.098919 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.054464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8481 %
Double Excitation Contribution (+/-): 2.9969 % / 4.1550 %
||T1||/||T2|| : 3.6031
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 | | -0.577112 |
| 2 3 | 2 1 | 29 | | 0.340272 |
| 3 2 | 1 1 | 13 | | -0.577112 |
| 3 2 | 2 1 | 14 | | 0.340272 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.063077 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.065748 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.056776 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.060866 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.063077 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.065748 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.056776 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.060866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.192715
Printed all double excitations greater than 0.053486
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329075 8.954585
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329077 8.954632
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.685997848905799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2164 %
Double Excitation Contribution (+/-): 0.2906 % / 3.4930 %
||T1||/||T2|| : 5.0428
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 | | 0.974445 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.088091 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.060925 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.051306 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.093578 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.051714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196180
Printed all double excitations greater than 0.038903
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.7344782808
Total MP2 energy: -106.0075823919
Total CC2 energy: -106.0139387366
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1435707 | 3.90676 | 31510.129 | 90.66 |
| ^1A1 | 2 | 0.1823827 | 4.96289 | 40028.370 | 90.56 |
| ^1A1 | 3 | 0.2358451 | 6.41767 | 51762.022 | 91.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1013764 | 2.75859 | 22249.546 | 98.95 |
| ^3A1 | 2 | 0.1801068 | 4.90096 | 39528.883 | 97.26 |
| ^3A1 | 3 | 0.2266575 | 6.16766 | 49745.572 | 96.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1774062 | 4.82747 | 38936.150 | 89.46 |
| ^1B1 | 2 | 0.2634991 | 7.17018 | 57831.376 | 89.44 |
| ^1B1 | 3 | 0.3222499 | 8.76887 | 70725.672 | 90.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1773482 | 4.82589 | 38923.440 | 97.09 |
| ^3B1 | 2 | 0.2618380 | 7.12497 | 57466.801 | 97.06 |
| ^3B1 | 3 | 0.3219780 | 8.76147 | 70666.000 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1774062 | 4.82747 | 38936.150 | 89.46 |
| ^1B2 | 2 | 0.2634991 | 7.17018 | 57831.376 | 89.44 |
| ^1B2 | 3 | 0.3222499 | 8.76887 | 70725.672 | 90.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1773482 | 4.82589 | 38923.440 | 97.09 |
| ^3B2 | 2 | 0.2618380 | 7.12497 | 57466.801 | 97.06 |
| ^3B2 | 3 | 0.3219780 | 8.76147 | 70666.000 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3160367 | 8.59980 | 69362.032 | 90.51 |
| ^1A2 | 2 | 0.5204587 | 14.16240 | 114227.486 | 88.98 |
| ^1A2 | 3 | 0.5217693 | 14.19807 | 114515.127 | 89.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3179931 | 8.65303 | 69791.408 | 97.26 |
| ^3A2 | 2 | 0.5193987 | 14.13356 | 113994.827 | 95.26 |
| ^3A2 | 3 | 0.5219181 | 14.20211 | 114547.781 | 95.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.8703680249
2 ^1A1 -105.8315560620
3 ^1A1 -105.7780936110
1 ^3A1 -105.9125623465
2 ^3A1 -105.8338318919
3 ^3A1 -105.7872812298
1 ^1B1 -105.8365325809
2 ^1B1 -105.7504395979
3 ^1B1 -105.6916888631
1 ^3B1 -105.8365904942
2 ^3B1 -105.7521007240
3 ^3B1 -105.6919607486
1 ^1B2 -105.8365325809
2 ^1B2 -105.7504395979
3 ^1B2 -105.6916888631
1 ^3B2 -105.8365904942
2 ^3B2 -105.7521007240
3 ^3B2 -105.6919607486
1 ^1A2 -105.6979020607
2 ^1A2 -105.4934800086
3 ^1A2 -105.4921694213
1 ^3A2 -105.6959456793
2 ^3A2 -105.4945400809
3 ^3A2 -105.4920206383
Total SCF energy: -105.7344782808
Total RSTAR energy: -106.0139387366
Total CCSD energy: -106.0051926315
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1508811 | 4.10568 | 33114.565 | 90.51 |
| ^1A1 | 2 | 0.2006106 | 5.45889 | 44028.928 | 92.65 |
| ^1A1 | 3 | 0.2537073 | 6.90373 | 55682.309 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1000812 | 2.72335 | 21965.285 | 99.13 |
| ^3A1 | 2 | 0.1933019 | 5.26001 | 42424.862 | 97.99 |
| ^3A1 | 3 | 0.2455342 | 6.68133 | 53888.533 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1945154 | 5.29303 | 42691.191 | 92.08 |
| ^1B1 | 2 | 0.2812072 | 7.65204 | 61717.837 | 92.01 |
| ^1B1 | 3 | 0.3352607 | 9.12291 | 73581.210 | 92.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1913181 | 5.20603 | 41989.472 | 97.88 |
| ^3B1 | 2 | 0.2775027 | 7.55123 | 60904.813 | 97.86 |
| ^3B1 | 3 | 0.3320622 | 9.03587 | 72879.239 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1945154 | 5.29303 | 42691.191 | 92.08 |
| ^1B2 | 2 | 0.2812072 | 7.65204 | 61717.837 | 92.01 |
| ^1B2 | 3 | 0.3352607 | 9.12291 | 73581.210 | 92.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1913181 | 5.20603 | 41989.472 | 97.88 |
| ^3B2 | 2 | 0.2775027 | 7.55123 | 60904.813 | 97.86 |
| ^3B2 | 3 | 0.3320622 | 9.03587 | 72879.239 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3302380 | 8.98623 | 72478.856 | 92.32 |
| ^1A2 | 2 | 0.5722744 | 15.57238 | 125599.705 | 93.97 |
| ^1A2 | 3 | 0.5742809 | 15.62698 | 126040.097 | 94.15 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3301806 | 8.98467 | 72466.273 | 97.84 |
| ^3A2 | 2 | 0.5693497 | 15.49279 | 124957.818 | 97.84 |
| ^3A2 | 3 | 0.5740999 | 15.62205 | 126000.370 | 97.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.8543115701
2 ^1A1 -105.8045820743
3 ^1A1 -105.7514853626
1 ^3A1 -105.9051114265
2 ^3A1 -105.8118907353
3 ^3A1 -105.7596584081
1 ^1B1 -105.8106772496
2 ^1B1 -105.7239854725
3 ^1B1 -105.6699319683
1 ^3B1 -105.8138745181
2 ^3B1 -105.7276898824
3 ^3B1 -105.6731303835
1 ^1B2 -105.8106772496
2 ^1B2 -105.7239854725
3 ^1B2 -105.6699319683
1 ^3B2 -105.8138745181
2 ^3B2 -105.7276898824
3 ^3B2 -105.6731303835
1 ^1A2 -105.6749546636
2 ^1A2 -105.4329182608
3 ^1A2 -105.4309116897
1 ^3A2 -105.6750119928
2 ^3A2 -105.4358429163
3 ^3A2 -105.4310926970
Total SCF energy: -105.7344782808
Total RSTAR energy: -106.0051926315
Total CC3 energy: -106.0150745202
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1458330 | 3.96832 | 32006.649 | 85.08 |
| ^1A1 | 2 | 0.1982005 | 5.39331 | 43499.984 | 87.89 |
| ^1A1 | 3 | 0.2517147 | 6.84951 | 55244.990 | 89.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1040131 | 2.83034 | 22828.233 | 98.86 |
| ^3A1 | 2 | 0.1931077 | 5.25473 | 42382.246 | 96.51 |
| ^3A1 | 3 | 0.2443041 | 6.64785 | 53618.559 | 96.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1926710 | 5.24285 | 42286.405 | 86.94 |
| ^1B1 | 2 | 0.2792516 | 7.59882 | 61288.632 | 86.71 |
| ^1B1 | 3 | 0.3334335 | 9.07319 | 73180.191 | 87.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1905242 | 5.18443 | 41815.228 | 96.32 |
| ^3B1 | 2 | 0.2765345 | 7.52489 | 60692.298 | 96.25 |
| ^3B1 | 3 | 0.3312737 | 9.01442 | 72706.182 | 96.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1926710 | 5.24285 | 42286.405 | 86.94 |
| ^1B2 | 2 | 0.2792516 | 7.59882 | 61288.632 | 86.71 |
| ^1B2 | 3 | 0.3334335 | 9.07319 | 73180.191 | 87.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1905242 | 5.18443 | 41815.228 | 96.32 |
| ^3B2 | 2 | 0.2765345 | 7.52489 | 60692.298 | 96.25 |
| ^3B2 | 3 | 0.3312737 | 9.01442 | 72706.182 | 96.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3286160 | 8.94210 | 72122.883 | 87.18 |
| ^1A2 | 2 | 0.5563252 | 15.13838 | 122099.263 | 84.45 |
| ^1A2 | 3 | 0.5583266 | 15.19284 | 122538.514 | 84.59 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3290767 | 8.95463 | 72223.980 | 96.22 |
| ^3A2 | 2 | 0.5541793 | 15.07999 | 121628.290 | 92.85 |
| ^3A2 | 3 | 0.5579129 | 15.18158 | 122447.725 | 92.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.8692414956
2 ^1A1 -105.8168740091
3 ^1A1 -105.7633598213
1 ^3A1 -105.9110614361
2 ^3A1 -105.8219667957
3 ^3A1 -105.7707703856
1 ^1B1 -105.8224034798
2 ^1B1 -105.7358229645
3 ^1B1 -105.6816410331
1 ^3B1 -105.8245503190
2 ^3B1 -105.7385400617
3 ^3B1 -105.6838007771
1 ^1B2 -105.8224034798
2 ^1B2 -105.7358229645
3 ^1B2 -105.6816410331
1 ^3B2 -105.8245503190
2 ^3B2 -105.7385400617
3 ^3B2 -105.6838007771
1 ^1A2 -105.6864584820
2 ^1A2 -105.4587493394
3 ^1A2 -105.4567479619
1 ^3A2 -105.6859978489
2 ^3A2 -105.4608952506
3 ^3A2 -105.4571616296
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6524.099 829.027
Date and time (Linux) : Wed Oct 9 17:21:28 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 48 minutes 46 seconds
Total wall time used in DALTON: 13 minutes 49 seconds
Date and time (Linux) : Wed Oct 9 17:21:28 2019
Host name : nazare087.cluster
Reference in New Issue Copy Permalink