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BSE-PES/Data/diatomics/LIF/TZ/lif_lif-18.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:47:49 2019
Host name : nazare065.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ
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
*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 1.800
*******************************************************************
*********** 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 0.48545441 Isotope 1
3 : 0.00000000 0.00000000 -1.31454559 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 -1.3145455933
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4854544067
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 : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.648794 0.000000 1.000000 0.000000
IC 4.648794 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 108711.85 MHz ( 3.626237 cm-1)
@ Nuclear repulsion energy : 15.000000000000 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 0.42545288 1.08139329 3.60713973
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.94 seconds
Total CPU time used in HERMIT: 0.98 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383914 -2.750428 -1.457488 -0.612589 -0.179786
-0.104995
Huckel EWMO eigenvalues for symmetry : 2
-0.743120 -0.116880
Huckel EWMO eigenvalues for symmetry : 3
-0.743120 -0.116880
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:47:49 2019
Host name : nazare065.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
-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 0.32 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.341169832 2.30D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.954552
@ MULPOP Li 0.77; F -0.77;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.546238217 6.95D-01 -2.05D-01 4 1 1 0
Virial theorem: -V/T = 1.987031
@ MULPOP Li 0.27; F -0.27;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.572591091 2.66D-01 -2.64D-02 4 1 1 0
Virial theorem: -V/T = 1.976480
@ MULPOP Li 0.28; F -0.28;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.578574372 7.08D-02 -5.98D-03 4 1 1 0
Virial theorem: -V/T = 1.980608
@ MULPOP Li 0.23; F -0.23;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.579614018 2.09D-02 -1.04D-03 4 1 1 0
Virial theorem: -V/T = 1.980298
@ MULPOP Li 0.23; F -0.23;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -106.579740675 4.55D-03 -1.27D-04 4 1 1 0
Virial theorem: -V/T = 1.980357
@ MULPOP Li 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 7 -106.579745835 8.13D-04 -5.16D-06 4 1 1 0
Virial theorem: -V/T = 1.980376
@ MULPOP Li 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 8 -106.579745943 1.57D-04 -1.08D-07 4 1 1 0
Virial theorem: -V/T = 1.980375
@ MULPOP Li 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 9 -106.579745948 2.58D-05 -4.46D-09 4 1 1 0
Virial theorem: -V/T = 1.980375
@ MULPOP Li 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 10 -106.579745948 3.80D-06 -1.05D-10 4 1 1 0
Virial theorem: -V/T = 1.980375
@ MULPOP Li 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 11 -106.579745948 6.38D-07 -1.92D-12 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.579745947664 6.38D-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 -26.13758763 -2.48828075 -1.38725183 -0.49836466 0.01583673
0.05829825 0.12253107 0.19634780 0.24133688 0.29452359
0.40051718 0.58401423 0.74933469 0.75959399 0.76911557
0.99610502 1.13746998 1.38912687 1.63344642 2.43483972
2.58958143 3.24377785 3.95862544 5.26316500
2 B1 -0.58589038 0.04296047 0.15992273 0.26827194 0.45267248
0.74924658 0.78283234 0.87804645 1.10864983 1.53793834
2.91139802 4.51662601 7.42133624 7.46738125 9.23198582
9.57365013
3 B2 -0.58589038 0.04296047 0.15992273 0.26827194 0.45267248
0.74924658 0.78283234 0.87804645 1.10864983 1.53793834
2.91139802 4.51662601 7.42133624 7.46738125 9.23198582
9.57365013
4 A2 0.24133688 0.75959399 0.76911557 2.58958143 7.42238745
9.12838837
E(LUMO) : 0.01583673 au (symmetry 1)
- E(HOMO) : -0.49836466 au (symmetry 1)
------------------------------------------
gap : 0.51420139 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.588 0.075
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.579745947664
@ Nuclear repulsion: 15.000000000000
@ Electronic energy: -121.579745947664
@ Final gradient norm: 0.000000637916
Date and time (Linux) : Wed Oct 9 16:47:49 2019
Host name : nazare065.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 0.0001 0.9688 0.1859 -0.0212 0.0371 -0.0240 0.0658
2 Li :s 0.0011 0.2585 -0.9260 1.4760 -0.1972 0.0546 1.0188
3 Li :s 0.0046 -0.1010 0.2772 -0.5384 0.4391 -0.1528 0.3405
4 Li :s -0.0001 -0.1298 0.4655 -0.7403 -1.3346 1.0199 -2.8089
5 Li :pz 0.0057 0.0776 -0.6498 1.8257 -0.0632 0.5892 -1.0641
6 Li :pz -0.0033 -0.0455 0.3384 -1.0142 0.0415 -1.0219 -0.4049
7 Li :pz -0.0021 -0.0283 0.2493 -0.6936 0.5550 1.0039 0.9724
8 Li :dxx -0.0004 -0.0067 0.0311 -0.0501 -0.0110 -0.0187 0.0174
9 Li :dyy -0.0004 -0.0067 0.0311 -0.0501 -0.0110 -0.0187 0.0174
10 Li :dzz -0.0001 0.0077 -0.0112 0.0657 -0.0176 0.0288 -0.0257
11 Li :dxx -0.0007 -0.0062 0.0282 -0.0364 0.1027 -0.0726 0.3696
12 Li :dyy -0.0007 -0.0062 0.0282 -0.0364 0.1027 -0.0726 0.3696
13 Li :dzz -0.0005 -0.0074 0.0320 -0.0842 0.0966 -0.1738 0.4986
14 Li :fxxz 0.0001 -0.0006 0.0100 -0.0263 0.0054 0.0229 0.0335
15 Li :fyyz 0.0001 -0.0006 0.0100 -0.0263 0.0054 0.0229 0.0335
16 Li :fzzz 0.0001 0.0028 0.0015 -0.0066 0.0090 0.0231 0.0496
17 F :s 0.9942 -0.0035 0.0004 0.0159 -0.0015 0.0050 -0.0093
18 F :s -0.0185 0.2338 -0.9575 0.0993 0.0200 -0.0314 -0.0352
19 F :s 0.0077 -0.0021 -0.0113 0.0297 -0.0062 0.0058 -0.0096
20 F :s -0.0035 -0.0899 0.1745 -0.5441 0.1100 -0.2148 0.3542
21 F :pz -0.0005 -0.1459 -0.0240 -0.9897 0.0442 -0.0557 -0.0193
22 F :pz 0.0001 0.0201 0.0295 -0.0039 -0.0015 -0.0092 -0.0178
23 F :pz 0.0009 0.0308 -0.0020 0.0041 -0.0338 0.0576 -0.2269
27 F :dxx 0.0031 -0.0019 -0.0129 0.0236 -0.0075 0.0082 -0.0118
28 F :dyy 0.0031 -0.0019 -0.0129 0.0236 -0.0075 0.0082 -0.0118
29 F :dzz 0.0030 0.0103 -0.0211 0.0381 -0.0002 -0.0004 0.0003
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0857 0.0000 0.0305 -0.1660 0.2134 0.0141 0.0000
2 Li :s -0.7169 0.0000 0.4047 0.2636 0.8829 0.2775 0.0000
3 Li :s -0.5317 -0.0000 -1.0823 1.2675 -0.6491 -1.9487 0.0000
4 Li :s 1.4570 -0.0000 -0.9687 1.7998 -1.2389 -0.3553 -0.0000
5 Li :pz 0.7305 0.0000 -2.1614 0.2763 -1.4137 -0.2934 0.0000
6 Li :pz -1.9285 -0.0000 2.5507 0.8572 2.2733 0.4542 -0.0000
7 Li :pz 0.4632 -0.0000 0.2807 -0.4406 0.0798 0.0171 -0.0000
8 Li :dxx 0.1073 0.1325 0.2185 0.0229 -0.4124 0.2943 -0.7074
9 Li :dyy 0.1073 -0.1325 0.2185 0.0229 -0.4124 0.2943 0.7074
10 Li :dzz 0.0264 -0.0000 -0.1176 0.1664 0.0476 0.2300 -0.0000
11 Li :dxx -0.4047 -0.5885 0.0179 -0.7973 0.4937 0.1133 0.4392
12 Li :dyy -0.4047 0.5885 0.0179 -0.7973 0.4937 0.1133 -0.4392
13 Li :dzz 0.2089 0.0000 0.9809 -0.9030 -0.0049 0.4887 -0.0000
14 Li :fxxz 0.0927 0.0177 -0.0272 -0.1219 -0.2977 -0.4588 0.1109
15 Li :fyyz 0.0927 -0.0177 -0.0272 -0.1219 -0.2977 -0.4588 -0.1109
16 Li :fzzz 0.0992 0.0000 -0.0547 -0.1726 -0.3077 0.3472 -0.0000
17 F :s 0.0098 0.0000 -0.0286 0.0210 -0.0016 -0.0135 -0.0000
18 F :s 0.1391 0.0000 -0.2208 0.0984 0.2418 0.0106 -0.0000
19 F :s 0.0688 -0.0000 0.0719 0.0267 -0.1776 -0.0887 0.0000
20 F :s -0.3773 -0.0000 0.1559 -0.7850 1.3632 0.1963 -0.0000
21 F :pz 0.0263 -0.0000 -0.2204 -0.0294 -0.1222 -0.0739 0.0000
22 F :pz -0.0570 0.0000 0.0388 0.0117 0.0958 0.0526 0.0000
23 F :pz -0.0293 -0.0000 -0.4276 0.4893 0.1751 -1.0150 0.0000
24 F :dxx 0.0051 0.0004 0.0098 0.0002 -0.0171 -0.0067 -0.0034
25 F :dyy 0.0051 -0.0004 0.0098 0.0002 -0.0171 -0.0067 0.0034
26 F :dzz 0.0068 0.0000 0.0054 0.0024 -0.0132 -0.0067 -0.0000
27 F :dxx 0.0511 -0.0098 0.0414 0.0353 -0.1452 -0.0835 -0.0071
28 F :dyy 0.0511 0.0098 0.0414 0.0353 -0.1452 -0.0835 0.0071
29 F :dzz 0.0556 -0.0000 0.0799 -0.0046 -0.1215 -0.0451 0.0000
32 F :fzzz 0.0040 -0.0000 -0.0059 0.0003 -0.0107 -0.0026 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.6707 -0.2150 -0.2327 -1.1003 3.0792 1.0484 0.0000
2 Li :px 0.3040 0.6061 2.0336 1.5767 -3.4234 -0.7810 -0.0000
3 Li :px 0.2657 -1.1913 -0.9412 0.0257 -0.5835 -0.3390 -0.0000
4 Li :dxz -0.0516 -0.0259 0.0522 -0.4113 -0.3885 -0.1680 0.0000
5 Li :dxz -0.0062 0.0813 -0.3878 1.1505 0.4099 0.3835 -0.0000
6 Li :fxxx 0.0111 -0.0206 -0.0734 -0.0349 0.2326 -0.1127 -0.2041
7 Li :fxyy 0.0111 -0.0206 -0.0734 -0.0349 0.2326 -0.1127 0.6124
8 Li :fxzz -0.0021 -0.0255 -0.0731 -0.1292 0.1485 0.7773 0.0000
9 F :px -0.8833 0.0591 -0.1318 -0.1884 -0.3046 0.0010 -0.0000
10 F :px -0.0496 0.0004 -0.0446 0.0932 0.1071 -0.0192 0.0000
11 F :px 0.0240 0.0280 -0.0164 0.1052 -0.0626 -0.6984 -0.0000
13 F :dxz 0.0293 -0.0018 0.0097 -0.0038 -0.0282 0.0192 -0.0000
Orbital 8 9 10 11
1 Li :px -0.5098 9.0524 -10.1866 -9.9831
2 Li :px 1.6197 -4.1199 5.9529 5.2119
3 Li :px -0.1851 -3.6527 3.7555 3.8398
4 Li :dxz -1.9335 1.7242 -2.5943 -1.7547
5 Li :dxz 0.6035 -0.4527 -0.0459 0.2516
6 Li :fxxx -0.2373 -0.3775 0.0264 0.1843
7 Li :fxyy -0.2373 -0.3775 0.0264 0.1843
8 Li :fxzz -0.7925 0.2812 -1.0366 -0.3072
9 F :px 0.2338 -0.3755 -0.0663 -0.4022
10 F :px -0.0136 -0.3951 -1.6332 0.1865
11 F :px 1.4701 -1.3500 5.2825 2.8391
12 F :dxz -0.0009 -0.0195 0.0168 0.0027
13 F :dxz -0.0576 0.0148 0.1094 -1.2094
14 F :fxxx -0.0019 0.0284 0.1008 -0.0249
15 F :fxyy -0.0019 0.0284 0.1008 -0.0249
16 F :fxzz 0.0015 0.0257 0.1021 -0.0162
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.6707 -0.2150 -0.2327 -1.1003 3.0792 1.0484 0.0000
2 Li :py 0.3040 0.6061 2.0336 1.5767 -3.4234 -0.7810 -0.0000
3 Li :py 0.2657 -1.1913 -0.9412 0.0257 -0.5835 -0.3390 -0.0000
4 Li :dyz -0.0516 -0.0259 0.0522 -0.4113 -0.3885 -0.1680 0.0000
5 Li :dyz -0.0062 0.0813 -0.3878 1.1505 0.4099 0.3835 -0.0000
6 Li :fxxy 0.0111 -0.0206 -0.0734 -0.0349 0.2326 -0.1127 0.6124
7 Li :fyyy 0.0111 -0.0206 -0.0734 -0.0349 0.2326 -0.1127 -0.2041
8 Li :fyzz -0.0021 -0.0255 -0.0731 -0.1292 0.1485 0.7773 0.0000
9 F :py -0.8833 0.0591 -0.1318 -0.1884 -0.3046 0.0010 0.0000
10 F :py -0.0496 0.0004 -0.0446 0.0932 0.1071 -0.0192 0.0000
11 F :py 0.0240 0.0280 -0.0164 0.1052 -0.0626 -0.6984 -0.0000
13 F :dyz 0.0293 -0.0018 0.0097 -0.0038 -0.0282 0.0192 -0.0000
Orbital 8 9 10 11
1 Li :py -0.5098 9.0524 -10.1866 -9.9831
2 Li :py 1.6197 -4.1199 5.9529 5.2119
3 Li :py -0.1851 -3.6527 3.7555 3.8398
4 Li :dyz -1.9335 1.7242 -2.5943 -1.7547
5 Li :dyz 0.6035 -0.4527 -0.0459 0.2516
6 Li :fxxy -0.2373 -0.3775 0.0264 0.1843
7 Li :fyyy -0.2373 -0.3775 0.0264 0.1843
8 Li :fyzz -0.7925 0.2812 -1.0366 -0.3072
9 F :py 0.2338 -0.3755 -0.0663 -0.4022
10 F :py -0.0136 -0.3951 -1.6332 0.1865
11 F :py 1.4701 -1.3500 5.2825 2.8391
12 F :dyz -0.0009 -0.0195 0.0168 0.0027
13 F :dyz -0.0576 0.0148 0.1094 -1.2094
14 F :fxxy -0.0019 0.0284 0.1008 -0.0249
15 F :fyyy -0.0019 0.0284 0.1008 -0.0249
16 F :fyzz 0.0015 0.0257 0.1021 -0.0162
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2650 -1.4147 -0.3147 -0.4101 -0.0682 0.1549
2 Li :dxy 1.1770 0.8783 0.1631 0.1692 0.0436 -0.0622
3 Li :fxyz -0.0353 0.2217 -0.9808 -0.3151 -0.0018 0.1222
4 F :dxy -0.0008 -0.0068 -0.0178 -0.0061 0.0293 1.1749
5 F :dxy 0.0196 -0.0143 0.0208 1.0946 -0.0104 -0.6626
6 F :fxyz -0.0013 0.0015 -0.0005 -0.0086 -1.0007 0.0310
Total CPU time used in SIRIUS : 0.66 seconds
Total wall time used in SIRIUS : 0.08 seconds
Date and time (Linux) : Wed Oct 9 16:47:49 2019
Host name : nazare065.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster MP2 energy : -106.8898419170255210
Iter. 1: Coupled cluster CC2 energy : -106.8896962172753433
Iter. 2: Coupled cluster CC2 energy : -106.8926500923099496
Iter. 3: Coupled cluster CC2 energy : -106.8935512958424567
Iter. 4: Coupled cluster CC2 energy : -106.8934875932205841
Iter. 5: Coupled cluster CC2 energy : -106.8934826323270215
Iter. 6: Coupled cluster CC2 energy : -106.8935496040744511
Iter. 7: Coupled cluster CC2 energy : -106.8935540123370487
Iter. 8: Coupled cluster CC2 energy : -106.8935504549333189
Iter. 9: Coupled cluster CC2 energy : -106.8935505904117065
Iter. 10: Coupled cluster CC2 energy : -106.8935505211270680
Iter. 11: Coupled cluster CC2 energy : -106.8935504710997861
Iter. 12: Coupled cluster CC2 energy : -106.8935504793247020
CC2 energy converged to within 0.10D-07 is -106.893550479325
Final 2-norm of the CC vector function: 2.69913809D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.5797459477
Total MP2 energy: -106.8898419170
Total CC2 energy: -106.8935504793
+--------------------------------------------+
! 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: 20710
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2079743214 5.6592691642
2 0.2882280151 7.8430832582
3 0.3358756854 9.1396423212
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.685576157971099
@@ 1 2 -106.605322464251202
@@ 1 3 -106.557674793960260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7684 %
Double Excitation Contribution : 7.2316 %
||T1||/||T2|| : 3.5817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.813490 |
| 1 1 | 2 4 | 86 | | -0.273101 |
| 1 1 | 3 4 | 87 | | -0.371122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.074572 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.053899 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.060910 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.053899 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.060910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.192633
Printed all double excitations greater than 0.053783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8117 %
Double Excitation Contribution : 7.1883 %
||T1||/||T2|| : 3.5933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.206967 |
| 1 1 | 2 4 | 86 | | 0.853468 |
| 1 1 | 3 4 | 87 | | -0.276687 |
| 1 1 | 4 4 | 88 | | -0.216665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.093820 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.054276 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.054283 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.058302 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.054283 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.058302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.192678
Printed all double excitations greater than 0.053622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4578 %
Double Excitation Contribution : 7.5422 %
||T1||/||T2|| : 3.5012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.460627 |
| 1 1 | 3 4 | 87 | | 0.798021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.076388 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | 0.059948 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | 0.059948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.192310
Printed all double excitations greater than 0.054926
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2059472702 5.6041102963
2 0.2854684431 7.7679914849
3 0.3349278644 9.1138508019
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.687603209130259
@@ 1 2 -106.608082036230400
@@ 1 3 -106.558622614884612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5394 %
Double Excitation Contribution (+/-): 0.8409 % / 1.6197 %
||T1||/||T2|| : 6.2960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.822441 |
| 1 1 | 2 4 | 86 | | -0.298702 |
| 1 1 | 3 4 | 87 | | -0.379409 |
| 1 1 | 4 4 | 88 | | 0.208453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.036528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197524
Printed all double excitations greater than 0.031373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3049 %
Double Excitation Contribution (+/-): 0.9068 % / 1.7883 %
||T1||/||T2|| : 6.0087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.236851 |
| 1 1 | 2 4 | 86 | | 0.854047 |
| 1 1 | 3 4 | 87 | | -0.290264 |
| 1 1 | 4 4 | 88 | | -0.225715 |
| 1 1 | 6 4 | 90 | | 0.211648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.039981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.032833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0437 %
Double Excitation Contribution (+/-): 0.9927 % / 1.9636 %
||T1||/||T2|| : 5.7295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.477246 |
| 1 1 | 3 4 | 87 | | 0.811863 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.037976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.197022
Printed all double excitations greater than 0.034388
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2809480277 7.6449847240
2 0.3264273750 8.8825407172
3 0.3620488445 9.8518502110
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.612602451654396
@@ 2 2 -106.567123104344560
@@ 2 3 -106.531501634803831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7484 %
Double Excitation Contribution : 7.2516 %
||T1||/||T2|| : 3.5763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.865140 |
| 2 1 | 2 4 | 47 | | -0.394864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059980 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.063502 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.058087 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.062729 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.085761 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.056746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192612
Printed all double excitations greater than 0.053858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3157 %
Double Excitation Contribution : 6.6843 %
||T1||/||T2|| : 3.7364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.815082 |
| 1 2 | 2 1 | 62 | | -0.294752 |
| 1 2 | 3 1 | 63 | | -0.353357 |
| 1 2 | 4 1 | 64 | | 0.204108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | 0.062814 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.053276 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.059391 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.064674 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.070235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.193200
Printed all double excitations greater than 0.051708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7283 %
Double Excitation Contribution : 7.2717 %
||T1||/||T2|| : 3.5710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.394689 |
| 2 1 | 2 4 | 47 | | 0.847760 |
| 2 1 | 4 4 | 49 | | 0.218746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.076944 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.054203 |
| 1 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.061024 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | 0.063690 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | 6661 | 0.054801 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | 6663 | 0.061167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192591
Printed all double excitations greater than 0.053932
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2798895758 7.6161827836
2 0.3241472677 8.8204958425
3 0.3606871407 9.8147963661
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.613660903519801
@@ 2 2 -106.569403211604467
@@ 2 3 -106.532863338589863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2857 %
Double Excitation Contribution (+/-): 0.8742 % / 1.8401 %
||T1||/||T2|| : 5.9868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.878376 |
| 2 1 | 2 4 | 47 | | -0.415464 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.043566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197267
Printed all double excitations greater than 0.032950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7318 %
Double Excitation Contribution (+/-): 0.6982 % / 1.5700 %
||T1||/||T2|| : 6.5642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.820470 |
| 1 2 | 2 1 | 62 | | -0.318147 |
| 1 2 | 3 1 | 63 | | -0.357694 |
| 1 2 | 4 1 | 64 | | 0.230674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | -0.031301 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.032786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197719
Printed all double excitations greater than 0.030121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2466 %
Double Excitation Contribution (+/-): 0.9013 % / 1.8521 %
||T1||/||T2|| : 5.9430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.418474 |
| 2 1 | 2 4 | 47 | | 0.858597 |
| 2 1 | 4 4 | 49 | | 0.234111 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.039121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197227
Printed all double excitations greater than 0.033187
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2809480277 7.6449847240
2 0.3264273750 8.8825407172
3 0.3620488445 9.8518502110
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.612602451654396
@@ 3 2 -106.567123104344546
@@ 3 3 -106.531501634803817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7484 %
Double Excitation Contribution : 7.2516 %
||T1||/||T2|| : 3.5763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.865140 |
| 3 1 | 2 4 | 47 | | -0.394864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.058087 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.062729 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059980 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.063502 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.085761 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.056746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192612
Printed all double excitations greater than 0.053858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3157 %
Double Excitation Contribution : 6.6843 %
||T1||/||T2|| : 3.7364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.815082 |
| 1 3 | 2 1 | 68 | | -0.294752 |
| 1 3 | 3 1 | 69 | | -0.353357 |
| 1 3 | 4 1 | 70 | | 0.204108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.064674 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.070235 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | 0.062814 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.053276 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.059391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.193200
Printed all double excitations greater than 0.051708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7283 %
Double Excitation Contribution : 7.2717 %
||T1||/||T2|| : 3.5710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.394689 |
| 3 1 | 2 4 | 47 | | 0.847760 |
| 3 1 | 4 4 | 49 | | 0.218746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.076944 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.054203 |
| 4 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.054801 |
| 1 1 3 1 | 2 15 1 3 | 68 71 | 6648 | 0.061167 |
| 1 1 3 1 | 15 15 1 3 | 81 71 | 6661 | 0.061024 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | 0.063690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192591
Printed all double excitations greater than 0.053932
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2798895758 7.6161827836
2 0.3241472677 8.8204958425
3 0.3606871407 9.8147963661
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.613660903519801
@@ 3 2 -106.569403211604453
@@ 3 3 -106.532863338589848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2857 %
Double Excitation Contribution (+/-): 0.8742 % / 1.8401 %
||T1||/||T2|| : 5.9868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.878376 |
| 3 1 | 2 4 | 47 | | -0.415464 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.043566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197267
Printed all double excitations greater than 0.032950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7318 %
Double Excitation Contribution (+/-): 0.6982 % / 1.5700 %
||T1||/||T2|| : 6.5642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.820470 |
| 1 3 | 2 1 | 68 | | -0.318147 |
| 1 3 | 3 1 | 69 | | -0.357694 |
| 1 3 | 4 1 | 70 | | 0.230674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.032786 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | -0.031301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197719
Printed all double excitations greater than 0.030121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2466 %
Double Excitation Contribution (+/-): 0.9013 % / 1.8521 %
||T1||/||T2|| : 5.9430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.418474 |
| 3 1 | 2 4 | 47 | | 0.858597 |
| 3 1 | 4 4 | 49 | | 0.234111 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.039121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197227
Printed all double excitations greater than 0.033187
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3970299229 10.8037337762
2 0.3983474836 10.8395864255
3 0.4212638680 11.4631729668
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.496520556377305
@@ 4 2 -106.495202995717904
@@ 4 3 -106.472286611292233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2553 %
Double Excitation Contribution : 6.7447 %
||T1||/||T2|| : 3.7184
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 | 40 | | 0.612332 |
| 2 3 | 2 1 | 41 | | -0.281264 |
| 3 2 | 1 1 | 25 | | 0.612332 |
| 3 2 | 2 1 | 26 | | -0.281264 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.011764 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.011764 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.013605 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.013344 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013344 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.013605 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011179 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012211 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.016362 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017273 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.013940 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.026122 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.046760 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.040313 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.049387 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023619 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.037108 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.028196 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.011995 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.018103 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.011653 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.018723 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.012956 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.019908 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.014130 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.029501 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.027043 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.018886 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.051823 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.012504 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016219 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.031821 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015506 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.021630 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.012777 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.016930 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023619 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.037108 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.028196 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.011653 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.018723 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.012956 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.019908 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.014130 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.029501 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.027043 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.018886 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.023482 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.041527 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.035728 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043257 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.021772 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.032302 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.024996 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.013330 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011179 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.012211 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.023482 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.041527 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.035728 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043257 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.012530 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.020276 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.014816 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.021815 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.016149 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.010952 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.051823 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | 0.012504 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.016219 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.031821 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.015506 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.021630 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.012777 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.016930 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.012530 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.020276 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.014816 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.021815 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.016149 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.010952 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.016362 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017273 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.013940 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.021772 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.032302 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.024996 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.026122 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046760 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.040313 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.049387 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.011995 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.018103 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.013330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.193138
Printed all double excitations greater than 0.010388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4010 %
Double Excitation Contribution : 6.5990 %
||T1||/||T2|| : 3.7622
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 | 40 | | 0.614833 |
| 2 3 | 2 1 | 41 | | -0.277667 |
| 3 2 | 1 1 | 25 | | -0.614833 |
| 3 2 | 2 1 | 26 | | 0.277667 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.052107 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.052107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.193288
Printed all double excitations greater than 0.051377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9389 %
Double Excitation Contribution : 7.0611 %
||T1||/||T2|| : 3.6280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.958893 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.061447 |
| 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.062275 |
| 3 1 2 1 | 1 22 1 2 | 25 50 | 11507 | 0.053645 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | 0.069191 |
| 3 1 2 1 | 6 22 1 2 | 30 50 | 11512 | 0.053326 |
| 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.062275 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.087734 |
| 2 1 3 1 | 1 22 1 2 | 40 50 | 11522 | 0.053645 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | 0.069191 |
| 2 1 3 1 | 6 22 1 2 | 45 50 | 11527 | 0.053326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.192810
Printed all double excitations greater than 0.053146
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3949916679 10.7482700342
2 0.3980903830 10.8325903631
3 0.4217589346 11.4766444126
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.498558811451176
@@ 4 2 -106.495460096289605
@@ 4 3 -106.471791544752918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5624 %
Double Excitation Contribution (+/-): 0.7884 % / 1.6492 %
||T1||/||T2|| : 6.3265
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 | 40 | | 0.615786 |
| 2 3 | 2 1 | 41 | | -0.301979 |
| 3 2 | 1 1 | 25 | | 0.615786 |
| 3 2 | 2 1 | 26 | | -0.301979 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006696 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006832 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006832 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006696 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.007958 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.008206 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008663 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | -0.006826 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.006994 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011327 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022597 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.019951 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024637 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011846 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.018679 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014177 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.006393 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009049 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009675 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.008201 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.006518 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008374 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010193 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007771 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007681 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.013183 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.014778 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.012275 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.013538 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.008477 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.009471 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.024109 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.025943 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.006272 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007662 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008127 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.015215 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.015954 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007458 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007763 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009679 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010844 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.006316 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006412 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.008013 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.008494 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011846 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.018679 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014177 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014725 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.008201 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.006518 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010193 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007681 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.013183 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.014778 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.012275 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.013538 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.008477 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.009471 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010004 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.014725 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019976 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.015622 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.017652 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.019546 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021564 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.010435 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010921 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.015348 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.016264 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011948 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012567 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006809 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007104 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010004 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019976 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.017652 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021564 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.009047 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.007520 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011224 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.008765 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.024109 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.025943 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.006272 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007662 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008127 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.015215 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.015954 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007458 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007763 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009679 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010844 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.006316 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.006412 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.008013 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.008494 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.009047 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.007520 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011224 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.008765 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.007958 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.008206 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008663 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | -0.006826 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.006994 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010921 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.016264 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012567 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011327 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022597 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.019951 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.024637 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.006393 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009049 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.009675 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006809 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007104 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.015622 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.010435 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.015348 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007771 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.019546 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008374 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.006245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4543 %
Double Excitation Contribution (+/-): 0.8194 % / 1.7263 %
||T1||/||T2|| : 6.1872
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 | 40 | | 0.627181 |
| 2 3 | 2 1 | 41 | | -0.285052 |
| 3 2 | 1 1 | 25 | | -0.627181 |
| 3 2 | 2 1 | 26 | | 0.285052 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006836 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.006836 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006836 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006836 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.008126 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.008381 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008848 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | 0.006966 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.007140 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.013173 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023778 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.020596 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025313 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.012122 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.019094 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.014489 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008553 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009155 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.008259 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008457 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009844 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007649 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007118 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.013503 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.015132 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.012578 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.013870 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.008669 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.009684 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.024683 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.026566 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.006407 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007851 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008311 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.015542 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.016302 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007633 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007945 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009896 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011082 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.006456 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006546 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.008176 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.008671 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.012122 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019094 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014489 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.015517 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.008259 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009844 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007118 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.013503 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.015132 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.012578 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.013870 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.008669 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.009684 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.010466 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.015517 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020652 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.016318 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018145 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.020301 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.022041 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010862 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.011145 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.015792 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.016529 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.012259 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.012799 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006458 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006747 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010466 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020652 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018145 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.022041 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.009824 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.007448 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.010934 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.008363 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.024683 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.026566 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.006407 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007851 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008311 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.015542 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.016302 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.007633 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007945 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009896 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011082 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.006456 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006546 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.008176 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.008671 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.009824 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.007448 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010934 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.008363 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.008126 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.008381 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008848 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | -0.006966 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.007140 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.011145 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.016529 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012799 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013173 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023778 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.020596 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025313 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.008553 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.009155 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006458 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006747 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.016318 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.010862 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.015792 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007649 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.020301 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008457 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197438
Printed all double excitations greater than 0.006382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2716 %
Double Excitation Contribution (+/-): 0.9031 % / 1.8253 %
||T1||/||T2|| : 5.9709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.980898 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | -0.035405 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.044799 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | -0.035405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.033036
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -106.8935504793247020
Iter. 1: Coupled cluster CCSD energy : -106.8874725145423525
Iter. 2: Coupled cluster CCSD energy : -106.8903509415083590
Iter. 3: Coupled cluster CCSD energy : -106.8918228246172077
Iter. 4: Coupled cluster CCSD energy : -106.8917037070933418
Iter. 5: Coupled cluster CCSD energy : -106.8916336590039577
Iter. 6: Coupled cluster CCSD energy : -106.8916184967392979
Iter. 7: Coupled cluster CCSD energy : -106.8916092803896731
Iter. 8: Coupled cluster CCSD energy : -106.8916095680803267
Iter. 9: Coupled cluster CCSD energy : -106.8916117536690109
Iter. 10: Coupled cluster CCSD energy : -106.8916118445671799
Iter. 11: Coupled cluster CCSD energy : -106.8916120801677465
Iter. 12: Coupled cluster CCSD energy : -106.8916121811508759
Iter. 13: Coupled cluster CCSD energy : -106.8916121549926999
Iter. 14: Coupled cluster CCSD energy : -106.8916121136975761
Iter. 15: Coupled cluster CCSD energy : -106.8916121110345756
CCSD energy converged to within 0.10D-07 is -106.891612111035
Final 2-norm of the CC vector function: 1.92737760D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.5797459477
Total RSTAR energy: -106.8935504793
Total CCSD energy: -106.8916121110
+--------------------------------------------+
! 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: 20710
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 0.2420230472 6.5857821242
2 0.3255514232 8.8587048564
3 0.3778065307 10.2806386627
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.649589063864894
@@ 1 2 -106.566060687848903
@@ 1 3 -106.513805580378929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4800 %
Double Excitation Contribution : 4.5200 %
||T1||/||T2|| : 4.5961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.796798 |
| 1 1 | 2 4 | 86 | | -0.303464 |
| 1 1 | 3 4 | 87 | | -0.386140 |
| 1 1 | 4 4 | 88 | | 0.229662 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.051745 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | 4645 | -0.044714 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.042855 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.042855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195428
Printed all double excitations greater than 0.042521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6082 %
Double Excitation Contribution : 4.3918 %
||T1||/||T2|| : 4.6658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.235291 |
| 1 1 | 2 4 | 86 | | 0.829832 |
| 1 1 | 3 4 | 87 | | -0.322394 |
| 1 1 | 4 4 | 88 | | -0.236345 |
| 1 1 | 6 4 | 90 | | 0.206728 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.064461 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.046201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195559
Printed all double excitations greater than 0.041913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6179 %
Double Excitation Contribution : 4.3821 %
||T1||/||T2|| : 4.6712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.511555 |
| 1 1 | 3 4 | 87 | | 0.772966 |
| 1 1 | 4 4 | 88 | | -0.212591 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.050308 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | 4647 | -0.044081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.195569
Printed all double excitations greater than 0.041867
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
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 0.2351125084 6.3977367979
2 0.3200400972 8.7087340484
3 0.3758896578 10.2284778993
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.656499602661697
@@ 1 2 -106.571572013802935
@@ 1 3 -106.515722453221400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5137 %
Double Excitation Contribution (+/-): 0.4221 % / 1.0642 %
||T1||/||T2|| : 8.1413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.791838 |
| 1 1 | 2 4 | 86 | | -0.329574 |
| 1 1 | 3 4 | 87 | | -0.397118 |
| 1 1 | 4 4 | 88 | | 0.242386 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.005441 |
| 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | 0.005159 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.009611 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.005860 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | -0.006027 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | -0.007559 |
| 1 1 1 1 | 13 3 4 3 | 97 59 | (+) 4715 | 0.004947 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | 0.006218 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.006580 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.010235 |
| 1 1 1 1 | 3 8 4 3 | 87 64 | (-) 3805 | -0.005140 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.008099 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009744 |
| 1 1 1 1 | 3 15 4 3 | 87 71 | (-) 3812 | -0.005152 |
| 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | 0.006895 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.006582 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.023898 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.008046 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.021680 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.010202 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.012790 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.008916 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.012768 |
| 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | 0.006560 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.009344 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.008696 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.004896 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.005231 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | -0.004957 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.010722 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.010781 |
| 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | 0.006114 |
| 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | -0.007170 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.006737 |
| 1 1 1 1 | 12 4 4 4 | 96 88 | (-) 4648 | -0.006064 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.007824 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.006307 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.008130 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.013301 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.017167 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.012138 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.014722 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | 0.017271 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | 0.021948 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.009026 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.011703 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.015526 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.019316 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.010889 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.013900 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.005092 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.006104 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.006894 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.005065 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.006387 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.006310 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.008693 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.005271 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.005954 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.007663 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.005993 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.006327 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.008972 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.005083 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.006490 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.009101 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.012146 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.008633 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.010702 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.006270 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.004979 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.006556 |
| 2 1 2 1 | 8 4 1 4 | 120 88 | (-) 7228 | 0.005943 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.007824 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.006307 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.008130 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.013301 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.017167 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.012138 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.014722 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | 0.017271 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | 0.021948 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.009026 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.011703 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.015526 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.019316 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.010889 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.013900 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.005092 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.006104 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.006894 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.005065 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.006387 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.006310 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.008693 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.005271 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.005954 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.007663 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.005993 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.006327 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.008972 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.005083 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.006490 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.009101 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.012146 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.008633 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.010702 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.006270 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.004979 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.006556 |
| 3 1 3 1 | 8 4 1 4 | 135 88 | (-) 9133 | 0.005943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.004877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5019 %
Double Excitation Contribution (+/-): 0.4299 % / 1.0682 %
||T1||/||T2|| : 8.1087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.258132 |
| 1 1 | 2 4 | 86 | | 0.810410 |
| 1 1 | 3 4 | 87 | | -0.347586 |
| 1 1 | 4 4 | 88 | | -0.237953 |
| 1 1 | 6 4 | 90 | | 0.266273 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 92 58 | (+) 4244 | 0.005347 |
| 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | -0.009727 |
| 1 1 1 1 | 15 2 4 3 | 99 58 | (-) 4909 | -0.004909 |
| 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.006445 |
| 1 1 1 1 | 18 2 4 3 | 102 58 | (+) 5209 | -0.006243 |
| 1 1 1 1 | 18 2 4 3 | 102 58 | (-) 5209 | -0.007542 |
| 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.006332 |
| 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | -0.006859 |
| 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | 0.010252 |
| 1 1 1 1 | 2 12 4 3 | 86 68 | (-) 3723 | 0.005170 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | -0.008495 |
| 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | 0.009410 |
| 1 1 1 1 | 2 19 4 3 | 86 75 | (-) 3730 | 0.006903 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.013833 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.010942 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.007570 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.010869 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.024424 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.005358 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.007684 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.022243 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.014088 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.013743 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.008329 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.011902 |
| 1 1 1 1 | 20 2 4 4 | 104 86 | (-) 5442 | 0.006657 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.012363 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009747 |
| 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.005111 |
| 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | 0.005972 |
| 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | -0.005645 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.006249 |
| 1 1 1 1 | 12 4 4 4 | 96 88 | (-) 4648 | 0.006387 |
| 1 1 1 1 | 12 6 4 4 | 96 90 | (-) 4650 | -0.006281 |
| 1 1 1 1 | 13 6 4 4 | 97 90 | (-) 4746 | 0.005876 |
| 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | 0.008089 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.004985 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.005856 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | 0.006349 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | 0.007448 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.005493 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.006495 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.006744 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.008001 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.013623 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.016063 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.013677 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.016637 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.015954 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.019599 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | -0.011264 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | -0.013924 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.013776 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.017531 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.012872 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.015604 |
| 2 1 2 1 | 11 2 1 4 | 123 86 | (+) 7589 | 0.005265 |
| 2 1 2 1 | 11 2 1 4 | 123 86 | (-) 7589 | 0.006216 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.006055 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.007244 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.006237 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.006661 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.007600 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.009149 |
| 2 1 2 1 | 7 3 1 4 | 119 87 | (-) 7108 | 0.005181 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.006694 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.008091 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.005184 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.006360 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.006022 |
| 2 1 2 1 | 8 4 1 4 | 120 88 | (-) 7228 | -0.005370 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | 0.005561 |
| 2 1 2 1 | 7 6 1 4 | 119 90 | (-) 7111 | -0.005086 |
| 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | 0.005703 |
| 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | 0.008089 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.004985 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.005856 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | 0.006349 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | 0.007448 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.005493 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.006495 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.006744 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.008001 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.013623 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.016063 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.013677 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.016637 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.015954 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.019599 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | -0.011264 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | -0.013924 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.013776 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.017531 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.012872 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.015604 |
| 3 1 3 1 | 11 2 1 4 | 138 86 | (+) 9539 | 0.005265 |
| 3 1 3 1 | 11 2 1 4 | 138 86 | (-) 9539 | 0.006216 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.006055 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.007244 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.006237 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.006661 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.007600 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.009149 |
| 3 1 3 1 | 7 3 1 4 | 134 87 | (-) 8998 | 0.005181 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.006694 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.008091 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.005184 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.006360 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.006022 |
| 3 1 3 1 | 8 4 1 4 | 135 88 | (-) 9133 | -0.005370 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | 0.005561 |
| 3 1 3 1 | 7 6 1 4 | 134 90 | (-) 9001 | -0.005086 |
| 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | 0.005703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.004896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4318 %
Double Excitation Contribution (+/-): 0.4504 % / 1.1178 %
||T1||/||T2|| : 7.9226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.536950 |
| 1 1 | 3 4 | 87 | | 0.767829 |
| 1 1 | 4 4 | 88 | | -0.218287 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.006375 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | -0.005013 |
| 1 1 1 1 | 6 3 4 3 | 90 59 | (+) 4064 | -0.005178 |
| 1 1 1 1 | 8 3 4 3 | 92 59 | (+) 4245 | 0.005055 |
| 1 1 1 1 | 13 3 4 3 | 97 59 | (+) 4715 | -0.009278 |
| 1 1 1 1 | 16 3 4 3 | 100 59 | (-) 5009 | 0.005639 |
| 1 1 1 1 | 18 3 4 3 | 102 59 | (+) 5210 | -0.005937 |
| 1 1 1 1 | 18 3 4 3 | 102 59 | (-) 5210 | -0.007279 |
| 1 1 1 1 | 3 4 4 3 | 87 60 | (-) 3801 | 0.006096 |
| 1 1 1 1 | 3 6 4 3 | 87 62 | (-) 3803 | -0.006735 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.006942 |
| 1 1 1 1 | 3 8 4 3 | 87 64 | (-) 3805 | 0.009857 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.005694 |
| 1 1 1 1 | 3 13 4 3 | 87 69 | (-) 3810 | -0.008068 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.006251 |
| 1 1 1 1 | 3 15 4 3 | 87 71 | (-) 3812 | 0.009404 |
| 1 1 1 1 | 3 19 4 3 | 87 75 | (-) 3816 | 0.006735 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.009705 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.014939 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.018807 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.005965 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.015283 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.008999 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.009225 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.005514 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.008015 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.009060 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.024517 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | 0.007417 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | -0.021080 |
| 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | 0.010633 |
| 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | -0.012451 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.008503 |
| 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | 0.012363 |
| 1 1 1 1 | 20 3 4 4 | 104 87 | (-) 5443 | 0.006406 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.006652 |
| 1 1 1 1 | 12 4 4 4 | 96 88 | (-) 4648 | 0.005828 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.005395 |
| 2 1 2 1 | 10 3 1 3 | 122 59 | (-) 7440 | 0.007574 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.005490 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.010349 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.011017 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.009777 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.011091 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | 0.012130 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | 0.013242 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.007738 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.009282 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.009680 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.011800 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.008617 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.010230 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (+) 6415 | -0.006753 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.007892 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.013283 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.016440 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.012216 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.014526 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.016281 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.020859 |
| 2 1 2 1 | 7 3 1 4 | 119 87 | (+) 7108 | -0.009129 |
| 2 1 2 1 | 7 3 1 4 | 119 87 | (-) 7108 | -0.011523 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.014789 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.018480 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | 0.010812 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.013709 |
| 2 1 2 1 | 11 3 1 4 | 123 87 | (-) 7590 | 0.005959 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.006224 |
| 2 1 2 1 | 8 4 1 4 | 120 88 | (-) 7228 | -0.005556 |
| 2 1 2 1 | 4 7 1 4 | 116 91 | (-) 6761 | 0.006121 |
| 2 1 2 1 | 8 7 1 4 | 120 91 | (-) 7231 | 0.005520 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.005395 |
| 3 1 3 1 | 10 3 1 3 | 137 59 | (-) 9375 | 0.007574 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.005490 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.010349 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.011017 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.009777 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.011091 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | 0.012130 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | 0.013242 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.007738 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.009282 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.009680 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.011800 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.008617 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.010230 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (+) 8215 | -0.006753 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.007892 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.013283 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.016440 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.012216 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.014526 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.016281 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.020859 |
| 3 1 3 1 | 7 3 1 4 | 134 87 | (+) 8998 | -0.009129 |
| 3 1 3 1 | 7 3 1 4 | 134 87 | (-) 8998 | -0.011523 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.014789 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.018480 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | 0.010812 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.013709 |
| 3 1 3 1 | 11 3 1 4 | 138 87 | (-) 9540 | 0.005959 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.006224 |
| 3 1 3 1 | 8 4 1 4 | 135 88 | (-) 9133 | -0.005556 |
| 3 1 3 1 | 4 7 1 4 | 131 91 | (-) 8606 | 0.006121 |
| 3 1 3 1 | 8 7 1 4 | 135 91 | (-) 9136 | 0.005520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.005009
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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 0.3160971824 8.6014418774
2 0.3520473089 9.5796945839
3 0.3991847728 10.8623702234
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.575514928657157
@@ 2 2 -106.539564802086971
@@ 2 3 -106.492427338234734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6302 %
Double Excitation Contribution : 4.3698 %
||T1||/||T2|| : 4.6781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.829459 |
| 2 1 | 2 4 | 47 | | -0.472292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.043674 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.042601 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.055234 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.045859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.195581
Printed all double excitations greater than 0.041808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5191 %
Double Excitation Contribution : 4.4809 %
||T1||/||T2|| : 4.6171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.797677 |
| 1 2 | 2 1 | 62 | | -0.323735 |
| 1 2 | 3 1 | 63 | | -0.368674 |
| 1 2 | 4 1 | 64 | | 0.234885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.043655 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.044273 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.056583 |
| 1 1 2 1 | 26 8 1 4 | 86 92 | 8640 | 0.049403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195468
Printed all double excitations greater than 0.042336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6358 %
Double Excitation Contribution : 4.3642 %
||T1||/||T2|| : 4.6812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.493011 |
| 2 1 | 2 4 | 47 | | 0.803762 |
| 2 1 | 4 4 | 49 | | 0.247786 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.051137 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.044024 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | 0.045115 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | 6663 | 0.042284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195587
Printed all double excitations greater than 0.041782
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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 0.3139358058 8.5426278282
2 0.3469124056 9.4399667565
3 0.3972541182 10.8098344389
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.577676305258137
@@ 2 2 -106.544699705414700
@@ 2 3 -106.494357992851690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5079 %
Double Excitation Contribution (+/-): 0.4055 % / 1.0867 %
||T1||/||T2|| : 8.1251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.828884 |
| 2 1 | 2 4 | 47 | | -0.494266 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.027594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6015 %
Double Excitation Contribution (+/-): 0.3453 % / 1.0532 %
||T1||/||T2|| : 8.3966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.790668 |
| 1 2 | 2 1 | 62 | | -0.347178 |
| 1 2 | 3 1 | 63 | | -0.371950 |
| 1 2 | 4 1 | 64 | | 0.267240 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.026257 |
| 1 1 2 1 | 26 8 1 4 | 86 92 | (-) 8640 | -0.024023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4768 %
Double Excitation Contribution (+/-): 0.4263 % / 1.0969 %
||T1||/||T2|| : 8.0405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.521792 |
| 2 1 | 2 4 | 47 | | 0.798924 |
| 2 1 | 4 4 | 49 | | 0.261584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.025524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.024684
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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 0.3160971824 8.6014418774
2 0.3520473089 9.5796945839
3 0.3991847728 10.8623702234
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.575514928657157
@@ 3 2 -106.539564802086957
@@ 3 3 -106.492427338234748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6302 %
Double Excitation Contribution : 4.3698 %
||T1||/||T2|| : 4.6781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.829459 |
| 3 1 | 2 4 | 47 | | -0.472292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.042601 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.043674 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.055234 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.045859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.195581
Printed all double excitations greater than 0.041808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5191 %
Double Excitation Contribution : 4.4809 %
||T1||/||T2|| : 4.6171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.797677 |
| 1 3 | 2 1 | 68 | | -0.323735 |
| 1 3 | 3 1 | 69 | | -0.368674 |
| 1 3 | 4 1 | 70 | | 0.234885 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.044273 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.056583 |
| 3 1 1 1 | 13 18 1 4 | 13 102 | 9507 | 0.049403 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.043655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195468
Printed all double excitations greater than 0.042336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6358 %
Double Excitation Contribution : 4.3642 %
||T1||/||T2|| : 4.6812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.493011 |
| 3 1 | 2 4 | 47 | | 0.803762 |
| 3 1 | 4 4 | 49 | | 0.247786 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.051137 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.044024 |
| 1 1 3 1 | 2 15 1 3 | 68 71 | 6648 | 0.042284 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | 0.045115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195587
Printed all double excitations greater than 0.041782
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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 0.3139358058 8.5426278282
2 0.3469124056 9.4399667565
3 0.3972541182 10.8098344389
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.577676305258137
@@ 3 2 -106.544699705414686
@@ 3 3 -106.494357992851704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5079 %
Double Excitation Contribution (+/-): 0.4055 % / 1.0867 %
||T1||/||T2|| : 8.1251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.828884 |
| 3 1 | 2 4 | 47 | | -0.494266 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.027594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6015 %
Double Excitation Contribution (+/-): 0.3453 % / 1.0532 %
||T1||/||T2|| : 8.3966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.790668 |
| 1 3 | 2 1 | 68 | | -0.347178 |
| 1 3 | 3 1 | 69 | | -0.371950 |
| 1 3 | 4 1 | 70 | | 0.267240 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.026257 |
| 3 1 1 1 | 13 18 1 4 | 13 102 | (-) 9507 | -0.024023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4768 %
Double Excitation Contribution (+/-): 0.4263 % / 1.0969 %
||T1||/||T2|| : 8.0405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.521792 |
| 3 1 | 2 4 | 47 | | 0.798924 |
| 3 1 | 4 4 | 49 | | 0.261584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.025524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.024684
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
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 0.4250891501 11.5672641881
2 0.4266302752 11.6092003354
3 0.4560758667 12.4104556382
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.466522960890700
@@ 4 2 -106.464981835786872
@@ 4 3 -106.435536244315401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6757 %
Double Excitation Contribution : 4.3243 %
||T1||/||T2|| : 4.7037
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 | 40 | | 0.589425 |
| 2 3 | 2 1 | 41 | | -0.330835 |
| 3 2 | 1 1 | 25 | | 0.589425 |
| 3 2 | 2 1 | 26 | | -0.330835 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.012370 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.012370 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014232 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014117 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014117 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014232 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.009022 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.009909 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.013380 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.014411 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011311 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.015855 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.031102 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.028395 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.038829 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.020259 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.034294 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.025710 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.008801 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.015590 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.010197 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.016547 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.012554 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.019282 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.015726 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.010080 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.013566 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.013799 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.009400 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.031469 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.009002 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.023436 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012360 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.016481 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.008579 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.013081 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.020259 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.034294 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.025710 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008801 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.010197 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.016547 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.012554 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.019282 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.015726 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.010080 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.013566 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.013799 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.009400 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.013743 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.025887 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.023410 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.031057 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.016811 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.026443 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.020246 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.012710 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.008493 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.009022 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.009909 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.013743 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025887 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.023410 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.031057 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.010803 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.018886 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.015286 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.022970 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010107 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019761 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013084 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.031469 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.009002 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.023436 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.012360 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.016481 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.008579 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.013081 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.010803 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.018886 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.015286 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.022970 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.010107 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019761 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.013084 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.013380 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.014411 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011311 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.016811 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.026443 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.020246 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.015855 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.031102 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.028395 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.038829 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.015590 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.012710 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.008493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195628
Printed all double excitations greater than 0.008318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8519 %
Double Excitation Contribution : 4.1481 %
||T1||/||T2|| : 4.8070
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 | 40 | | 0.591947 |
| 2 3 | 2 1 | 41 | | -0.328132 |
| 3 2 | 1 1 | 25 | | -0.591947 |
| 3 2 | 2 1 | 26 | | 0.328132 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.012430 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.012430 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014321 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014321 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014321 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014321 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.008993 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.009938 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.013397 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.014467 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011343 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.013589 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.029877 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.028040 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.038510 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.020251 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.034253 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.025728 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.008797 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.015487 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.009744 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.015832 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.012226 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.018824 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.008174 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.015719 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.010101 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.013646 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.013868 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.009470 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.031618 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.009027 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.023534 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012408 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.016558 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.008609 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.013134 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.020251 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.034253 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.025728 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008797 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.009744 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.015832 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.012226 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.018824 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.008174 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.015719 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.010101 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.013646 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.013868 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.009470 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.013589 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.025732 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.023369 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.031075 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.016865 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.026591 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.020371 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012615 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.008436 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.008993 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.009938 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.013589 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025732 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.023369 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.031075 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.015832 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.014091 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.021834 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.009813 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019254 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.012795 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.031618 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.009027 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.023534 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.012408 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.016558 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.008609 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.013134 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.015832 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.014091 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.021834 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.009813 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019254 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.012795 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.013397 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.014467 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011343 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.016865 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.026591 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.020371 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.013589 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029877 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.028040 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.038510 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.015487 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.012615 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.008436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195808
Printed all double excitations greater than 0.008147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5845 %
Double Excitation Contribution : 4.4155 %
||T1||/||T2|| : 4.6527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.970789 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.053562 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | 0.051190 |
| 3 1 2 1 | 6 22 1 2 | 30 50 | 11512 | 0.045524 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.062952 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | 0.051190 |
| 2 1 3 1 | 6 22 1 2 | 45 50 | 11527 | 0.045524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195535
Printed all double excitations greater than 0.042026
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
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 0.4213357037 11.4651277156
2 0.4261387984 11.5958265700
3 0.4563517131 12.4179617988
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.470276407302876
@@ 4 2 -106.465473312634046
@@ 4 3 -106.435260397979548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6316 %
Double Excitation Contribution (+/-): 0.3449 % / 1.0235 %
||T1||/||T2|| : 8.4899
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 | 40 | | 0.581511 |
| 2 3 | 2 1 | 41 | | -0.353431 |
| 3 2 | 1 1 | 25 | | 0.581511 |
| 3 2 | 2 1 | 26 | | -0.353431 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006092 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006092 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006924 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007026 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007026 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006924 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.004883 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.005425 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006586 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007103 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.005578 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006597 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014569 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.013711 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018904 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009950 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.016895 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.012682 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007189 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008439 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006670 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.005919 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.006413 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.009529 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.006838 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008265 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.005380 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.005828 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.006759 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.005897 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.006853 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.004684 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.013456 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.015555 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.010111 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.011581 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.005081 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006084 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006602 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008135 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.005509 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006463 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009950 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.016895 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012682 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007503 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006670 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.005919 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009529 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008265 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.005380 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.005828 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.006759 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.005897 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.006853 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.004684 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.005277 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.007503 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011831 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.008856 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.011187 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.011966 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015009 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007038 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008233 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010653 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012987 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008364 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.009964 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.005997 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006843 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.004883 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.005277 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011831 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.011187 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.015009 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008305 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.007557 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011637 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005356 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010503 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007038 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.013456 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.015555 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010111 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011581 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.005081 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006084 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006602 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008135 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.005509 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.006463 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008305 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.007557 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011637 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.005356 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010503 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.007038 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005425 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006586 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007103 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005578 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008233 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.012987 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009964 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006597 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014569 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.013711 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.018904 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007189 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008439 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.005997 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006843 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.008856 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007038 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.010653 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006838 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.011966 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.006413 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.004679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5669 %
Double Excitation Contribution (+/-): 0.3582 % / 1.0749 %
||T1||/||T2|| : 8.2934
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 | 40 | | 0.598444 |
| 2 3 | 2 1 | 41 | | -0.334957 |
| 3 2 | 1 1 | 25 | | -0.598444 |
| 3 2 | 2 1 | 26 | | 0.334957 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006294 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006294 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007161 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007161 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007161 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007161 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.005029 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.005594 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006789 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.007314 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | 0.004798 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.005734 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.007961 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.015688 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.014363 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.019676 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.010287 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017447 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.013085 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.006706 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007911 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.006581 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.005674 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006520 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009181 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006868 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007731 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.004986 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.005981 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.006927 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.006056 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.007036 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.004791 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.013825 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.015987 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.010380 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.011898 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.005237 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006269 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006794 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008368 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.005653 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006640 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010287 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.017447 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013085 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.008055 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006581 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.005674 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009181 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007731 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.004986 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.005981 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.006927 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.006056 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.007036 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.004791 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.005527 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.008055 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.012305 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.009385 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.011588 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.012636 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.015462 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.007454 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008477 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011169 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013296 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.008737 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.010214 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.005628 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006447 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.005029 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.005527 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012305 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.011588 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.015462 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.005309 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.009316 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.007670 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011509 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005142 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010097 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.006708 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013825 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.015987 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.010380 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.011898 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.005237 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.006269 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.006794 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.008368 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.005653 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006640 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.005309 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.009316 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.007670 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011509 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.005142 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010097 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.006708 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005594 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006789 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007314 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | -0.004798 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005734 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008477 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013296 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010214 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.007961 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015688 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.014363 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.019676 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.006706 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.007911 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.005628 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006447 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.009385 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007454 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011169 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006868 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.012636 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.006520 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.004788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4287 %
Double Excitation Contribution (+/-): 0.4440 % / 1.1273 %
||T1||/||T2|| : 7.9146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.985144 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.027048 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | -0.026080 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.031783 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | -0.026080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.025070
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -106.8916121110345756
Iter. 1: Coupled cluster CC3 energy : -106.9001368941372334
Iter. 2: Coupled cluster CC3 energy : -106.8996545127460536
Iter. 3: Coupled cluster CC3 energy : -106.8997552585682058
Iter. 4: Coupled cluster CC3 energy : -106.8998038908592321
Iter. 5: Coupled cluster CC3 energy : -106.8998130986248611
Iter. 6: Coupled cluster CC3 energy : -106.8998077346589639
Iter. 7: Coupled cluster CC3 energy : -106.8998099630628502
Iter. 8: Coupled cluster CC3 energy : -106.8998105878956437
Iter. 9: Coupled cluster CC3 energy : -106.8998102944137685
Iter. 10: Coupled cluster CC3 energy : -106.8998103632988972
Iter. 11: Coupled cluster CC3 energy : -106.8998103687488026
CC3 energy converged to within 0.10D-07 is -106.899810368749
Final 2-norm of the CC vector function: 7.82538549D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.5797459477
Total RSTAR energy: -106.8916121110
Total CC3 energy: -106.8998103687
+--------------------------------------------+
! 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: 20710
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= 0.377807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2402103301 6.5364555832
2 0.3245755378 8.8321496641
3 0.3765773523 10.2471910182
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.659600038660273
@@ 1 2 -106.575234830953946
@@ 1 3 -106.523233016450448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6959 %
Double Excitation Contribution : 8.3041 %
||T1||/||T2|| : 3.3230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.781385 |
| 1 1 | 2 4 | 86 | | -0.291978 |
| 1 1 | 3 4 | 87 | | -0.384438 |
| 1 1 | 4 4 | 88 | | 0.219905 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.080961 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.063580 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.063580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.191516
Printed all double excitations greater than 0.057634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2320 %
Double Excitation Contribution : 7.7680 %
||T1||/||T2|| : 3.4458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.220675 |
| 1 1 | 2 4 | 86 | | 0.815848 |
| 1 1 | 3 4 | 87 | | -0.318341 |
| 1 1 | 4 4 | 88 | | -0.236191 |
| 1 1 | 6 4 | 90 | | 0.203476 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.098341 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.056790 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.058669 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.058669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.192075
Printed all double excitations greater than 0.055742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1507 %
Double Excitation Contribution : 7.8493 %
||T1||/||T2|| : 3.4264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.504048 |
| 1 1 | 3 4 | 87 | | 0.757039 |
| 1 1 | 4 4 | 88 | | -0.204496 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.057606 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.076478 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | 0.059800 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | 0.059800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.191990
Printed all double excitations greater than 0.056033
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= 0.376577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240209 6.536421
2 0.324573 8.832073
3 0.376575 10.247114
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.523235833856731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6959 %
Double Excitation Contribution : 8.3041 %
||T1||/||T2|| : 3.3230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.781387 |
| 1 1 | 2 4 | 86 | | -0.291978 |
| 1 1 | 3 4 | 87 | | -0.384436 |
| 1 1 | 4 4 | 88 | | 0.219904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.080962 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.063580 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.063580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.191516
Printed all double excitations greater than 0.057634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2320 %
Double Excitation Contribution : 7.7680 %
||T1||/||T2|| : 3.4458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.220676 |
| 1 1 | 2 4 | 86 | | 0.815848 |
| 1 1 | 3 4 | 87 | | -0.318337 |
| 1 1 | 4 4 | 88 | | -0.236192 |
| 1 1 | 6 4 | 90 | | 0.203476 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.098341 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.056790 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.058669 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.058669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.192075
Printed all double excitations greater than 0.055742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1507 %
Double Excitation Contribution : 7.8493 %
||T1||/||T2|| : 3.4264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.504044 |
| 1 1 | 3 4 | 87 | | 0.757042 |
| 1 1 | 4 4 | 88 | | -0.204496 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.057605 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.076478 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | 0.059800 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | 0.059800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.191990
Printed all double excitations greater than 0.056033
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= 0.324573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240259 6.537768
2 0.324593 8.832623
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.575217424589511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8463 %
Double Excitation Contribution : 8.1537 %
||T1||/||T2|| : 3.3562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.781988 |
| 1 1 | 2 4 | 86 | | -0.292466 |
| 1 1 | 3 4 | 87 | | -0.384553 |
| 1 1 | 4 4 | 88 | | 0.220246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.079941 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.062953 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.062953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.191673
Printed all double excitations greater than 0.057109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3567 %
Double Excitation Contribution : 7.6433 %
||T1||/||T2|| : 3.4761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.221108 |
| 1 1 | 2 4 | 86 | | 0.816363 |
| 1 1 | 3 4 | 87 | | -0.318616 |
| 1 1 | 4 4 | 88 | | -0.236206 |
| 1 1 | 6 4 | 90 | | 0.203550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.097220 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.056559 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.058105 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.058105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.192205
Printed all double excitations greater than 0.055293
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240320 6.539437
Converged root to diff. -0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.659490476348523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0599 %
Double Excitation Contribution : 7.9401 %
||T1||/||T2|| : 3.4050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.782830 |
| 1 1 | 2 4 | 86 | | -0.292917 |
| 1 1 | 3 4 | 87 | | -0.384828 |
| 1 1 | 4 4 | 88 | | 0.220858 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.078457 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.062035 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.062035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.191896
Printed all double excitations greater than 0.056356
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
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= 0.375890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2355014204 6.4083196320
2 0.3202731163 8.7150748208
3 0.3750919775 10.2067719127
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.664308948367065
@@ 1 2 -106.579537252409409
@@ 1 3 -106.524718391290833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2763 %
Double Excitation Contribution (+/-): 0.8447 % / 1.8790 %
||T1||/||T2|| : 5.9762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.789355 |
| 1 1 | 2 4 | 86 | | -0.321910 |
| 1 1 | 3 4 | 87 | | -0.396861 |
| 1 1 | 4 4 | 88 | | 0.237929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.038403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2077 %
Double Excitation Contribution (+/-): 0.8643 % / 1.9279 %
||T1||/||T2|| : 5.9003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.245659 |
| 1 1 | 2 4 | 86 | | 0.810757 |
| 1 1 | 3 4 | 87 | | -0.339711 |
| 1 1 | 4 4 | 88 | | -0.242211 |
| 1 1 | 6 4 | 90 | | 0.259864 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.037892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197188
Printed all double excitations greater than 0.033420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0038 %
Double Excitation Contribution (+/-): 0.9292 % / 2.0670 %
||T1||/||T2|| : 5.6900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.529426 |
| 1 1 | 3 4 | 87 | | 0.765326 |
| 1 1 | 4 4 | 88 | | -0.213979 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.038179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.034619
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= 0.375092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235493 6.408099
2 0.320265 8.714857
3 0.375084 10.206544
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 -106.524726750418068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2763 %
Double Excitation Contribution (+/-): 0.8447 % / 1.8790 %
||T1||/||T2|| : 5.9762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.789359 |
| 1 1 | 2 4 | 86 | | -0.321905 |
| 1 1 | 3 4 | 87 | | -0.396860 |
| 1 1 | 4 4 | 88 | | 0.237926 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.038403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197257
Printed all double excitations greater than 0.033007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2078 %
Double Excitation Contribution (+/-): 0.8643 % / 1.9279 %
||T1||/||T2|| : 5.9003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.245654 |
| 1 1 | 2 4 | 86 | | 0.810759 |
| 1 1 | 3 4 | 87 | | -0.339706 |
| 1 1 | 4 4 | 88 | | -0.242213 |
| 1 1 | 6 4 | 90 | | 0.259865 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.037893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197188
Printed all double excitations greater than 0.033420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0038 %
Double Excitation Contribution (+/-): 0.9292 % / 2.0670 %
||T1||/||T2|| : 5.6900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.529422 |
| 1 1 | 3 4 | 87 | | 0.765329 |
| 1 1 | 4 4 | 88 | | -0.213980 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.038179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.034619
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= 0.320265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235462 6.407249
2 0.320249 8.714416
Converged root to diff. 0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.579561470098966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3245 %
Double Excitation Contribution (+/-): 0.8271 % / 1.8484 %
||T1||/||T2|| : 6.0313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.789501 |
| 1 1 | 2 4 | 86 | | -0.322210 |
| 1 1 | 3 4 | 87 | | -0.396830 |
| 1 1 | 4 4 | 88 | | 0.238042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.037867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197306
Printed all double excitations greater than 0.032714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2597 %
Double Excitation Contribution (+/-): 0.8463 % / 1.8940 %
||T1||/||T2|| : 5.9575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.246133 |
| 1 1 | 2 4 | 86 | | 0.810830 |
| 1 1 | 3 4 | 87 | | -0.340003 |
| 1 1 | 4 4 | 88 | | -0.242099 |
| 1 1 | 6 4 | 90 | | 0.259898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.037432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197241
Printed all double excitations greater than 0.033108
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235422 6.406147
Converged root to diff. 0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.664388773283235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3912 %
Double Excitation Contribution (+/-): 0.8028 % / 1.8060 %
||T1||/||T2|| : 6.1100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.789646 |
| 1 1 | 2 4 | 86 | | -0.322376 |
| 1 1 | 3 4 | 87 | | -0.397031 |
| 1 1 | 4 4 | 88 | | 0.238263 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.037121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197374
Printed all double excitations greater than 0.032304
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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= 0.399185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3156578099 8.5894859448
2 0.3520621868 9.5800994314
3 0.3983978861 10.8409579473
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.584152558820620
@@ 2 2 -106.547748181928199
@@ 2 3 -106.501412482641214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2334 %
Double Excitation Contribution : 7.7666 %
||T1||/||T2|| : 3.4461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.814613 |
| 2 1 | 2 4 | 47 | | -0.464801 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060013 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.063887 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.058303 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.062818 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.085791 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.056928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.192076
Printed all double excitations greater than 0.055737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5716 %
Double Excitation Contribution : 7.4284 %
||T1||/||T2|| : 3.5301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.784975 |
| 1 2 | 2 1 | 62 | | -0.316326 |
| 1 2 | 3 1 | 63 | | -0.366399 |
| 1 2 | 4 1 | 64 | | 0.231086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | 0.065300 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.060911 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.063576 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.073336 |
| 1 1 2 1 | 26 8 1 4 | 86 92 | 8640 | 0.055266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.192428
Printed all double excitations greater than 0.054510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2967 %
Double Excitation Contribution : 7.7033 %
||T1||/||T2|| : 3.4614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.481459 |
| 2 1 | 2 4 | 47 | | 0.790786 |
| 2 1 | 4 4 | 49 | | 0.245337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.077084 |
| 1 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.060128 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | 0.063402 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | 6663 | 0.060580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192142
Printed all double excitations greater than 0.055510
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= 0.398398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315657 8.589455
2 0.352061 9.580069
3 0.398396 10.840920
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.501413868969834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2334 %
Double Excitation Contribution : 7.7666 %
||T1||/||T2|| : 3.4461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.814614 |
| 2 1 | 2 4 | 47 | | -0.464799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060013 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.063888 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.058303 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.062818 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.085791 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.056928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.192076
Printed all double excitations greater than 0.055737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5716 %
Double Excitation Contribution : 7.4284 %
||T1||/||T2|| : 3.5301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.784974 |
| 1 2 | 2 1 | 62 | | -0.316326 |
| 1 2 | 3 1 | 63 | | -0.366398 |
| 1 2 | 4 1 | 64 | | 0.231086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | 0.065300 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.060911 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.063576 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.073336 |
| 1 1 2 1 | 26 8 1 4 | 86 92 | 8640 | 0.055265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.192428
Printed all double excitations greater than 0.054510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2967 %
Double Excitation Contribution : 7.7033 %
||T1||/||T2|| : 3.4614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.481456 |
| 2 1 | 2 4 | 47 | | 0.790788 |
| 2 1 | 4 4 | 49 | | 0.245337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.077084 |
| 1 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.060128 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | 0.063402 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | 6663 | 0.060580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192142
Printed all double excitations greater than 0.055510
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= 0.352061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315666 8.589704
2 0.352051 9.579784
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.547759767456029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3458 %
Double Excitation Contribution : 7.6542 %
||T1||/||T2|| : 3.4734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.815197 |
| 2 1 | 2 4 | 47 | | -0.464957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059257 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.063356 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.057525 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.062280 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.084870 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.056715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.192193
Printed all double excitations greater than 0.055332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6634 %
Double Excitation Contribution : 7.3366 %
||T1||/||T2|| : 3.5539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.785398 |
| 1 2 | 2 1 | 62 | | -0.316450 |
| 1 2 | 3 1 | 63 | | -0.366543 |
| 1 2 | 4 1 | 64 | | 0.231188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | 0.064521 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.060481 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.063024 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.072947 |
| 1 1 2 1 | 26 8 1 4 | 86 92 | 8640 | 0.055186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.192524
Printed all double excitations greater than 0.054172
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315671 8.589856
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.584138951042391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4277 %
Double Excitation Contribution : 7.5723 %
||T1||/||T2|| : 3.4937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.815580 |
| 2 1 | 2 4 | 47 | | -0.465118 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.058705 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.062964 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.056957 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.061883 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.084191 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.056551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.192279
Printed all double excitations greater than 0.055036
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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= 0.397254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3138942047 8.5414958044
2 0.3482093416 9.4752581787
3 0.3967184738 10.7952588137
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.585916164083670
@@ 2 2 -106.551601027189335
@@ 2 3 -106.503091894951069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2381 %
Double Excitation Contribution (+/-): 0.7855 % / 1.9764 %
||T1||/||T2|| : 5.9335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.824626 |
| 2 1 | 2 4 | 47 | | -0.489985 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.043380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.197219
Printed all double excitations greater than 0.033238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5630 %
Double Excitation Contribution (+/-): 0.6548 % / 1.7822 %
||T1||/||T2|| : 6.3272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.788544 |
| 1 2 | 2 1 | 62 | | -0.340604 |
| 1 2 | 3 1 | 63 | | -0.372544 |
| 1 2 | 4 1 | 64 | | 0.261988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | -0.032264 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.034681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.031222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1630 %
Double Excitation Contribution (+/-): 0.8519 % / 1.9851 %
||T1||/||T2|| : 5.8522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.512583 |
| 2 1 | 2 4 | 47 | | 0.796489 |
| 2 1 | 4 4 | 49 | | 0.261573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.038920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033687
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= 0.396718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313889 8.541355
2 0.348205 9.475140
3 0.396713 10.795117
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.503097091081216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2381 %
Double Excitation Contribution (+/-): 0.7855 % / 1.9764 %
||T1||/||T2|| : 5.9335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.824630 |
| 2 1 | 2 4 | 47 | | -0.489978 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.043380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.197219
Printed all double excitations greater than 0.033238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5630 %
Double Excitation Contribution (+/-): 0.6548 % / 1.7822 %
||T1||/||T2|| : 6.3272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.788544 |
| 1 2 | 2 1 | 62 | | -0.340604 |
| 1 2 | 3 1 | 63 | | -0.372544 |
| 1 2 | 4 1 | 64 | | 0.261988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | -0.032264 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.034681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.031222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1630 %
Double Excitation Contribution (+/-): 0.8519 % / 1.9851 %
||T1||/||T2|| : 5.8522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.512574 |
| 2 1 | 2 4 | 47 | | 0.796494 |
| 2 1 | 4 4 | 49 | | 0.261574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.038920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033687
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= 0.348205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313886 8.541284
2 0.348162 9.473973
Converged root to diff. 0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.551648256691706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2830 %
Double Excitation Contribution (+/-): 0.7721 % / 1.9449 %
||T1||/||T2|| : 5.9837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.824896 |
| 2 1 | 2 4 | 47 | | -0.490005 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.042883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.032967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5985 %
Double Excitation Contribution (+/-): 0.6439 % / 1.7577 %
||T1||/||T2|| : 6.3750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.788708 |
| 1 2 | 2 1 | 62 | | -0.340649 |
| 1 2 | 3 1 | 63 | | -0.372590 |
| 1 2 | 4 1 | 64 | | 0.262086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | -0.031861 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.034471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197584
Printed all double excitations greater than 0.030994
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313885 8.541255
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.585924996504801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3128 %
Double Excitation Contribution (+/-): 0.7632 % / 1.9240 %
||T1||/||T2|| : 6.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.825003 |
| 2 1 | 2 4 | 47 | | -0.490088 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.042548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.032785
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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= 0.399185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3156578099 8.5894859448
2 0.3520621868 9.5800994314
3 0.3983978861 10.8409579473
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.584152558820620
@@ 3 2 -106.547748181928199
@@ 3 3 -106.501412482641229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2334 %
Double Excitation Contribution : 7.7666 %
||T1||/||T2|| : 3.4461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.814613 |
| 3 1 | 2 4 | 47 | | -0.464801 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.058303 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.062818 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060013 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.063887 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.085791 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.056928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.192076
Printed all double excitations greater than 0.055737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5716 %
Double Excitation Contribution : 7.4284 %
||T1||/||T2|| : 3.5301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.784975 |
| 1 3 | 2 1 | 68 | | -0.316326 |
| 1 3 | 3 1 | 69 | | -0.366399 |
| 1 3 | 4 1 | 70 | | 0.231086 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.063576 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.073336 |
| 3 1 1 1 | 13 18 1 4 | 13 102 | 9507 | 0.055266 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | 0.065300 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.060911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.192428
Printed all double excitations greater than 0.054510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2967 %
Double Excitation Contribution : 7.7033 %
||T1||/||T2|| : 3.4614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.481459 |
| 3 1 | 2 4 | 47 | | 0.790786 |
| 3 1 | 4 4 | 49 | | 0.245337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.077084 |
| 1 1 3 1 | 2 15 1 3 | 68 71 | 6648 | 0.060580 |
| 1 1 3 1 | 15 15 1 3 | 81 71 | 6661 | 0.060128 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | 0.063402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192142
Printed all double excitations greater than 0.055510
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= 0.398398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315657 8.589455
2 0.352061 9.580069
3 0.398396 10.840920
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.501413868969848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2334 %
Double Excitation Contribution : 7.7666 %
||T1||/||T2|| : 3.4461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.814614 |
| 3 1 | 2 4 | 47 | | -0.464799 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.058303 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.062818 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060013 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.063888 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.085791 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.056928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.192076
Printed all double excitations greater than 0.055737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5716 %
Double Excitation Contribution : 7.4284 %
||T1||/||T2|| : 3.5301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.784974 |
| 1 3 | 2 1 | 68 | | -0.316326 |
| 1 3 | 3 1 | 69 | | -0.366398 |
| 1 3 | 4 1 | 70 | | 0.231086 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.063576 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.073336 |
| 3 1 1 1 | 13 18 1 4 | 13 102 | 9507 | 0.055265 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | 0.065300 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.060911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.192428
Printed all double excitations greater than 0.054510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2967 %
Double Excitation Contribution : 7.7033 %
||T1||/||T2|| : 3.4614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.481456 |
| 3 1 | 2 4 | 47 | | 0.790788 |
| 3 1 | 4 4 | 49 | | 0.245337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.077084 |
| 1 1 3 1 | 2 15 1 3 | 68 71 | 6648 | 0.060580 |
| 1 1 3 1 | 15 15 1 3 | 81 71 | 6661 | 0.060128 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | 0.063402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192142
Printed all double excitations greater than 0.055510
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= 0.352061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315666 8.589704
2 0.352051 9.579784
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.547759767456029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3458 %
Double Excitation Contribution : 7.6542 %
||T1||/||T2|| : 3.4734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.815197 |
| 3 1 | 2 4 | 47 | | -0.464957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.057525 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.062280 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059257 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.063356 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.084870 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.056715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.192193
Printed all double excitations greater than 0.055332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6634 %
Double Excitation Contribution : 7.3366 %
||T1||/||T2|| : 3.5539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.785398 |
| 1 3 | 2 1 | 68 | | -0.316450 |
| 1 3 | 3 1 | 69 | | -0.366543 |
| 1 3 | 4 1 | 70 | | 0.231188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.063024 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.072947 |
| 3 1 1 1 | 13 18 1 4 | 13 102 | 9507 | 0.055186 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | 0.064521 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.060481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.192524
Printed all double excitations greater than 0.054172
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315671 8.589856
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.584138951042405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4277 %
Double Excitation Contribution : 7.5723 %
||T1||/||T2|| : 3.4937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.815580 |
| 3 1 | 2 4 | 47 | | -0.465118 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.056957 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.061883 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.058705 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.062964 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.084191 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.056551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.192279
Printed all double excitations greater than 0.055036
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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= 0.397254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3138942047 8.5414958044
2 0.3482093416 9.4752581787
3 0.3967184738 10.7952588137
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.585916164083670
@@ 3 2 -106.551601027189335
@@ 3 3 -106.503091894951083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2381 %
Double Excitation Contribution (+/-): 0.7855 % / 1.9764 %
||T1||/||T2|| : 5.9335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.824626 |
| 3 1 | 2 4 | 47 | | -0.489985 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.043380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.197219
Printed all double excitations greater than 0.033238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5630 %
Double Excitation Contribution (+/-): 0.6548 % / 1.7822 %
||T1||/||T2|| : 6.3272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.788544 |
| 1 3 | 2 1 | 68 | | -0.340604 |
| 1 3 | 3 1 | 69 | | -0.372544 |
| 1 3 | 4 1 | 70 | | 0.261988 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.034681 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | -0.032264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.031222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1630 %
Double Excitation Contribution (+/-): 0.8519 % / 1.9851 %
||T1||/||T2|| : 5.8522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.512583 |
| 3 1 | 2 4 | 47 | | 0.796489 |
| 3 1 | 4 4 | 49 | | 0.261573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.038920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033687
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= 0.396718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313889 8.541355
2 0.348205 9.475140
3 0.396713 10.795117
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.503097091081230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2381 %
Double Excitation Contribution (+/-): 0.7855 % / 1.9764 %
||T1||/||T2|| : 5.9335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.824630 |
| 3 1 | 2 4 | 47 | | -0.489978 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.043380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.197219
Printed all double excitations greater than 0.033238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5630 %
Double Excitation Contribution (+/-): 0.6548 % / 1.7822 %
||T1||/||T2|| : 6.3272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.788544 |
| 1 3 | 2 1 | 68 | | -0.340604 |
| 1 3 | 3 1 | 69 | | -0.372544 |
| 1 3 | 4 1 | 70 | | 0.261988 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.034681 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | -0.032264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.031222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1630 %
Double Excitation Contribution (+/-): 0.8519 % / 1.9851 %
||T1||/||T2|| : 5.8522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.512574 |
| 3 1 | 2 4 | 47 | | 0.796494 |
| 3 1 | 4 4 | 49 | | 0.261574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.038920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033687
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= 0.348205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313886 8.541284
2 0.348162 9.473973
Converged root to diff. 0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.551648256691706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2830 %
Double Excitation Contribution (+/-): 0.7721 % / 1.9449 %
||T1||/||T2|| : 5.9837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.824896 |
| 3 1 | 2 4 | 47 | | -0.490005 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.042883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.032967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5985 %
Double Excitation Contribution (+/-): 0.6439 % / 1.7577 %
||T1||/||T2|| : 6.3750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.788708 |
| 1 3 | 2 1 | 68 | | -0.340649 |
| 1 3 | 3 1 | 69 | | -0.372590 |
| 1 3 | 4 1 | 70 | | 0.262086 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.034471 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | -0.031861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197584
Printed all double excitations greater than 0.030994
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313885 8.541255
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.585924996504801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3128 %
Double Excitation Contribution (+/-): 0.7632 % / 1.9240 %
||T1||/||T2|| : 6.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.825003 |
| 3 1 | 2 4 | 47 | | -0.490088 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.042548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.032785
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
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= 0.456076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4256920764 11.5836706471
2 0.4272979829 11.6273695840
3 0.4552159152 12.3870551678
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.474118292312170
@@ 4 2 -106.472512385878147
@@ 4 3 -106.444594453517780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8376 %
Double Excitation Contribution : 7.1624 %
||T1||/||T2|| : 3.6002
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 | 40 | | 0.579502 |
| 2 3 | 2 1 | 41 | | -0.327600 |
| 3 2 | 1 1 | 25 | | 0.579502 |
| 3 2 | 2 1 | 26 | | -0.327600 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013012 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013012 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014910 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014782 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014782 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014910 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011128 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.011838 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015386 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015483 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011436 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.023241 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.044646 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.038848 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050475 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023250 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.038133 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.026949 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.015220 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.013309 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | -0.011322 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.024608 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.014088 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.023439 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.017458 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025411 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.018054 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.028742 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.027219 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.019214 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.051392 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.013558 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.012086 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.029624 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.014063 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.019397 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012965 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023250 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.038133 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.026949 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014088 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.023439 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.017458 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.025411 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.018054 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.028742 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.027219 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.019214 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.022013 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.040362 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.034433 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043174 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.020169 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.030372 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.021553 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.015841 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011128 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011838 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.022013 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.040362 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.034433 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043174 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013747 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025159 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.020002 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.028833 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011330 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.021973 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013664 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.051392 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | 0.013558 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.012086 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.029624 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.014063 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.019397 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012965 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.013747 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.025159 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.020002 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028833 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011330 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.021973 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.013664 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015386 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015483 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011436 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020169 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.030372 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021553 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.023241 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.044646 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.038848 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050475 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.015220 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.013309 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.011322 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.024608 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.015841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192705
Printed all double excitations greater than 0.010705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0009 %
Double Excitation Contribution : 6.9991 %
||T1||/||T2|| : 3.6452
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 | 40 | | 0.582473 |
| 2 3 | 2 1 | 41 | | -0.324306 |
| 3 2 | 1 1 | 25 | | -0.582473 |
| 3 2 | 2 1 | 26 | | 0.324306 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013088 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013088 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015014 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015014 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015014 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.015014 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011125 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.011887 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015427 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.015552 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011473 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.021992 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.043991 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.038705 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050359 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.023293 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.038167 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.027007 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | -0.015130 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.013181 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | 0.011281 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.024291 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.013670 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.022793 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.017150 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.024991 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.018013 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.010657 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.028916 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.027369 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.019353 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.051666 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.013653 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.012120 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.029762 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.014127 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.019494 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.013020 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023293 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.038167 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.027007 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.013670 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.022793 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.017150 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.024991 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.018013 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.010657 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.028916 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.027369 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.019353 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.021992 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.040422 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.034557 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043366 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.020276 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.030570 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.021705 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.015647 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011125 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011887 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.021992 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.040422 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.034557 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043366 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.022793 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.018887 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.027759 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011001 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.021441 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013353 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.051666 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | -0.013653 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.012120 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.029762 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.014127 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.019494 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.013020 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.022793 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.018887 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.027759 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011001 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021441 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.013353 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015427 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015552 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011473 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020276 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.030570 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021705 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.021992 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.043991 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.038705 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050359 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.015130 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.013181 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.011281 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.024291 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.015647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.192874
Printed all double excitations greater than 0.010582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2490 %
Double Excitation Contribution : 7.7510 %
||T1||/||T2|| : 3.4499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.953681 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.065979 |
| 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.066350 |
| 3 1 2 1 | 1 22 1 2 | 25 50 | 11507 | 0.057165 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | 0.073660 |
| 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.066350 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.096228 |
| 2 1 3 1 | 1 22 1 2 | 40 50 | 11522 | 0.057165 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | 0.073660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.192093
Printed all double excitations greater than 0.055681
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= 0.455216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425692 11.583671
2 0.427298 11.627376
3 0.455214 12.387006
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.444596257108984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8397 %
Double Excitation Contribution : 7.1603 %
||T1||/||T2|| : 3.6008
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 | 40 | | 0.579526 |
| 2 3 | 2 1 | 41 | | -0.327568 |
| 3 2 | 1 1 | 25 | | 0.579526 |
| 3 2 | 2 1 | 26 | | -0.327568 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013012 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013012 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014910 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014782 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014782 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014910 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011128 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.011837 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015385 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015481 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011435 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.023239 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.044638 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.038843 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050467 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023249 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.038131 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.026948 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.015215 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.013304 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | -0.011319 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.024601 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.014085 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.023432 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.017454 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025405 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.018051 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.028732 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.027210 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.019209 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.051382 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.013555 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.012084 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.029621 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.014061 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.019396 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012965 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023249 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.038131 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.026948 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014085 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.023432 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.017454 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.025405 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.018051 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.028732 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.027210 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.019209 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.022008 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.040354 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.034429 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043167 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.020168 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.030369 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.021551 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.015839 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011128 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011837 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.022008 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.040354 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.034429 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043167 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013744 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025154 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.019998 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.028826 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011328 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.021970 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013662 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.051382 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | 0.013555 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.012084 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.029621 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.014061 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.019396 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012965 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.013744 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.025154 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.019998 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028826 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011328 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.021970 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.013662 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015385 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015481 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011435 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020168 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.030369 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021551 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.023239 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.044638 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.038843 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050467 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.015215 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.013304 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.011319 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.024601 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.015839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192707
Printed all double excitations greater than 0.010704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0027 %
Double Excitation Contribution : 6.9973 %
||T1||/||T2|| : 3.6457
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 | 40 | | 0.582484 |
| 2 3 | 2 1 | 41 | | -0.324299 |
| 3 2 | 1 1 | 25 | | -0.582484 |
| 3 2 | 2 1 | 26 | | 0.324299 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013088 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013088 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015014 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015014 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015014 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.015014 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011123 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.011885 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015425 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.015552 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011473 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.021986 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.043983 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.038697 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050356 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.023291 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.038168 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.027008 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | -0.015128 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.013179 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | 0.011278 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.024286 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.013666 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.022788 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.017148 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.024987 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.018011 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.010656 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.028906 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.027361 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.019346 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.051654 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.013648 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.012119 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.029758 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.014128 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.019494 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.013021 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023291 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.038168 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.027008 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.013666 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.022788 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.017148 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.024987 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.018011 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.010656 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.028906 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.027361 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.019346 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.021986 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.040416 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.034550 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043363 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.020274 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.030572 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.021706 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.015644 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011123 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011885 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.021986 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.040416 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.034550 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043363 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.022788 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.018883 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.027753 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010999 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.021438 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013352 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.051654 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | -0.013648 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.012119 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.029758 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.014128 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.019494 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.013021 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.022788 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.018883 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.027753 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.010999 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021438 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.013352 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015425 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015552 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011473 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020274 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.030572 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021706 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.021986 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.043983 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.038697 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050356 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.015128 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.013179 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.011278 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.024286 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.015644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.192876
Printed all double excitations greater than 0.010581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2490 %
Double Excitation Contribution : 7.7510 %
||T1||/||T2|| : 3.4499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.953681 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.065979 |
| 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.066350 |
| 3 1 2 1 | 1 22 1 2 | 25 50 | 11507 | 0.057165 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | 0.073660 |
| 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.066350 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.096228 |
| 2 1 3 1 | 1 22 1 2 | 40 50 | 11522 | 0.057165 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | 0.073660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.192093
Printed all double excitations greater than 0.055681
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= 0.427298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425686 11.583492
2 0.427289 11.627118
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.472521632022691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8949 %
Double Excitation Contribution : 7.1051 %
||T1||/||T2|| : 3.6159
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 | 40 | | 0.579762 |
| 2 3 | 2 1 | 41 | | -0.327563 |
| 3 2 | 1 1 | 25 | | 0.579762 |
| 3 2 | 2 1 | 26 | | -0.327563 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013010 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013010 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014909 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014781 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014781 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014909 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011103 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.011815 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015370 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015481 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011445 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.023094 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.044399 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.038675 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050301 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023220 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.038103 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.026952 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.015048 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.013163 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | -0.011219 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.024434 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.014024 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.023318 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.017372 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025317 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.018026 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.028355 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.026895 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.018982 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.051010 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.013439 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.012053 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.029549 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.014051 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.019370 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012981 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023220 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.038103 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.026952 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014024 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.023318 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.017372 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.025317 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.018026 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.028355 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.026895 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.018982 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.021849 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.040089 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.034245 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.042984 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.020134 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.030337 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.021554 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.015799 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011103 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011815 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.021849 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.040089 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.034245 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.042984 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013689 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025046 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.019921 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.028742 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011313 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.021946 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013658 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.051010 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | 0.013439 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.012053 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.029549 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.014051 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.019370 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012981 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.013689 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.025046 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.019921 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028742 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011313 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.021946 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.013658 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015370 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015481 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011445 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020134 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.030337 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021554 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.023094 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.044399 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.038675 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050301 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.015048 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.013163 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.011219 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.024434 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.015799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192764
Printed all double excitations greater than 0.010662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0587 %
Double Excitation Contribution : 6.9413 %
||T1||/||T2|| : 3.6615
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 | 40 | | 0.582707 |
| 2 3 | 2 1 | 41 | | -0.324321 |
| 3 2 | 1 1 | 25 | | -0.582707 |
| 3 2 | 2 1 | 26 | | 0.324321 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013086 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013086 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015012 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015012 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015012 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.015012 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011098 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.011862 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015409 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.015550 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011482 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.021822 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.043731 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.038523 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050184 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.023260 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.038138 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.027010 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | -0.014966 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.013042 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | 0.011182 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.024127 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.013604 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.022673 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.017068 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.024901 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017989 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.010655 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.028524 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.027042 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.019115 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.051277 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.013530 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.012089 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.029683 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.014116 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.019467 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.013036 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023260 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.038138 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.027010 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.013604 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.022673 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.017068 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.024901 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.017989 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.010655 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.028524 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.027042 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.019115 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.021822 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.040144 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.034361 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043176 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.020239 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.030539 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.021707 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.015607 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011098 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011862 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.021822 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.040144 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.034361 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043176 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.022673 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.018807 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.027671 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010985 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.021416 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013350 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.051277 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | -0.013530 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.012089 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.029683 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.014116 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.019467 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.013036 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.022673 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.018807 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.027671 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.010985 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021416 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.013350 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015409 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015550 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011482 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020239 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.030539 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021707 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.021822 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.043731 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.038523 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050184 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.014966 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.013042 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.011182 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.024127 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.015607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.192934
Printed all double excitations greater than 0.010539
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425683 11.583415
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.474127675197082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8949 %
Double Excitation Contribution : 7.1051 %
||T1||/||T2|| : 3.6159
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 | 40 | | 0.579762 |
| 2 3 | 2 1 | 41 | | -0.327563 |
| 3 2 | 1 1 | 25 | | 0.579762 |
| 3 2 | 2 1 | 26 | | -0.327563 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013010 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013010 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014909 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014781 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014781 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014909 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011103 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.011815 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015370 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015481 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011445 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.023094 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.044399 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.038675 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050301 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023220 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.038103 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.026952 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.015048 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.013163 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | -0.011219 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.024434 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.014024 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.023318 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.017372 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025317 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.018026 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.028355 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.026895 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.018982 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.051010 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.013439 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.012053 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.029549 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.014051 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.019370 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012981 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023220 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.038103 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.026952 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014024 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.023318 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.017372 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.025317 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.018026 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.028355 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.026895 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.018982 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.021849 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.040089 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.034245 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.042984 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.020134 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.030337 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.021554 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.015799 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011103 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011815 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.021849 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.040089 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.034245 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.042984 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013689 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025046 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.019921 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.028742 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011313 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.021946 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013658 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.051010 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | 0.013439 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.012053 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.029549 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.014051 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.019370 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012981 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.013689 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.025046 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.019921 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028742 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011313 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.021946 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.013658 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015370 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015481 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011445 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020134 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.030337 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021554 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.023094 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.044399 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.038675 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050301 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.015048 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.013163 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.011219 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.024434 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.015799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192764
Printed all double excitations greater than 0.010662
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
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= 0.456352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4225483320 11.4981250097
2 0.4269087458 11.6167779037
3 0.4556040277 12.3976162441
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.477262036733720
@@ 4 2 -106.472901622980629
@@ 4 3 -106.444206341093249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5387 %
Double Excitation Contribution (+/-): 0.7066 % / 1.7547 %
||T1||/||T2|| : 6.2952
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 | 40 | | 0.579030 |
| 2 3 | 2 1 | 41 | | -0.350737 |
| 3 2 | 1 1 | 25 | | 0.579030 |
| 3 2 | 2 1 | 26 | | -0.350737 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006489 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006489 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007347 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007451 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007451 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007347 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006679 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007657 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007720 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010849 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.021759 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.019167 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025008 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011572 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019032 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013468 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.007592 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.008204 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.006614 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.007134 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.011877 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.013118 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010327 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.008446 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009078 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012759 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008106 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009465 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.013714 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.014373 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.012856 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.013590 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.009063 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.009618 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.023544 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.025601 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.006781 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.013302 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.014780 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006997 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007989 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009678 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006484 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011572 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019032 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013468 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012765 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010327 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008446 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012759 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009465 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.013714 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.014373 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.012856 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.013590 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.009063 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.009618 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009554 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012765 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019198 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014042 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.016791 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017711 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021198 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008842 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009996 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012636 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015084 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009091 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010735 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007630 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008464 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009554 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019198 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.016791 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021198 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012139 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.010206 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014907 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011715 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007373 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.023544 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.025601 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.006781 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.013302 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.014780 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006997 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007989 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009678 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.006484 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012139 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.010206 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014907 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011715 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.007373 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006679 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007657 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007720 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009996 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015084 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010735 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010849 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021759 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.019167 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025008 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.007592 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.008204 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.006614 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.007134 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011877 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.013118 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007630 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008464 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014042 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008842 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012636 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008106 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017711 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009078 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197523
Printed all double excitations greater than 0.006275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4305 %
Double Excitation Contribution (+/-): 0.7397 % / 1.8298 %
||T1||/||T2|| : 6.1577
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 | 40 | | 0.594609 |
| 2 3 | 2 1 | 41 | | -0.333806 |
| 3 2 | 1 1 | 25 | | -0.594609 |
| 3 2 | 2 1 | 26 | | 0.333806 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006690 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006690 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007579 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007579 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007579 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007579 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006888 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007886 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.007937 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011877 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.022861 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.019929 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025906 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011946 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.019615 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.013866 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.007272 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.007822 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.006796 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.011291 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.012508 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010061 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008102 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009222 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012291 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.008213 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008942 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.014134 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.014800 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.013254 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.014004 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.009324 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.009892 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.024257 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.026381 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.006972 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.013670 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.015196 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007209 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008222 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009951 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006650 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011946 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019615 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013866 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013615 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010061 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008102 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012291 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008942 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.014134 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.014800 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.013254 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.014004 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.009324 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.009892 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.009918 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013615 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.019863 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014814 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017354 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.018637 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021812 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009347 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010289 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.013244 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.015443 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.009492 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.010992 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.007253 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.008067 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009918 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019863 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.017354 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021812 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006890 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012667 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.010185 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014646 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011318 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007061 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.024257 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.026381 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.006972 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.013670 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.015196 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007209 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008222 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009951 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006650 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.006890 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.012667 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.010185 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014646 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011318 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.007061 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006888 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007886 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007937 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010289 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015443 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010992 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011877 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022861 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.019929 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025906 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.007272 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.007822 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.006796 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011291 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.012508 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007253 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008067 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014814 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009347 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.013244 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008213 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.018637 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009222 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197414
Printed all double excitations greater than 0.006412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0821 %
Double Excitation Contribution (+/-): 0.8816 % / 2.0363 %
||T1||/||T2|| : 5.7681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.978388 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 4 2 | 24 50 | (-) 11506 | -0.034419 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | -0.037924 |
| 3 1 2 1 | 15 22 1 2 | 39 50 | (-) 11521 | -0.034419 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.049201 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | -0.037924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197061
Printed all double excitations greater than 0.034164
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= 0.455604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422542 11.497961
2 0.426903 11.616611
3 0.455597 12.397414
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.444213766751616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5387 %
Double Excitation Contribution (+/-): 0.7066 % / 1.7547 %
||T1||/||T2|| : 6.2952
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 | 40 | | 0.579030 |
| 2 3 | 2 1 | 41 | | -0.350737 |
| 3 2 | 1 1 | 25 | | 0.579030 |
| 3 2 | 2 1 | 26 | | -0.350737 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006489 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006489 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007347 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007451 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007451 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007347 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006679 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007657 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007720 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010849 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.021759 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.019167 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025008 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011572 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019032 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013468 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.007592 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.008204 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.006614 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.007134 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.011877 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.013118 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010327 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.008446 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009078 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012759 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008106 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009465 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.013714 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.014373 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.012856 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.013590 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.009063 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.009618 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.023544 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.025601 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.006781 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.013302 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.014780 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006997 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007989 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009678 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006484 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011572 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019032 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013468 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012765 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010327 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008446 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012759 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009465 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.013714 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.014373 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.012856 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.013590 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.009063 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.009618 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009554 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012765 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019198 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014042 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.016791 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017711 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021198 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008842 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009996 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012636 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015084 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009091 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010735 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007630 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008464 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009554 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019198 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.016791 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021198 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012139 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.010206 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014907 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011715 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007373 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.023544 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.025601 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.006781 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.013302 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.014780 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006997 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007989 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009678 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.006484 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012139 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.010206 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014907 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011715 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.007373 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006679 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007657 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007720 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009996 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015084 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010735 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010849 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021759 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.019167 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025008 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.007592 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.008204 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.006614 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.007134 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011877 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.013118 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007630 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008464 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014042 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008842 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012636 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008106 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017711 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009078 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197523
Printed all double excitations greater than 0.006275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4305 %
Double Excitation Contribution (+/-): 0.7397 % / 1.8298 %
||T1||/||T2|| : 6.1577
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 | 40 | | 0.594609 |
| 2 3 | 2 1 | 41 | | -0.333806 |
| 3 2 | 1 1 | 25 | | -0.594609 |
| 3 2 | 2 1 | 26 | | 0.333806 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006690 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006690 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007579 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007579 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007579 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007579 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006888 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007886 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.007937 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011877 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.022861 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.019929 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025906 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011946 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.019615 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.013866 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.007272 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.007822 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.006796 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.011291 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.012508 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010061 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008102 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009222 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012291 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.008213 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008942 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.014134 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.014800 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.013254 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.014004 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.009324 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.009892 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.024257 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.026381 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.006972 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.013670 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.015196 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007209 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008222 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009951 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006650 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011946 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019615 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013866 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013615 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010061 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008102 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012291 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008942 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.014134 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.014800 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.013254 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.014004 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.009324 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.009892 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.009918 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013615 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.019863 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014814 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017354 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.018637 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021812 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009347 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010289 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.013244 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.015443 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.009492 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.010992 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.007253 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.008067 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009918 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019863 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.017354 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021812 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006890 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012667 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.010185 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014646 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011318 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007061 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.024257 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.026381 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.006972 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.013670 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.015196 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007209 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008222 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009951 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006650 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.006890 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.012667 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.010185 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014646 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011318 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.007061 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006888 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007886 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007937 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010289 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015443 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010992 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011877 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022861 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.019929 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025906 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.007272 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.007822 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.006796 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011291 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.012508 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007253 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008067 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014814 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009347 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.013244 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008213 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.018637 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009222 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197414
Printed all double excitations greater than 0.006412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0821 %
Double Excitation Contribution (+/-): 0.8816 % / 2.0363 %
||T1||/||T2|| : 5.7681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.978388 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 4 2 | 24 50 | (-) 11506 | -0.034419 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | -0.037924 |
| 3 1 2 1 | 15 22 1 2 | 39 50 | (-) 11521 | -0.034419 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.049201 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | -0.037924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197061
Printed all double excitations greater than 0.034164
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= 0.426903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422528 11.497584
2 0.426897 11.616468
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.472913005515380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5630 %
Double Excitation Contribution (+/-): 0.6977 % / 1.7393 %
||T1||/||T2|| : 6.3273
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 | 40 | | 0.579128 |
| 2 3 | 2 1 | 41 | | -0.350752 |
| 3 2 | 1 1 | 25 | | 0.579128 |
| 3 2 | 2 1 | 26 | | -0.350752 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006486 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006486 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007344 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007448 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007448 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007344 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006668 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007648 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007717 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010761 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.021622 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.019072 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024913 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011554 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019012 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013466 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.007488 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.008115 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.006529 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.007058 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.011787 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.013030 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010259 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.008402 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009038 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012711 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008093 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009453 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.013490 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.014173 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.012670 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.013422 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.008932 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.009496 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.023333 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.025400 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.006718 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.013260 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.014739 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006990 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007973 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009662 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006489 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011554 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019012 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013466 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012655 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010259 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008402 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012711 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009453 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.013490 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.014173 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.012670 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.013422 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.008932 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.009496 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009456 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012655 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019050 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.013943 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.016690 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017613 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021097 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008820 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009975 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012617 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015063 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009090 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010733 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007610 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008444 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009456 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019050 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.016690 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021097 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012073 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.010162 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014860 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011704 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007372 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.023333 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.025400 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.006718 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.013260 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.014739 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006990 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007973 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009662 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.006489 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012073 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.010162 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014860 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011704 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.007372 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006668 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007648 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007717 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009975 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015063 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010733 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010761 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021622 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.019072 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.024913 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.007488 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.008115 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.006529 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.007058 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011787 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.013030 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007610 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008444 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.013943 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008820 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012617 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008093 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017613 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009038 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.006244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4559 %
Double Excitation Contribution (+/-): 0.7303 % / 1.8138 %
||T1||/||T2|| : 6.1892
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 | 40 | | 0.594733 |
| 2 3 | 2 1 | 41 | | -0.333780 |
| 3 2 | 1 1 | 25 | | -0.594733 |
| 3 2 | 2 1 | 26 | | 0.333780 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006688 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006688 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007577 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007577 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007577 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007577 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006875 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007875 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.007935 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011794 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.022724 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.019831 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025810 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011927 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.019596 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.013866 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.007172 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.007733 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.006721 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.011201 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.012419 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009996 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008059 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009181 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012243 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.008198 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008927 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.013904 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.014592 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.013063 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.013831 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.009189 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.009764 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.024039 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.026172 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.006905 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.013625 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.015152 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007202 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008207 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009936 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006656 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011927 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019596 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013866 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013502 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009996 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008059 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012243 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008927 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.013904 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.014592 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.013063 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.013831 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.009189 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.009764 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.009820 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013502 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.019713 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014711 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017248 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.018537 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021709 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009324 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010267 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.013225 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.015423 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.009492 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.010991 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.007231 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.008045 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009820 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019713 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.017248 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021709 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006859 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012606 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.010141 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014599 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011305 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007059 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.024039 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.026172 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.006905 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.013625 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.015152 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007202 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008207 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009936 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006656 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.006859 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.012606 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.010141 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014599 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011305 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.007059 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006875 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007875 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007935 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010267 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015423 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010991 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011794 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022724 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.019831 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025810 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.007172 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.007733 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.006721 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011201 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.012419 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007231 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008045 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014711 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009324 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.013225 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008198 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.018537 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009181 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197439
Printed all double excitations greater than 0.006380
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.422528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422534 11.497736
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.477276335980960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5665 %
Double Excitation Contribution (+/-): 0.6965 % / 1.7370 %
||T1||/||T2|| : 6.3319
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 | 40 | | 0.579139 |
| 2 3 | 2 1 | 41 | | -0.350759 |
| 3 2 | 1 1 | 25 | | 0.579139 |
| 3 2 | 2 1 | 26 | | -0.350759 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006486 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006486 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007344 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007448 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007448 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007344 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006665 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007644 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007715 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010747 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.021601 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.019056 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024897 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011550 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019008 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013463 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.007478 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.008105 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.006521 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.007052 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.011777 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.013020 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010251 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.008396 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009030 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012704 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008090 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009450 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.013468 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.014150 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.012652 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.013403 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.008918 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.009482 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.023307 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.025373 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.006711 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.013253 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.014732 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006988 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007971 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009659 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006489 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011550 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019008 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013463 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012639 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010251 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008396 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012704 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009450 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.013468 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.014150 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.012652 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.013403 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.008918 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.009482 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009443 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012639 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019029 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.013928 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.016673 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017599 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021082 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008815 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009971 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012613 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015060 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009087 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010731 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007606 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008440 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009443 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019029 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.016673 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021082 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012064 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.010156 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014853 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011702 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007371 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.023307 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.025373 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.006711 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.013253 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.014732 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006988 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007971 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009659 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.006489 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012064 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.010156 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014853 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011702 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.007371 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006665 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007644 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007715 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009971 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015060 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010731 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010747 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021601 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.019056 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.024897 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.007478 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.008105 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.006521 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.007052 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011777 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.013020 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007606 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008440 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.013928 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008815 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012613 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008090 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017599 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009030 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197552
Printed all double excitations greater than 0.006240
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.5797459477
Total MP2 energy: -106.8898419170
Total CC2 energy: -106.8935504793
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2079743 | 5.65927 | 45645.087 | 92.77 |
| ^1A1 | 2 | 0.2882280 | 7.84308 | 63258.737 | 92.81 |
| ^1A1 | 3 | 0.3358757 | 9.13964 | 73716.192 | 92.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2059473 | 5.60411 | 45200.201 | 97.54 |
| ^3A1 | 2 | 0.2854684 | 7.76799 | 62653.081 | 97.30 |
| ^3A1 | 3 | 0.3349279 | 9.11385 | 73508.169 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2809480 | 7.64498 | 61660.964 | 92.75 |
| ^1B1 | 2 | 0.3264274 | 8.88254 | 71642.527 | 93.32 |
| ^1B1 | 3 | 0.3620488 | 9.85185 | 79460.536 | 92.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2798896 | 7.61618 | 61428.661 | 97.29 |
| ^3B1 | 2 | 0.3241473 | 8.82050 | 71142.101 | 97.73 |
| ^3B1 | 3 | 0.3606871 | 9.81480 | 79161.677 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2809480 | 7.64498 | 61660.964 | 92.75 |
| ^1B2 | 2 | 0.3264274 | 8.88254 | 71642.527 | 93.32 |
| ^1B2 | 3 | 0.3620488 | 9.85185 | 79460.536 | 92.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2798896 | 7.61618 | 61428.661 | 97.29 |
| ^3B2 | 2 | 0.3241473 | 8.82050 | 71142.101 | 97.73 |
| ^3B2 | 3 | 0.3606871 | 9.81480 | 79161.677 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3970299 | 10.80373 | 87137.995 | 93.26 |
| ^1A2 | 2 | 0.3983475 | 10.83959 | 87427.166 | 93.40 |
| ^1A2 | 3 | 0.4212639 | 11.46317 | 92456.731 | 92.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3949917 | 10.74827 | 86690.650 | 97.56 |
| ^3A2 | 2 | 0.3980904 | 10.83259 | 87370.739 | 97.45 |
| ^3A2 | 3 | 0.4217589 | 11.47664 | 92565.386 | 97.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.6855761580
2 ^1A1 -106.6053224643
3 ^1A1 -106.5576747940
1 ^3A1 -106.6876032091
2 ^3A1 -106.6080820362
3 ^3A1 -106.5586226149
1 ^1B1 -106.6126024517
2 ^1B1 -106.5671231043
3 ^1B1 -106.5315016348
1 ^3B1 -106.6136609035
2 ^3B1 -106.5694032116
3 ^3B1 -106.5328633386
1 ^1B2 -106.6126024517
2 ^1B2 -106.5671231043
3 ^1B2 -106.5315016348
1 ^3B2 -106.6136609035
2 ^3B2 -106.5694032116
3 ^3B2 -106.5328633386
1 ^1A2 -106.4965205564
2 ^1A2 -106.4952029957
3 ^1A2 -106.4722866113
1 ^3A2 -106.4985588115
2 ^3A2 -106.4954600963
3 ^3A2 -106.4717915448
Total SCF energy: -106.5797459477
Total RSTAR energy: -106.8935504793
Total CCSD energy: -106.8916121110
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2420230 | 6.58578 | 53117.919 | 95.48 |
| ^1A1 | 2 | 0.3255514 | 8.85870 | 71450.278 | 95.61 |
| ^1A1 | 3 | 0.3778065 | 10.28064 | 82918.948 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2351125 | 6.39774 | 51601.231 | 98.51 |
| ^3A1 | 2 | 0.3200401 | 8.70873 | 70240.682 | 98.50 |
| ^3A1 | 3 | 0.3758897 | 10.22848 | 82498.243 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3160972 | 8.60144 | 69375.312 | 95.63 |
| ^1B1 | 2 | 0.3520473 | 9.57969 | 77265.453 | 95.52 |
| ^1B1 | 3 | 0.3991848 | 10.86237 | 87610.930 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3139358 | 8.54263 | 68900.945 | 98.51 |
| ^3B1 | 2 | 0.3469124 | 9.43997 | 76138.472 | 98.60 |
| ^3B1 | 3 | 0.3972541 | 10.80983 | 87187.200 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3160972 | 8.60144 | 69375.312 | 95.63 |
| ^1B2 | 2 | 0.3520473 | 9.57969 | 77265.453 | 95.52 |
| ^1B2 | 3 | 0.3991848 | 10.86237 | 87610.930 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3139358 | 8.54263 | 68900.945 | 98.51 |
| ^3B2 | 2 | 0.3469124 | 9.43997 | 76138.472 | 98.60 |
| ^3B2 | 3 | 0.3972541 | 10.80983 | 87187.200 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4250892 | 11.56726 | 93296.284 | 95.68 |
| ^1A2 | 2 | 0.4266303 | 11.60920 | 93634.522 | 95.85 |
| ^1A2 | 3 | 0.4560759 | 12.41046 | 100097.082 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4213357 | 11.46513 | 92472.497 | 98.63 |
| ^3A2 | 2 | 0.4261388 | 11.59583 | 93526.655 | 98.57 |
| ^3A2 | 3 | 0.4563517 | 12.41796 | 100157.623 | 98.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.6495890639
2 ^1A1 -106.5660606878
3 ^1A1 -106.5138055804
1 ^3A1 -106.6564996027
2 ^3A1 -106.5715720138
3 ^3A1 -106.5157224532
1 ^1B1 -106.5755149287
2 ^1B1 -106.5395648021
3 ^1B1 -106.4924273382
1 ^3B1 -106.5776763053
2 ^3B1 -106.5446997054
3 ^3B1 -106.4943579929
1 ^1B2 -106.5755149287
2 ^1B2 -106.5395648021
3 ^1B2 -106.4924273382
1 ^3B2 -106.5776763053
2 ^3B2 -106.5446997054
3 ^3B2 -106.4943579929
1 ^1A2 -106.4665229609
2 ^1A2 -106.4649818358
3 ^1A2 -106.4355362443
1 ^3A2 -106.4702764073
2 ^3A2 -106.4654733126
3 ^3A2 -106.4352603980
Total SCF energy: -106.5797459477
Total RSTAR energy: -106.8916121110
Total CC3 energy: -106.8998103687
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2403199 | 6.53944 | 52744.119 | 92.06 |
| ^1A1 | 2 | 0.3245929 | 8.83262 | 71239.916 | 92.36 |
| ^1A1 | 3 | 0.3765745 | 10.24711 | 82648.556 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2354216 | 6.40615 | 51669.067 | 97.39 |
| ^3A1 | 2 | 0.3202489 | 8.71442 | 70286.508 | 97.26 |
| ^3A1 | 3 | 0.3750836 | 10.20654 | 82321.338 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3156714 | 8.58986 | 69281.867 | 92.43 |
| ^1B1 | 2 | 0.3520506 | 9.57978 | 77266.175 | 92.66 |
| ^1B1 | 3 | 0.3983965 | 10.84092 | 87437.924 | 92.30 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3138854 | 8.54126 | 68889.876 | 97.31 |
| ^3B1 | 2 | 0.3481621 | 9.47397 | 76412.750 | 97.60 |
| ^3B1 | 3 | 0.3967133 | 10.79512 | 87068.500 | 97.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3156714 | 8.58986 | 69281.867 | 92.43 |
| ^1B2 | 2 | 0.3520506 | 9.57978 | 77266.175 | 92.66 |
| ^1B2 | 3 | 0.3983965 | 10.84092 | 87437.924 | 92.30 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3138854 | 8.54126 | 68889.876 | 97.31 |
| ^3B2 | 2 | 0.3481621 | 9.47397 | 76412.750 | 97.60 |
| ^3B2 | 3 | 0.3967133 | 10.79512 | 87068.500 | 97.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4256827 | 11.58342 | 93426.551 | 92.89 |
| ^1A2 | 2 | 0.4272887 | 11.62712 | 93779.037 | 93.06 |
| ^1A2 | 3 | 0.4552141 | 12.38701 | 99907.948 | 92.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4225340 | 11.49774 | 92735.500 | 97.57 |
| ^3A2 | 2 | 0.4268974 | 11.61647 | 93693.141 | 97.46 |
| ^3A2 | 3 | 0.4555966 | 12.39741 | 99991.895 | 97.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.6594904763
2 ^1A1 -106.5752174246
3 ^1A1 -106.5232358339
1 ^3A1 -106.6643887733
2 ^3A1 -106.5795614701
3 ^3A1 -106.5247267504
1 ^1B1 -106.5841389510
2 ^1B1 -106.5477597675
3 ^1B1 -106.5014138690
1 ^3B1 -106.5859249965
2 ^3B1 -106.5516482567
3 ^3B1 -106.5030970911
1 ^1B2 -106.5841389510
2 ^1B2 -106.5477597675
3 ^1B2 -106.5014138690
1 ^3B2 -106.5859249965
2 ^3B2 -106.5516482567
3 ^3B2 -106.5030970911
1 ^1A2 -106.4741276752
2 ^1A2 -106.4725216320
3 ^1A2 -106.4445962571
1 ^3A2 -106.4772763360
2 ^3A2 -106.4729130055
3 ^3A2 -106.4442137668
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 14552.749 1463.182
Date and time (Linux) : Wed Oct 9 17:12:12 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 2 minutes 35 seconds
Total wall time used in DALTON: 24 minutes 23 seconds
Date and time (Linux) : Wed Oct 9 17:12:12 2019
Host name : nazare065.cluster
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