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BSE-PES/Data/diatomics/LIF/TZ-FC/lif_lif-20.out
Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:12:19 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.000
*******************************************************************
*********** 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 0.53939379 Isotope 1
3 : 0.00000000 0.00000000 -1.46060621 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 -1.4606062148
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5393937852
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 : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.739252 0.000000 1.000000 0.000000
IC 5.739252 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 88056.60 MHz ( 2.937252 cm-1)
@ Nuclear repulsion energy : 13.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 Li dxy 15
66 Li dxy 21
67 Li fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.47272542 1.20154810 4.00793303
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 1.05 seconds
Total CPU time used in HERMIT: 1.09 seconds
Total wall time used in HERMIT: 0.18 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
-26.383511 -2.663393 -1.507691 -0.649752 -0.179955
-0.104897
Huckel EWMO eigenvalues for symmetry : 2
-0.741671 -0.118329
Huckel EWMO eigenvalues for symmetry : 3
-0.741671 -0.118329
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:12:20 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.595903439 2.02D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.962799
@ MULPOP Li 0.79; F -0.79;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.744170554 7.15D-01 -1.48D-01 4 1 1 0
Virial theorem: -V/T = 1.996506
@ MULPOP Li 0.30; F -0.30;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.766021540 2.04D-01 -2.19D-02 4 1 1 0
Virial theorem: -V/T = 1.984799
@ MULPOP Li 0.33; F -0.33;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.769650943 4.71D-02 -3.63D-03 4 1 1 0
Virial theorem: -V/T = 1.987633
@ MULPOP Li 0.29; F -0.29;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.770121964 1.24D-02 -4.71D-04 4 1 1 0
Virial theorem: -V/T = 1.987458
@ MULPOP Li 0.29; F -0.29;
-----------------------------------------------------------------------------
@ 6 -106.770162942 2.51D-03 -4.10D-05 4 1 1 0
Virial theorem: -V/T = 1.987485
@ MULPOP Li 0.29; F -0.29;
-----------------------------------------------------------------------------
@ 7 -106.770164345 4.21D-04 -1.40D-06 4 1 1 0
Virial theorem: -V/T = 1.987498
@ MULPOP Li 0.29; F -0.29;
-----------------------------------------------------------------------------
@ 8 -106.770164371 6.75D-05 -2.55D-08 4 1 1 0
Virial theorem: -V/T = 1.987496
@ MULPOP Li 0.29; F -0.29;
-----------------------------------------------------------------------------
@ 9 -106.770164371 1.27D-05 -7.75D-10 4 1 1 0
Virial theorem: -V/T = 1.987497
@ MULPOP Li 0.29; F -0.29;
-----------------------------------------------------------------------------
@ 10 -106.770164371 1.95D-06 -2.46D-11 4 1 1 0
Virial theorem: -V/T = 1.987497
@ MULPOP Li 0.29; F -0.29;
-----------------------------------------------------------------------------
@ 11 -106.770164371 3.68D-07 -5.54D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.770164371411 3.68D-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 -26.13172419 -2.42725939 -1.40911627 -0.52554545 0.01178103
0.05951970 0.11845715 0.19479422 0.23958563 0.30003213
0.39634302 0.58157049 0.74955605 0.75382739 0.76982747
1.00275141 1.15784291 1.34823031 1.63137085 2.33626992
2.58540901 3.32978259 3.95287802 5.01079488
2 B1 -0.55420013 0.04235050 0.15465871 0.27288752 0.43571069
0.74223550 0.77886220 0.90526594 1.05809985 1.43463418
2.85890448 4.46212470 7.46433583 7.49070804 9.21526355
9.53330142
3 B2 -0.55420013 0.04235050 0.15465871 0.27288752 0.43571069
0.74223550 0.77886220 0.90526594 1.05809985 1.43463418
2.85890448 4.46212470 7.46433583 7.49070804 9.21526355
9.53330142
4 A2 0.23958563 0.75382739 0.76982747 2.58540901 7.46264208
9.12875969
E(LUMO) : 0.01178103 au (symmetry 1)
- E(HOMO) : -0.52554545 au (symmetry 1)
------------------------------------------
gap : 0.53732648 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.576 0.081
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.770164371411
@ Nuclear repulsion: 13.500000000000
@ Electronic energy: -120.270164371411
@ Final gradient norm: 0.000000368446
Date and time (Linux) : Wed Oct 9 17:12:20 2019
Host name : nazare077.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 0.9658 0.1697 -0.0448 0.0315 -0.0119 -0.0514
2 Li :s 0.0000 0.0828 -0.6493 1.0550 -0.2171 0.1290 -0.8916
3 Li :s 0.0043 -0.0439 0.1440 -0.2995 0.4826 -0.2014 -0.7077
4 Li :s 0.0004 -0.0417 0.3200 -0.5210 -1.2646 0.8874 2.7698
5 Li :pz 0.0055 -0.0198 -0.6132 1.5484 0.0715 0.4732 0.9218
6 Li :pz -0.0031 0.0080 0.3203 -0.8658 0.0017 -0.9950 0.4119
7 Li :pz -0.0020 0.0083 0.2349 -0.5884 0.4773 1.0709 -0.8780
8 Li :dxx -0.0004 -0.0006 0.0276 -0.0448 -0.0183 -0.0146 0.0121
9 Li :dyy -0.0004 -0.0006 0.0276 -0.0448 -0.0183 -0.0146 0.0121
10 Li :dzz 0.0000 0.0039 -0.0162 0.0618 -0.0247 0.0334 0.0680
11 Li :dxx -0.0006 -0.0011 0.0260 -0.0347 0.0897 -0.0504 -0.3285
12 Li :dyy -0.0006 -0.0011 0.0260 -0.0347 0.0897 -0.0504 -0.3285
13 Li :dzz -0.0004 -0.0009 0.0293 -0.0782 0.0724 -0.1629 -0.4784
14 Li :fxxz 0.0001 0.0008 0.0092 -0.0223 0.0038 0.0251 -0.0273
15 Li :fyyz 0.0001 0.0008 0.0092 -0.0223 0.0038 0.0251 -0.0273
16 Li :fzzz 0.0001 0.0022 0.0001 -0.0031 0.0047 0.0249 -0.0351
17 F :s 0.9944 -0.0031 0.0047 0.0093 -0.0010 0.0060 0.0094
18 F :s -0.0183 0.1665 -0.9496 0.0230 0.0239 -0.0311 0.0331
19 F :s 0.0074 -0.0019 -0.0146 0.0318 -0.0044 -0.0011 0.0050
20 F :s -0.0032 -0.0366 0.1762 -0.4854 0.0742 -0.1517 -0.2551
21 F :pz -0.0004 -0.0990 0.0150 -0.9727 0.0229 -0.0407 0.0023
22 F :pz 0.0001 0.0062 0.0287 -0.0147 0.0015 -0.0179 0.0023
23 F :pz 0.0009 0.0191 -0.0189 0.0285 -0.0176 0.0571 0.1614
27 F :dxx 0.0030 -0.0019 -0.0136 0.0235 -0.0053 0.0027 0.0077
28 F :dyy 0.0030 -0.0019 -0.0136 0.0235 -0.0053 0.0027 0.0077
29 F :dzz 0.0029 0.0068 -0.0213 0.0370 -0.0009 -0.0028 0.0005
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0844 -0.0000 0.0292 -0.1300 0.1915 0.0067 0.0000
2 Li :s -0.7367 -0.0000 -0.0758 0.4082 0.6644 0.1733 0.0000
3 Li :s -0.5291 -0.0000 0.5618 0.6028 -0.6504 -1.1130 -0.0000
4 Li :s 1.4684 0.0000 0.6516 1.7144 -1.1679 -0.2812 -0.0000
5 Li :pz 0.7650 -0.0000 1.8654 -0.2145 -1.6743 -0.0618 -0.0000
6 Li :pz -1.9064 0.0000 -2.5205 1.0378 2.3595 0.4676 0.0000
7 Li :pz 0.4439 0.0000 -0.1317 -0.2297 0.1912 -0.1070 0.0000
8 Li :dxx 0.1018 -0.1300 -0.1861 0.0668 -0.3978 0.2176 0.6242
9 Li :dyy 0.1018 0.1300 -0.1861 0.0668 -0.3978 0.2176 -0.6242
10 Li :dzz 0.0256 0.0000 0.1296 0.2910 0.0618 -0.0099 -0.0000
11 Li :dxx -0.4039 0.5869 0.0545 -0.7200 0.5219 0.0339 -0.3946
12 Li :dyy -0.4039 -0.5869 0.0545 -0.7200 0.5219 0.0339 0.3946
13 Li :dzz 0.2204 0.0000 -0.9109 -0.8891 0.0199 0.4384 0.0000
14 Li :fxxz 0.0892 -0.0195 0.0407 -0.1191 -0.2694 -0.4742 -0.2582
15 Li :fyyz 0.0892 0.0195 0.0407 -0.1191 -0.2694 -0.4742 0.2582
16 Li :fzzz 0.0949 0.0000 0.0670 -0.1352 -0.2956 0.2750 -0.0000
17 F :s 0.0099 -0.0000 0.0336 0.0208 -0.0102 -0.0092 -0.0000
18 F :s 0.1362 -0.0000 0.2571 0.1123 0.1938 0.0289 -0.0000
19 F :s 0.0584 0.0000 -0.0920 0.0140 -0.1409 -0.0900 -0.0000
20 F :s -0.3530 0.0000 0.1195 -0.5861 1.3115 0.1160 0.0000
21 F :pz 0.0055 0.0000 0.2155 -0.0015 -0.1598 -0.0910 -0.0000
22 F :pz -0.0677 -0.0000 -0.0856 -0.0128 0.1080 0.0599 -0.0000
23 F :pz -0.0226 -0.0000 0.4084 0.3742 0.0866 -0.6731 -0.0000
24 F :dxx 0.0043 -0.0002 -0.0123 -0.0011 -0.0127 -0.0074 -0.0001
25 F :dyy 0.0043 0.0002 -0.0123 -0.0011 -0.0127 -0.0074 0.0001
27 F :dxx 0.0424 0.0084 -0.0580 0.0220 -0.1169 -0.0828 0.0093
28 F :dyy 0.0424 -0.0084 -0.0580 0.0220 -0.1169 -0.0828 -0.0093
29 F :dzz 0.0514 0.0000 -0.0831 -0.0026 -0.1040 -0.0501 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.5681 -0.2051 -0.1636 0.8067 -3.3643 0.6319 -0.0000
2 Li :px 0.2445 0.5824 1.9539 -1.4458 3.5906 -0.4576 0.0000
3 Li :px 0.2268 -1.1837 -0.9680 0.0945 0.6805 -0.2090 0.0000
4 Li :dxz -0.0404 -0.0220 0.0445 0.3424 0.3197 -0.3800 -0.0000
5 Li :dxz -0.0129 0.0930 -0.3979 -1.1390 -0.4013 0.4844 0.0000
6 Li :fxxx 0.0090 -0.0202 -0.0696 0.0387 -0.2210 -0.1206 -0.2041
7 Li :fxyy 0.0090 -0.0202 -0.0696 0.0387 -0.2210 -0.1206 0.6124
8 Li :fxzz -0.0011 -0.0229 -0.0716 0.1144 -0.1637 0.7232 -0.0000
9 F :px -0.8862 0.0611 -0.1301 0.2159 0.2857 0.0156 0.0000
10 F :px -0.0364 0.0044 -0.0372 -0.1200 -0.1088 -0.0171 -0.0000
11 F :px -0.0064 0.0187 -0.0076 0.0097 0.1284 -0.5802 0.0000
13 F :dxz 0.0249 -0.0016 0.0080 0.0043 0.0293 0.0228 0.0000
16 F :fxzz -0.0009 -0.0002 0.0020 0.0102 0.0082 0.0023 -0.0000
Orbital 8 9 10 11
1 Li :px 0.5223 -8.1480 -6.8301 -7.3807
2 Li :px 1.0701 3.6198 3.9981 3.8384
3 Li :px -0.5779 3.3155 2.5205 2.8426
4 Li :dxz -1.7818 -1.7153 -2.0127 -1.4903
5 Li :dxz 0.4948 0.3916 -0.2158 0.2080
6 Li :fxxx -0.2411 0.3723 0.0086 0.1500
7 Li :fxyy -0.2411 0.3723 0.0086 0.1500
8 Li :fxzz -0.8829 -0.3761 -0.9406 -0.3166
9 F :px 0.2338 0.3578 -0.0938 -0.3522
10 F :px -0.0046 0.2106 -1.6872 0.1355
11 F :px 1.4023 1.4505 4.5101 2.2896
12 F :dxz 0.0023 0.0195 0.0136 0.0020
13 F :dxz -0.0578 -0.0137 0.0835 -1.1743
14 F :fxxx -0.0020 -0.0160 0.1077 -0.0201
15 F :fxyy -0.0020 -0.0160 0.1077 -0.0201
16 F :fxzz -0.0003 -0.0150 0.1077 -0.0131
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.5681 -0.2051 -0.1636 0.8067 -3.3643 0.6319 0.0000
2 Li :py 0.2445 0.5824 1.9539 -1.4458 3.5906 -0.4576 -0.0000
3 Li :py 0.2268 -1.1837 -0.9680 0.0945 0.6805 -0.2090 -0.0000
4 Li :dyz -0.0404 -0.0220 0.0445 0.3424 0.3197 -0.3800 0.0000
5 Li :dyz -0.0129 0.0930 -0.3979 -1.1390 -0.4013 0.4844 -0.0000
6 Li :fxxy 0.0090 -0.0202 -0.0696 0.0387 -0.2210 -0.1206 0.6124
7 Li :fyyy 0.0090 -0.0202 -0.0696 0.0387 -0.2210 -0.1206 -0.2041
8 Li :fyzz -0.0011 -0.0229 -0.0716 0.1144 -0.1637 0.7232 0.0000
9 F :py -0.8862 0.0611 -0.1301 0.2159 0.2857 0.0156 -0.0000
10 F :py -0.0364 0.0044 -0.0372 -0.1200 -0.1088 -0.0171 0.0000
11 F :py -0.0064 0.0187 -0.0076 0.0097 0.1284 -0.5802 -0.0000
13 F :dyz 0.0249 -0.0016 0.0080 0.0043 0.0293 0.0228 -0.0000
16 F :fyzz -0.0009 -0.0002 0.0020 0.0102 0.0082 0.0023 0.0000
Orbital 8 9 10 11
1 Li :py 0.5223 -8.1480 -6.8301 -7.3807
2 Li :py 1.0701 3.6198 3.9981 3.8384
3 Li :py -0.5779 3.3155 2.5205 2.8426
4 Li :dyz -1.7818 -1.7153 -2.0127 -1.4903
5 Li :dyz 0.4948 0.3916 -0.2158 0.2080
6 Li :fxxy -0.2411 0.3723 0.0086 0.1500
7 Li :fyyy -0.2411 0.3723 0.0086 0.1500
8 Li :fyzz -0.8829 -0.3761 -0.9406 -0.3166
9 F :py 0.2338 0.3578 -0.0938 -0.3522
10 F :py -0.0046 0.2106 -1.6872 0.1355
11 F :py 1.4023 1.4505 4.5101 2.2896
12 F :dyz 0.0023 0.0195 0.0136 0.0020
13 F :dyz -0.0578 -0.0137 0.0835 -1.1743
14 F :fxxy -0.0020 -0.0160 0.1077 -0.0201
15 F :fyyy -0.0020 -0.0160 0.1077 -0.0201
16 F :fyzz -0.0003 -0.0150 0.1077 -0.0131
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2599 -1.2483 0.7382 -0.3538 0.0669 0.1320
2 Li :dxy 1.1739 0.7892 -0.4253 0.1370 -0.0420 -0.0493
3 Li :fxyz -0.0390 0.5163 0.8612 -0.3125 0.0121 0.1197
4 F :dxy -0.0005 0.0003 0.0176 -0.0071 -0.0292 1.1730
5 F :dxy 0.0169 -0.0186 -0.0108 1.0838 0.0060 -0.6515
6 F :fxyz -0.0012 0.0014 0.0005 -0.0056 1.0007 0.0313
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 17:12:20 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1317
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4273
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster MP2 energy : -107.0387581961188204
Iter. 1: Coupled cluster CC2 energy : -107.0386382780159948
Iter. 2: Coupled cluster CC2 energy : -107.0412206484282507
Iter. 3: Coupled cluster CC2 energy : -107.0419767910977242
Iter. 4: Coupled cluster CC2 energy : -107.0418665349990448
Iter. 5: Coupled cluster CC2 energy : -107.0418587047192602
Iter. 6: Coupled cluster CC2 energy : -107.0418857337770078
Iter. 7: Coupled cluster CC2 energy : -107.0418872790524176
Iter. 8: Coupled cluster CC2 energy : -107.0418851927641981
Iter. 9: Coupled cluster CC2 energy : -107.0418853651594873
Iter. 10: Coupled cluster CC2 energy : -107.0418853981350651
Iter. 11: Coupled cluster CC2 energy : -107.0418854123114301
Iter. 12: Coupled cluster CC2 energy : -107.0418854139095117
CC2 energy converged to within 0.10D-07 is -107.041885413910
Final 2-norm of the CC vector function: 1.63966025D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7701643714
Total MP2 energy: -107.0387581961
Total CC2 energy: -107.0418854139
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8890
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 72
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2352681185 6.4019711642
2 0.3161868986 8.6038831792
3 0.3643316138 9.9139675228
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.806617295432957
@@ 1 2 -106.725698515337669
@@ 1 3 -106.677553800113913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9337 %
Double Excitation Contribution : 7.0663 %
||T1||/||T2|| : 3.6265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.827096 |
| 1 1 | 2 2 | 30 | | -0.291421 |
| 1 1 | 3 2 | 31 | | 0.329521 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.070836 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.058961 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.063898 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.058961 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.063898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.192804
Printed all double excitations greater than 0.053165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8845 %
Double Excitation Contribution : 7.1155 %
||T1||/||T2|| : 3.6130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.232296 |
| 1 1 | 2 2 | 30 | | 0.845694 |
| 1 1 | 3 2 | 31 | | 0.287919 |
| 1 1 | 4 2 | 32 | | -0.202268 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.084560 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.056491 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | -0.059451 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.058441 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.056493 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | -0.059449 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.058441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.192753
Printed all double excitations greater than 0.053350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4586 %
Double Excitation Contribution : 7.5414 %
||T1||/||T2|| : 3.5015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.423695 |
| 1 1 | 3 2 | 31 | | -0.819673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.073308 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | 1684 | -0.058803 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.063178 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | 2659 | -0.058800 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.063178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.192311
Printed all double excitations greater than 0.054923
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 72
3 3.61696725D-01 2.36936325D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.23433420
2 0.31310716
3 0.36169672
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 2.369363D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2342603266 6.3745477534
2 0.3133941074 8.5278874664
3 0.3598770296 9.7927521202
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.807625087267937
@@ 1 2 -106.728491306480095
@@ 1 3 -106.682008384332121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3152 %
Double Excitation Contribution (+/-): 0.9507 % / 1.7341 %
||T1||/||T2|| : 6.0206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.839028 |
| 1 1 | 2 2 | 30 | | -0.311868 |
| 1 1 | 3 2 | 31 | | 0.332824 |
| 1 1 | 4 2 | 32 | | 0.207930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.034908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.032770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2421 %
Double Excitation Contribution (+/-): 0.9916 % / 1.7662 %
||T1||/||T2|| : 5.9380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.253479 |
| 1 1 | 2 2 | 30 | | 0.847295 |
| 1 1 | 3 2 | 31 | | 0.302406 |
| 1 1 | 4 2 | 32 | | -0.210179 |
| 1 1 | 6 2 | 34 | | -0.215030 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.036647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197223
Printed all double excitations greater than 0.033214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7376 %
Double Excitation Contribution (+/-): 0.8696 % / 1.3928 %
||T1||/||T2|| : 6.5727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 31 | | -0.244809 |
| 2 2 | 1 1 | 57 | | 0.563942 |
| 2 2 | 2 1 | 58 | | -0.311109 |
| 3 3 | 1 1 | 72 | | 0.564011 |
| 3 3 | 2 1 | 73 | | -0.311159 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.007850 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.010668 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.007383 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.007067 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.007188 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.008368 |
| 2 1 2 1 | 1 15 1 1 | 57 15 | (-) 1611 | 0.006202 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.009406 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.008782 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.006222 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.007020 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.010645 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.006284 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | 0.007937 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.010928 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.007709 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.007587 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.007842 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.009949 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.006216 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.006637 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.006150 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.019652 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.020920 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.008727 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.008653 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.008602 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.008503 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.012118 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.012637 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006309 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006466 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.007909 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.008431 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008568 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009534 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.007369 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.007597 |
| 2 1 2 1 | 1 16 1 2 | 57 44 | (+) 1640 | -0.006491 |
| 2 1 2 1 | 1 16 1 2 | 57 44 | (-) 1640 | 0.006897 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.007067 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007189 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.008367 |
| 3 1 3 1 | 1 15 1 1 | 72 15 | (-) 2571 | 0.006202 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.009402 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.008783 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.006222 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.007020 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.010646 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.006285 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | 0.007938 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.010928 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.007709 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.007587 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.007842 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.009949 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.006216 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.006637 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.006150 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.019655 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.020923 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.008729 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.008655 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.008602 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.008503 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.012121 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.012640 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006310 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006467 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.007911 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.008433 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.008569 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009536 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.007369 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.007597 |
| 3 1 3 1 | 1 16 1 2 | 72 44 | (+) 2600 | -0.006491 |
| 3 1 3 1 | 1 16 1 2 | 72 44 | (-) 2600 | 0.006897 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.016210 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.019935 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.021691 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010701 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.015989 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.015875 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.007174 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010055 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009005 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.007884 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.019965 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.021801 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.014026 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.017825 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.017287 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.018323 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.018695 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008840 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009629 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.012234 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.013846 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.012496 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.013936 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.021806 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.014032 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.016621 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.008639 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.006184 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010602 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.008604 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006177 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007769 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.006827 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.017827 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.017289 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.008641 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.006185 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.018322 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.018695 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010604 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008606 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008841 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009631 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.012237 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.013849 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006178 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007771 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.012497 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.013938 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.006828 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.016216 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.019937 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.021691 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010703 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.015992 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.015876 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.007176 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010057 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009006 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.007885 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006331 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006331 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006332 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.197725
Printed all double excitations greater than 0.006017
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2964288436 8.0662391528
2 0.3076393724 8.3712931594
3 0.3768998214 10.2559658476
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.745456570358343
@@ 2 2 -106.734246041549554
@@ 2 3 -106.664985592553137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3339 %
Double Excitation Contribution : 6.6661 %
||T1||/||T2|| : 3.7418
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 | 31 | | 0.826821 |
| 1 2 | 2 1 | 32 | | -0.303612 |
| 1 2 | 3 1 | 33 | | 0.316700 |
| 1 2 | 4 1 | 34 | | 0.202976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.069016 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.058221 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.071555 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.057054 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.058246 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.060724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.193219
Printed all double excitations greater than 0.051637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8624 %
Double Excitation Contribution : 7.1376 %
||T1||/||T2|| : 3.6070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.864254 |
| 2 1 | 2 2 | 17 | | -0.391452 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.063377 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.060353 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.064436 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061266 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.059256 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.063630 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.078625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.192730
Printed all double excitations greater than 0.053432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3796 %
Double Excitation Contribution : 6.6204 %
||T1||/||T2|| : 3.7556
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 | 31 | | 0.250933 |
| 1 2 | 2 1 | 32 | | 0.838949 |
| 1 2 | 3 1 | 33 | | 0.291898 |
| 1 2 | 4 1 | 34 | | -0.206839 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | -0.066967 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062287 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.067795 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.063123 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.053910 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.057170 |
| 1 1 2 1 | 23 15 1 2 | 53 43 | 2741 | -0.054253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193266
Printed all double excitations greater than 0.051460
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2947346664 8.0201382466
2 0.3065410760 8.3414069948
3 0.3749370595 10.2025563795
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.747150747538072
@@ 2 2 -106.735344337922953
@@ 2 3 -106.666948354448905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6905 %
Double Excitation Contribution (+/-): 0.7166 % / 1.5929 %
||T1||/||T2|| : 6.5038
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 | 31 | | 0.833677 |
| 1 2 | 2 1 | 32 | | -0.325138 |
| 1 2 | 3 1 | 33 | | 0.318515 |
| 1 2 | 4 1 | 34 | | 0.226107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.030637 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.033634 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.030530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197677
Printed all double excitations greater than 0.030394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2510 %
Double Excitation Contribution (+/-): 0.9452 % / 1.8038 %
||T1||/||T2|| : 5.9478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.875605 |
| 2 1 | 2 2 | 17 | | -0.410891 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.039774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197232
Printed all double excitations greater than 0.033160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5478 %
Double Excitation Contribution (+/-): 0.7834 % / 1.6687 %
||T1||/||T2|| : 6.3072
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 | 31 | | 0.286218 |
| 1 2 | 2 1 | 32 | | 0.839314 |
| 1 2 | 3 1 | 33 | | 0.296315 |
| 1 2 | 4 1 | 34 | | -0.228635 |
| 1 2 | 6 1 | 36 | | -0.202133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | 0.032968 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.031448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197533
Printed all double excitations greater than 0.031319
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2964288436 8.0662391528
2 0.3076393724 8.3712931594
3 0.3768998214 10.2559658476
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.745456570358400
@@ 3 2 -106.734246041549540
@@ 3 3 -106.664985592553180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3339 %
Double Excitation Contribution : 6.6661 %
||T1||/||T2|| : 3.7418
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 | 37 | | 0.826821 |
| 1 3 | 2 1 | 38 | | -0.303612 |
| 1 3 | 3 1 | 39 | | 0.316700 |
| 1 3 | 4 1 | 40 | | 0.202976 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.057054 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.060724 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.069016 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.058221 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.071555 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.058246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.193219
Printed all double excitations greater than 0.051637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8624 %
Double Excitation Contribution : 7.1376 %
||T1||/||T2|| : 3.6070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.864254 |
| 3 1 | 2 2 | 17 | | -0.391452 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061266 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.059256 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.063630 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.063377 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.060353 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.064436 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.078625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.192730
Printed all double excitations greater than 0.053432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3796 %
Double Excitation Contribution : 6.6204 %
||T1||/||T2|| : 3.7556
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 | 37 | | 0.250933 |
| 1 3 | 2 1 | 38 | | 0.838949 |
| 1 3 | 3 1 | 39 | | 0.291898 |
| 1 3 | 4 1 | 40 | | -0.206839 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | -0.066967 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.053910 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.057170 |
| 1 1 3 1 | 6 23 1 2 | 42 51 | 3242 | -0.054253 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062287 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.067795 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.063123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193266
Printed all double excitations greater than 0.051460
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2947346664 8.0201382466
2 0.3065410760 8.3414069948
3 0.3749370595 10.2025563795
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.747150747538115
@@ 3 2 -106.735344337922939
@@ 3 3 -106.666948354448948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6905 %
Double Excitation Contribution (+/-): 0.7166 % / 1.5929 %
||T1||/||T2|| : 6.5038
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 | 37 | | 0.833677 |
| 1 3 | 2 1 | 38 | | -0.325138 |
| 1 3 | 3 1 | 39 | | 0.318515 |
| 1 3 | 4 1 | 40 | | 0.226107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.030530 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.030637 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.033634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197677
Printed all double excitations greater than 0.030394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2510 %
Double Excitation Contribution (+/-): 0.9452 % / 1.8038 %
||T1||/||T2|| : 5.9478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.875605 |
| 3 1 | 2 2 | 17 | | -0.410891 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.039774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197232
Printed all double excitations greater than 0.033160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5478 %
Double Excitation Contribution (+/-): 0.7834 % / 1.6687 %
||T1||/||T2|| : 6.3072
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 | 37 | | 0.286218 |
| 1 3 | 2 1 | 38 | | 0.839314 |
| 1 3 | 3 1 | 39 | | 0.296315 |
| 1 3 | 4 1 | 40 | | -0.228635 |
| 1 3 | 6 1 | 42 | | -0.202133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | 0.032968 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.031448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197533
Printed all double excitations greater than 0.031319
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3669611868 9.9855218433
2 0.3682229344 10.0198557429
3 0.4471484595 12.1675285303
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.674924227139755
@@ 4 2 -106.673662479507144
@@ 4 3 -106.594736954410337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3233 %
Double Excitation Contribution : 6.6767 %
||T1||/||T2|| : 3.7386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.610427 |
| 2 3 | 2 1 | 29 | | -0.283725 |
| 3 2 | 1 1 | 13 | | 0.610634 |
| 3 2 | 2 1 | 14 | | -0.283821 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012389 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.012385 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.013730 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.013432 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.013427 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.013725 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.015472 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.020443 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022751 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.033949 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.033912 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.026363 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.017419 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.022207 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.015202 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.013403 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.046402 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.019066 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.027674 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.018492 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.020791 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.016452 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.015061 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043139 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.041160 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.042842 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.021086 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.029560 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.029871 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.016580 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012116 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.012961 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.019910 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.015245 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.020322 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.013335 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.011590 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010913 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012698 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015808 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.018273 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.013518 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010917 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012703 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015812 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.018276 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.013521 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.029307 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.048550 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.046431 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.048922 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013963 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.021513 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.015458 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.020430 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.046391 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.019057 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.027661 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.018484 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.020784 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.048539 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.046420 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.048903 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022740 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033935 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.033902 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.016571 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.012112 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013965 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.021506 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.017410 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.022196 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.015197 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013399 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.016449 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.015058 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.026350 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043129 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.041149 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.042825 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.021076 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.029547 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.029863 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.029293 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012962 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.019903 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.015237 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.020313 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.013330 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.011586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.193208
Printed all double excitations greater than 0.010336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5021 %
Double Excitation Contribution : 6.4979 %
||T1||/||T2|| : 3.7934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.612837 |
| 2 3 | 2 1 | 29 | | -0.280711 |
| 3 2 | 1 1 | 13 | | -0.612809 |
| 3 2 | 2 1 | 14 | | 0.280703 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.012440 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.012441 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.013786 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.013786 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.013786 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.013786 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.015556 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.020553 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.022827 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.034046 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.034033 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.026002 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.016503 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.021452 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.014955 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.013197 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.046624 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.019149 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.027787 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.018572 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.020877 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.016517 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.015117 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.042924 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.041208 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043040 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.021231 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.029856 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.030110 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.016367 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.011976 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.012149 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.018759 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.014961 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.019854 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.013553 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.011639 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010959 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012756 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015876 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.018350 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.013573 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010959 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012755 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015874 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.018347 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.013572 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.026002 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.047374 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.046265 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.048854 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.018758 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.015553 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.020553 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.046628 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.019147 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.027787 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.018573 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.020879 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047381 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.046269 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.048852 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022827 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.034047 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.034036 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.016371 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.011974 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.018760 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.016507 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.021454 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.014952 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013194 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.016519 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.015118 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.026002 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042929 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.041212 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043038 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.021231 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.029857 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.030114 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.026002 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012144 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.018760 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.014964 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.019855 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.013550 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.011637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.193393
Printed all double excitations greater than 0.010196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2524 %
Double Excitation Contribution : 6.7476 %
||T1||/||T2|| : 3.7175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.269005 |
| 2 3 | 2 1 | 29 | | 0.559310 |
| 3 2 | 1 1 | 13 | | 0.269003 |
| 3 2 | 2 1 | 14 | | 0.559313 |
| 4 1 | 1 2 | 7 | | -0.342728 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.011266 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.011265 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.012611 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.012074 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.012073 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.012611 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.028902 |
| 4 1 1 1 | 6 14 1 1 | 6 14 | 4648 | -0.012196 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.020160 |
| 4 1 1 1 | 5 14 2 1 | 11 14 | 4653 | 0.011872 |
| 4 1 1 1 | 6 14 2 1 | 12 14 | 4654 | -0.012076 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | -0.023550 |
| 4 1 1 1 | 2 15 1 1 | 2 15 | 4686 | 0.022486 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | 0.025112 |
| 4 1 1 1 | 6 15 1 1 | 6 15 | 4690 | 0.013590 |
| 4 1 1 1 | 1 15 2 1 | 7 15 | 4691 | 0.018151 |
| 4 1 1 1 | 2 15 2 1 | 8 15 | 4692 | -0.017177 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.011307 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.011591 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.015606 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.016694 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.013161 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.038899 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.045654 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.018935 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.031185 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.029489 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.010757 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.010970 |
| 3 1 2 1 | 1 14 1 1 | 13 14 | 4655 | -0.011823 |
| 3 1 2 1 | 2 14 1 1 | 14 14 | 4656 | 0.010844 |
| 3 1 2 1 | 15 14 1 1 | 27 14 | 4669 | 0.013041 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.024417 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.012846 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.018255 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.021350 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.018740 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.010692 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.013586 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.014878 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.013480 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.016704 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.039117 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.017100 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.025235 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | -0.014720 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.018082 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.014999 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.019633 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.041201 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.033959 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.040916 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017329 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.027336 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.025850 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.010912 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | -0.012469 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | -0.023550 |
| 2 1 3 1 | 2 14 1 1 | 29 14 | 4671 | 0.022486 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | 0.025112 |
| 2 1 3 1 | 6 14 1 1 | 33 14 | 4675 | 0.013590 |
| 2 1 3 1 | 7 14 1 1 | 34 14 | 4676 | 0.018151 |
| 2 1 3 1 | 8 14 1 1 | 35 14 | 4677 | -0.017177 |
| 2 1 3 1 | 15 14 1 1 | 42 14 | 4684 | 0.013041 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.014784 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.021366 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.023946 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.022072 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | -0.011231 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.014117 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.016323 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.012330 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | -0.014302 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.022201 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.045584 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.011308 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.024415 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.012847 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.021366 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.023944 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.022073 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.011592 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.015607 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.016693 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | -0.013477 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.016701 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.039120 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.017099 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.025233 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.022198 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.045586 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.038902 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.045654 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.018933 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.031184 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.029491 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.010758 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.010971 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.013162 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | -0.011230 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.014117 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.016324 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | -0.014720 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.018082 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.015000 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | -0.014303 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.018256 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.021348 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.018741 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.010694 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.013587 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.014877 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.014786 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.012331 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.019630 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.041203 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.033961 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.040916 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017327 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.027334 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.025851 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.010914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193135
Printed all double excitations greater than 0.010390
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3648455927 9.9279536014
2 0.3679336388 10.0119836084
3 0.4450111360 12.1093689991
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.677039821168336
@@ 4 2 -106.673951775137226
@@ 4 3 -106.596874277919540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6732 %
Double Excitation Contribution (+/-): 0.7104 % / 1.6164 %
||T1||/||T2|| : 6.4790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.613853 |
| 2 3 | 2 1 | 29 | | -0.304176 |
| 3 2 | 1 1 | 13 | | 0.613841 |
| 3 2 | 2 1 | 14 | | -0.304172 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006221 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006220 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006737 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006892 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006892 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006737 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.006875 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.007740 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.009273 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.010221 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011410 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017088 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.017046 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011219 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.008858 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011369 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.008242 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.007242 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.021465 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.023218 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009099 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.009548 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.013277 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.013867 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.008696 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.009253 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009360 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010415 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.008086 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008250 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.007099 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.007554 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014843 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020666 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017995 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.020323 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.019249 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021324 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.010168 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010578 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.014095 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014883 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014257 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015014 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008180 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008844 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006178 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006443 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.008708 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.007690 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008369 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010352 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007349 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007243 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006291 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.006267 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006366 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.007696 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007927 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.006412 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009163 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.006452 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006782 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006366 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.007695 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007926 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.006412 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009162 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | -0.006452 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006782 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012693 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023375 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022966 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024369 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.009580 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.006873 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.007738 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.009273 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.010221 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.021466 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.023219 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009098 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009547 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.013277 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.013867 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.008696 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.009254 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009361 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010416 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023378 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.022966 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024368 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011410 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017088 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017047 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008181 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.008844 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006178 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006442 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009580 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.008858 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011369 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.008241 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007242 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008087 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008251 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.007099 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.007554 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011219 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020668 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020324 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021322 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010577 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014884 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015015 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012694 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014845 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.008708 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.007690 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010352 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007242 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006267 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017995 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.019247 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008369 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010168 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.014096 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007349 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014258 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.006102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5572 %
Double Excitation Contribution (+/-): 0.7416 % / 1.7012 %
||T1||/||T2|| : 6.3196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.625192 |
| 2 3 | 2 1 | 29 | | -0.288279 |
| 3 2 | 1 1 | 13 | | -0.624906 |
| 3 2 | 2 1 | 14 | | 0.288149 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006343 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006346 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006875 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.006875 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006878 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006878 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.007041 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.007922 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.009501 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.010470 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011672 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.017465 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.017418 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.011740 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.008783 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011136 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007900 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.006895 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.021971 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.023764 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.009304 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.009759 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.013556 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.014162 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.008893 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.009465 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009566 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010642 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008255 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.008421 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.007240 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.007708 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.015659 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021374 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.018803 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.020881 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.020002 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021787 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010589 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010781 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.014509 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015106 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014625 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.015279 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007762 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008401 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.008813 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.007366 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008487 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.010052 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007276 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.006725 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006505 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.007857 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.008096 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.006547 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009358 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.006583 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006923 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006501 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.007854 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.008092 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.006544 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009354 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | 0.006581 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.006920 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.014756 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024654 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.023706 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025052 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006731 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.010433 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.007049 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.007932 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.009509 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.010479 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.021978 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.023772 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009310 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009765 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.013564 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.014170 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.008898 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.009469 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009571 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010646 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024662 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023714 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025065 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011679 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017475 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017425 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.007765 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.008404 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006732 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010436 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.008787 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011141 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007904 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.006898 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008258 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008424 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.007243 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.007710 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011748 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021381 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020888 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021798 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010787 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.015114 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015286 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014766 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.015664 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.008816 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.007369 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010057 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006729 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018809 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.020012 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008492 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010595 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.014516 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007279 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.006252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5432 %
Double Excitation Contribution (+/-): 0.7777 % / 1.6791 %
||T1||/||T2|| : 6.3011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.307448 |
| 2 3 | 2 1 | 29 | | 0.587402 |
| 3 2 | 1 1 | 13 | | 0.307499 |
| 3 2 | 2 1 | 14 | | 0.587468 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006320 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.006606 |
| 1 2 3 1 | 23 4 1 2 | 59 19 | (+) 1211 | -0.006378 |
| 3 1 1 2 | 4 1 2 1 | 19 31 | (+) 1939 | -0.006378 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.006606 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006319 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.008149 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | (-) 4685 | 0.006656 |
| 4 1 1 1 | 2 15 1 1 | 2 15 | (-) 4686 | -0.006369 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | -0.007111 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.006584 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.008878 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.009481 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.006531 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.020415 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.022902 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.009965 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.016419 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.015474 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.012788 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.013918 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.006992 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.007389 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.020724 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012393 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.011037 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.012101 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011658 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.011206 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.006756 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007726 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.007685 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.008445 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.006658 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.007412 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.008276 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.008979 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.018971 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.020347 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008047 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008857 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.012582 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.013091 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (+) 5255 | -0.007224 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | 0.007719 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.008415 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.009467 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.007602 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007895 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.011766 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018087 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.016922 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.017824 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.015710 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.020413 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.009047 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.009124 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.013935 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.014400 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012961 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.013557 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | (-) 4670 | 0.006656 |
| 2 1 3 1 | 2 14 1 1 | 29 14 | (-) 4671 | -0.006369 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | -0.007111 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.007448 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014146 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.013584 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.013087 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (+) 5222 | -0.007234 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007372 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.008532 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | (-) 5229 | 0.006447 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | (+) 5258 | -0.007094 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | (-) 5258 | 0.007457 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.013118 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.020396 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.012787 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.013917 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.006990 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.007387 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014142 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.013583 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.013087 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.006583 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.008876 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.009479 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.006653 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.007406 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.008273 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.008976 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.018971 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.020347 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008044 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.008854 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.012579 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.013089 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.013115 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.020398 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.020415 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.022896 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.009963 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.016417 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.015474 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.006528 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (+) 6512 | -0.007234 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007373 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.008533 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (+) 6545 | -0.007223 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | 0.007718 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.008415 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.009467 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.007603 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007896 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | (+) 6548 | -0.007095 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | (-) 6548 | 0.007458 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012390 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.012100 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.011205 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007724 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.008443 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.007445 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | (-) 6519 | 0.006447 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.020718 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.011764 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018089 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.017824 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.020408 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.009122 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.014398 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.013558 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.011035 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.016923 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011657 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.015706 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.009046 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.006754 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.013933 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007684 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.197528
Printed all double excitations greater than 0.006270
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.0418854139095117
Iter. 1: Coupled cluster CCSD energy : -107.0341602976573938
Iter. 2: Coupled cluster CCSD energy : -107.0367091549414198
Iter. 3: Coupled cluster CCSD energy : -107.0378564155261074
Iter. 4: Coupled cluster CCSD energy : -107.0377641811246150
Iter. 5: Coupled cluster CCSD energy : -107.0377389187706001
Iter. 6: Coupled cluster CCSD energy : -107.0377355163199695
Iter. 7: Coupled cluster CCSD energy : -107.0377292043229716
Iter. 8: Coupled cluster CCSD energy : -107.0377283620230457
Iter. 9: Coupled cluster CCSD energy : -107.0377297789056001
Iter. 10: Coupled cluster CCSD energy : -107.0377298716862100
Iter. 11: Coupled cluster CCSD energy : -107.0377300323926875
Iter. 12: Coupled cluster CCSD energy : -107.0377300971099288
Iter. 13: Coupled cluster CCSD energy : -107.0377300753698506
Iter. 14: Coupled cluster CCSD energy : -107.0377300506249014
Iter. 15: Coupled cluster CCSD energy : -107.0377300509136518
CCSD energy converged to within 0.10D-07 is -107.037730050914
Final 2-norm of the CC vector function: 1.04875085D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7701643714
Total RSTAR energy: -107.0418854139
Total CCSD energy: -107.0377300509
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8890
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2704802950 7.3601432272
2 0.3538900215 9.6298373428
3 0.4068241224 11.0702475001
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.767249755960478
@@ 1 2 -106.683840029423635
@@ 1 3 -106.630905928527966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5369 %
Double Excitation Contribution : 4.4631 %
||T1||/||T2|| : 4.6266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.811368 |
| 1 1 | 2 2 | 30 | | -0.323624 |
| 1 1 | 3 2 | 31 | | 0.342072 |
| 1 1 | 4 2 | 32 | | 0.230460 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.048101 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.044894 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.044894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195486
Printed all double excitations greater than 0.042252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6248 %
Double Excitation Contribution : 4.3752 %
||T1||/||T2|| : 4.6750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.262048 |
| 1 1 | 2 2 | 30 | | 0.817469 |
| 1 1 | 3 2 | 31 | | 0.336714 |
| 1 1 | 4 2 | 32 | | -0.218107 |
| 1 1 | 6 2 | 34 | | -0.214495 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.057594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195576
Printed all double excitations greater than 0.041834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5822 %
Double Excitation Contribution : 4.4178 %
||T1||/||T2|| : 4.6514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.384263 |
| 1 1 | 3 2 | 31 | | -0.645947 |
| 2 2 | 1 1 | 57 | | 0.385368 |
| 3 3 | 1 1 | 72 | | 0.388241 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 16 3 2 1 | 44 3 | 949 | 0.011878 |
| 1 1 1 1 | 18 3 2 1 | 46 3 | 1038 | 0.010857 |
| 1 1 1 1 | 3 4 2 1 | 31 4 | 469 | 0.010906 |
| 1 1 1 1 | 3 6 2 1 | 31 6 | 471 | 0.012234 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | 414 | -0.009427 |
| 1 1 1 1 | 3 8 2 1 | 31 8 | 473 | 0.016721 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | 419 | -0.009066 |
| 1 1 1 1 | 3 13 2 1 | 31 13 | 478 | 0.015295 |
| 1 1 1 1 | 3 15 2 1 | 31 15 | 480 | 0.015304 |
| 1 1 1 1 | 3 19 2 1 | 31 19 | 484 | 0.011576 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.023841 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.009517 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | 0.018395 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | 849 | -0.015435 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | 0.012169 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | 932 | 0.010663 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | 975 | -0.010355 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.014722 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.038904 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | 661 | -0.017216 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | -0.032972 |
| 1 1 1 1 | 13 3 2 2 | 41 31 | 851 | 0.021039 |
| 1 1 1 1 | 14 3 2 2 | 42 31 | 892 | -0.020762 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | 934 | -0.020002 |
| 1 1 1 1 | 16 3 2 2 | 44 31 | 977 | 0.019763 |
| 1 1 1 1 | 20 3 2 2 | 48 31 | 1159 | 0.010948 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | 2146 | 0.008456 |
| 2 1 2 1 | 10 3 1 1 | 66 3 | 2148 | -0.013998 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | 1604 | -0.008553 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | 1609 | -0.009937 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | 1625 | -0.013620 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.018576 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.018597 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.019397 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | 1982 | -0.013216 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | 2045 | -0.015847 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.017289 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | 1627 | 0.013024 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | 1684 | -0.027578 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | 1742 | 0.029087 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.035019 |
| 2 1 2 1 | 7 3 1 2 | 63 31 | 1984 | 0.019723 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | 2047 | 0.029697 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | 2111 | -0.027495 |
| 2 1 2 1 | 11 3 1 2 | 67 31 | 2242 | 0.010096 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | 1630 | -0.017509 |
| 2 1 2 1 | 4 7 1 2 | 60 35 | 1805 | -0.008589 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | 1632 | 0.008540 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | 1636 | 0.012932 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | 1637 | -0.009831 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | 1638 | 0.010059 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | 3241 | 0.008456 |
| 3 1 3 1 | 10 3 1 1 | 81 3 | 3243 | -0.013998 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | 2564 | -0.008617 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | 2569 | -0.010011 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | 2585 | -0.013654 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.018592 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.018601 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.019400 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | 3032 | -0.013216 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | 3110 | -0.015847 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.017289 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | 2587 | 0.013011 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | 2659 | -0.027569 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | 2732 | 0.029088 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.035016 |
| 3 1 3 1 | 7 3 1 2 | 78 31 | 3034 | 0.019724 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | 3112 | 0.029697 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | 3191 | -0.027495 |
| 3 1 3 1 | 11 3 1 2 | 82 31 | 3352 | 0.010096 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | 2590 | -0.017648 |
| 3 1 3 1 | 4 7 1 2 | 75 35 | 2810 | -0.008585 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | 2592 | 0.008598 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | 2596 | 0.013029 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | 2597 | -0.009904 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | 2598 | 0.010135 |
| 2 2 2 2 | 1 1 1 1 | 57 57 | 1653 | -0.010858 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.025123 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.022406 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | 1827 | -0.025912 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | 2010 | -0.013241 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | 2073 | -0.020801 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.020610 |
| 2 2 2 2 | 2 2 1 1 | 58 58 | 1711 | -0.008499 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | 1769 | 0.009081 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | 1828 | 0.011850 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.017691 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | 2685 | 0.020044 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.017758 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | 2832 | -0.020016 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | 3060 | -0.010527 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | 3138 | -0.015602 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | 3217 | 0.015831 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | 2614 | 0.020140 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | 2686 | -0.013300 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | 2833 | 0.008902 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.017877 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | 2616 | -0.020156 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | 2688 | 0.008956 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | 2619 | -0.010606 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | 2620 | -0.015718 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | 2621 | 0.015949 |
| 3 3 3 3 | 1 1 1 1 | 72 72 | 2628 | -0.010939 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.025313 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.022581 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | 2847 | -0.026109 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | 3075 | -0.013341 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | 3153 | -0.020957 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.020763 |
| 3 3 3 3 | 2 2 1 1 | 73 73 | 2701 | -0.008568 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | 2774 | 0.009171 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | 2848 | 0.011956 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | 4042 | 0.008512 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | 4823 | -0.009355 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | 5633 | -0.009355 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | 6122 | 0.008575 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | 6383 | -0.009425 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | 7200 | 0.009424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.195532
Printed all double excitations greater than 0.008407
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2670912423 7.2679224126
2 0.3487397369 9.4896909705
3 0.3822067646 10.4003751188
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.770638808640840
@@ 1 2 -106.688990313997067
@@ 1 3 -106.655523286329114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4374 %
Double Excitation Contribution (+/-): 0.4557 % / 1.1069 %
||T1||/||T2|| : 7.9369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.811823 |
| 1 1 | 2 2 | 30 | | -0.346601 |
| 1 1 | 3 2 | 31 | | 0.344495 |
| 1 1 | 4 2 | 32 | | 0.243611 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | 0.005530 |
| 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | 0.005468 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | 0.009776 |
| 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | 0.005194 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | -0.007466 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | -0.005990 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | -0.006915 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.006513 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | 0.007398 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.010486 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | 0.009387 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009721 |
| 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | 0.007249 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.006231 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.022962 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.010826 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.020203 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | -0.012793 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | 0.012545 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.012560 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | -0.012405 |
| 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | -0.006831 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.009161 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.008294 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.005956 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.005326 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.005210 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.008909 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008834 |
| 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | 0.005033 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.005818 |
| 1 1 1 1 | 16 3 2 2 | 44 31 | (-) 977 | -0.006148 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.006534 |
| 1 1 1 1 | 12 4 2 2 | 40 32 | (-) 812 | 0.005659 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.008799 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.007432 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.009412 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.014608 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.018469 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.014741 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.017845 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.018351 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.022828 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.009338 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.012213 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.015501 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.019012 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.013818 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.017089 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | -0.005447 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | -0.006345 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.005329 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.007628 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.006177 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.007833 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.006901 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.009322 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.005546 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.006127 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.007779 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.006020 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.007481 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.006110 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.008290 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.005316 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.006734 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.008497 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.010907 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.007567 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.009127 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.005014 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.006593 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.005282 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.005312 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.006766 |
| 2 1 2 1 | 8 4 1 2 | 64 32 | (-) 2048 | -0.005854 |
| 2 1 2 1 | 9 4 1 2 | 65 32 | (-) 2112 | 0.005007 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.008799 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.007432 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.009412 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.014608 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.018469 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.014741 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.017845 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.018351 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.022828 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.009338 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.012213 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.015501 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.019012 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.013818 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.017089 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | -0.005447 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | -0.006345 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.005329 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.007628 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.006177 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.007833 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.006901 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.009322 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.005546 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.006127 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.007779 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.006020 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.007481 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.006110 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.008290 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.005316 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.006734 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.008497 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.010907 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.007567 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.009127 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.005014 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.006593 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.005282 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.005312 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.006766 |
| 3 1 3 1 | 8 4 1 2 | 79 32 | (-) 3113 | -0.005854 |
| 3 1 3 1 | 9 4 1 2 | 80 32 | (-) 3192 | 0.005007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.005000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4771 %
Double Excitation Contribution (+/-): 0.4607 % / 1.0622 %
||T1||/||T2|| : 8.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.279984 |
| 1 1 | 2 2 | 30 | | 0.800690 |
| 1 1 | 3 2 | 31 | | 0.358481 |
| 1 1 | 4 2 | 32 | | -0.217800 |
| 1 1 | 6 2 | 34 | | -0.269645 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 1 | 36 2 | (+) 632 | 0.005401 |
| 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | 0.009558 |
| 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | -0.007804 |
| 1 1 1 1 | 18 2 2 1 | 46 2 | (+) 1037 | -0.005983 |
| 1 1 1 1 | 18 2 2 1 | 46 2 | (-) 1037 | -0.006600 |
| 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.006290 |
| 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | 0.007350 |
| 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.009932 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | 0.009459 |
| 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | 0.008748 |
| 1 1 1 1 | 2 19 2 1 | 30 19 | (-) 454 | 0.006954 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.008180 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.009637 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.007294 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.004941 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.022437 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.010065 |
| 1 1 1 1 | 9 2 2 2 | 37 30 | (-) 696 | 0.005445 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.019363 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | -0.015939 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.013070 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.011416 |
| 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.010845 |
| 1 1 1 1 | 20 2 2 2 | 48 30 | (-) 1158 | -0.006697 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.010623 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008918 |
| 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | -0.006260 |
| 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | 0.005859 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.005403 |
| 1 1 1 1 | 16 3 2 2 | 44 31 | (-) 977 | -0.005359 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.006028 |
| 1 1 1 1 | 12 4 2 2 | 40 32 | (-) 812 | -0.005280 |
| 1 1 1 1 | 12 6 2 2 | 40 34 | (-) 814 | -0.005442 |
| 1 1 1 1 | 13 6 2 2 | 41 34 | (-) 854 | 0.006307 |
| 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | 0.008735 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.005674 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.006693 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.005918 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.006052 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.007013 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.008140 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.005694 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.006663 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.005864 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.007663 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.008724 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.014248 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.016453 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.015624 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.018926 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.016111 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.019550 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.010808 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.013566 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.012985 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.016448 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.015203 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.018152 |
| 2 1 2 1 | 11 2 1 2 | 67 30 | (+) 2241 | -0.005408 |
| 2 1 2 1 | 11 2 1 2 | 67 30 | (-) 2241 | -0.006218 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.006578 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.007816 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.007378 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.008042 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.007985 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.009503 |
| 2 1 2 1 | 7 3 1 2 | 63 31 | (-) 1984 | -0.005409 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.006555 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.007876 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.006558 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.007819 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.004940 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.005759 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | 0.006143 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | (+) 2114 | -0.005541 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | -0.006575 |
| 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | 0.008735 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.005674 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.006693 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.005918 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.006052 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.007013 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.008140 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.005694 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.006663 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.005864 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.007663 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.008724 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.014248 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.016453 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.015624 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.018926 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.016111 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.019550 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.010808 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.013566 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.012985 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.016448 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.015203 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.018152 |
| 3 1 3 1 | 11 2 1 2 | 82 30 | (+) 3351 | -0.005408 |
| 3 1 3 1 | 11 2 1 2 | 82 30 | (-) 3351 | -0.006218 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.006578 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.007816 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.007378 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.008042 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.007985 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.009503 |
| 3 1 3 1 | 7 3 1 2 | 78 31 | (-) 3034 | -0.005409 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.006555 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.007876 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.006558 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.007819 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.004940 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.005759 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | 0.006143 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | (+) 3194 | -0.005541 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | -0.006575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.004936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7252 %
Double Excitation Contribution (+/-): 0.4471 % / 0.8277 %
||T1||/||T2|| : 8.8001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.552006 |
| 2 2 | 2 1 | 58 | | -0.372265 |
| 3 3 | 1 1 | 72 | | 0.552087 |
| 3 3 | 2 1 | 73 | | -0.372315 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.004779 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.005194 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006026 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.007079 |
| 2 1 2 1 | 1 15 1 1 | 57 15 | (-) 1611 | 0.005179 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.005624 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.011678 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.013239 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.007252 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007817 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.005218 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.005438 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008435 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009428 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.005879 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006259 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.005718 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.006875 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.006018 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.007317 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.005104 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.005582 |
| 2 1 2 1 | 1 16 1 2 | 57 44 | (+) 1640 | -0.004541 |
| 2 1 2 1 | 1 16 1 2 | 57 44 | (-) 1640 | 0.005317 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.004780 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.005195 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006027 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.007080 |
| 3 1 3 1 | 1 15 1 1 | 72 15 | (-) 2571 | 0.005180 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.005625 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.011680 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.013241 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.007253 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.007818 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.005218 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.005439 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008437 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009429 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.005880 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006260 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.005719 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.006876 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.006019 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.007318 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.005104 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.005582 |
| 3 1 3 1 | 1 16 1 2 | 72 44 | (+) 2600 | -0.004542 |
| 3 1 3 1 | 1 16 1 2 | 72 44 | (-) 2600 | 0.005318 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.009764 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.013617 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.016539 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.009384 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014785 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.014707 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.006386 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.009298 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.005632 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.010078 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.009101 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.011071 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014038 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.007821 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.011927 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.010904 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.013193 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.012894 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.006628 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.007488 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.009508 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.011180 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.009518 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.011313 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014039 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.007823 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.014292 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.008717 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.005048 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.011106 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.007281 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.007086 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007681 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.005756 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.006831 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.011928 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.010906 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.008718 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.005050 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.005604 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.013195 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.012896 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.011107 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.007283 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006488 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.006629 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.007490 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.009509 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011182 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.007087 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007682 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.009519 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.011315 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.005757 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.006832 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.009765 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.013619 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.016541 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.009385 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014788 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.014709 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.006386 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.009299 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.005633 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.010079 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.009102 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006077 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006778 |
| 1 2 2 1 | 17 2 1 1 | 47 2 | (-) 4824 | 0.004638 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006778 |
| 4 2 3 1 | 4 2 1 1 | 62 2 | (-) 5634 | 0.004638 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006078 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006779 |
| 4 3 2 1 | 4 2 1 1 | 34 2 | (-) 6384 | 0.004639 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006779 |
| 1 3 3 1 | 17 2 1 1 | 53 2 | (-) 7201 | -0.004639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.004516
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3222377574 8.7685354245
2 0.3431279983 9.3369877946
3 0.4049072463 11.0180866493
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.715492293480381
@@ 2 2 -106.694602052627189
@@ 2 3 -106.632822804581238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4667 %
Double Excitation Contribution : 4.5333 %
||T1||/||T2|| : 4.5890
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 | 31 | | 0.814479 |
| 1 2 | 2 1 | 32 | | -0.331065 |
| 1 2 | 3 1 | 33 | | 0.328463 |
| 1 2 | 4 1 | 34 | | 0.231218 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.046999 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.044818 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.057743 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | -0.047133 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.042897 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.044788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195414
Printed all double excitations greater than 0.042583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6217 %
Double Excitation Contribution : 4.3783 %
||T1||/||T2|| : 4.6733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.827154 |
| 2 1 | 2 2 | 17 | | -0.470047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.044299 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.043143 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.050358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6731 %
Double Excitation Contribution : 4.3269 %
||T1||/||T2|| : 4.7023
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 | 31 | | 0.271930 |
| 1 2 | 2 1 | 32 | | 0.815110 |
| 1 2 | 3 1 | 33 | | 0.337958 |
| 1 2 | 4 1 | 34 | | -0.218815 |
| 1 2 | 6 1 | 36 | | -0.218987 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | -0.042770 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.042341 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.048490 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.050936 |
| 1 1 2 1 | 12 15 1 2 | 42 43 | 2730 | -0.042163 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.045494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041602
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3180464623 8.6544844823
2 0.3409065627 9.2765394570
3 0.4021136654 10.9420694457
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.719683588613194
@@ 2 2 -106.696823488226912
@@ 2 3 -106.635616385497613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5627 %
Double Excitation Contribution (+/-): 0.3525 % / 1.0848 %
||T1||/||T2|| : 8.2809
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 | 31 | | 0.809727 |
| 1 2 | 2 1 | 32 | | -0.355089 |
| 1 2 | 3 1 | 33 | | 0.328627 |
| 1 2 | 4 1 | 34 | | 0.261456 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.027098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4912 %
Double Excitation Contribution (+/-): 0.4279 % / 1.0810 %
||T1||/||T2|| : 8.0794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.826155 |
| 2 1 | 2 2 | 17 | | -0.491393 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.025119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5619 %
Double Excitation Contribution (+/-): 0.3630 % / 1.0751 %
||T1||/||T2|| : 8.2788
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 | 31 | | 0.314970 |
| 1 2 | 2 1 | 32 | | 0.799506 |
| 1 2 | 3 1 | 33 | | 0.344209 |
| 1 2 | 4 1 | 34 | | -0.240120 |
| 1 2 | 6 1 | 36 | | -0.241870 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.024863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023984
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3222377574 8.7685354245
2 0.3431279983 9.3369877946
3 0.4049072463 11.0180866493
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.715492293480381
@@ 3 2 -106.694602052627189
@@ 3 3 -106.632822804581238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4667 %
Double Excitation Contribution : 4.5333 %
||T1||/||T2|| : 4.5890
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 | 37 | | 0.814479 |
| 1 3 | 2 1 | 38 | | -0.331065 |
| 1 3 | 3 1 | 39 | | 0.328463 |
| 1 3 | 4 1 | 40 | | 0.231218 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.044788 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.046999 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.044818 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.057743 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | -0.047133 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.042897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195414
Printed all double excitations greater than 0.042583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6217 %
Double Excitation Contribution : 4.3783 %
||T1||/||T2|| : 4.6733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.827154 |
| 3 1 | 2 2 | 17 | | -0.470047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.043143 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.044299 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.050358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6731 %
Double Excitation Contribution : 4.3269 %
||T1||/||T2|| : 4.7023
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 | 37 | | 0.271930 |
| 1 3 | 2 1 | 38 | | 0.815110 |
| 1 3 | 3 1 | 39 | | 0.337958 |
| 1 3 | 4 1 | 40 | | -0.218815 |
| 1 3 | 6 1 | 42 | | -0.218987 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | -0.042770 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.042341 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.048490 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.050936 |
| 1 1 3 1 | 25 23 1 2 | 61 51 | 3261 | -0.042163 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.045494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041602
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3180464623 8.6544844823
2 0.3409065627 9.2765394570
3 0.4021136654 10.9420694457
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.719683588613194
@@ 3 2 -106.696823488226912
@@ 3 3 -106.635616385497613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5627 %
Double Excitation Contribution (+/-): 0.3525 % / 1.0848 %
||T1||/||T2|| : 8.2809
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 | 37 | | 0.809727 |
| 1 3 | 2 1 | 38 | | -0.355089 |
| 1 3 | 3 1 | 39 | | 0.328627 |
| 1 3 | 4 1 | 40 | | 0.261456 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.027098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4912 %
Double Excitation Contribution (+/-): 0.4279 % / 1.0810 %
||T1||/||T2|| : 8.0794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.826155 |
| 3 1 | 2 2 | 17 | | -0.491393 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.025119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5619 %
Double Excitation Contribution (+/-): 0.3630 % / 1.0751 %
||T1||/||T2|| : 8.2788
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 | 37 | | 0.314970 |
| 1 3 | 2 1 | 38 | | 0.799506 |
| 1 3 | 3 1 | 39 | | 0.344209 |
| 1 3 | 4 1 | 40 | | -0.240120 |
| 1 3 | 6 1 | 42 | | -0.241870 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.024863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023984
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3929232381 10.6919851982
2 0.3943880823 10.7318456343
3 0.4758292186 12.9479716847
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.644806812766618
@@ 4 2 -106.643341968648443
@@ 4 3 -106.561900832346808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5473 %
Double Excitation Contribution : 4.4527 %
||T1||/||T2|| : 4.6323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.587159 |
| 2 3 | 2 1 | 29 | | -0.331561 |
| 3 2 | 1 1 | 13 | | 0.587142 |
| 3 2 | 2 1 | 14 | | -0.331552 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012993 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.012993 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014427 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014302 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014302 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014427 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.010554 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.020180 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.031840 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.031376 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | -0.008956 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.015423 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.018082 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.023322 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010264 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.018741 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.016246 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.028411 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.011930 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.020152 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.014790 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.015614 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.011910 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.011293 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.027007 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.027241 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.031049 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.016656 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.024520 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.024456 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.014141 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.011315 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.011275 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017481 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.014818 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.019650 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.014997 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.012387 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.009044 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.010424 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.013189 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.015254 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011114 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.009044 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.010424 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.013188 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.015253 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011114 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.017786 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.032424 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.033149 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.038814 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.012008 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.019908 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.010555 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.028412 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011930 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.020153 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.014791 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.015614 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.032425 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.033150 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.038815 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.020181 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.031841 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.031377 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | -0.008957 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.014141 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.011316 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.012009 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.019908 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.018083 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.023322 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010264 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.018741 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.016246 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.011910 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.011294 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.015423 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.027008 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.027242 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.031051 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.016657 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.024521 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.024457 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.017786 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.011275 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017482 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.014819 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.019650 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.014998 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.012387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.008441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7516 %
Double Excitation Contribution : 4.2484 %
||T1||/||T2|| : 4.7474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.589387 |
| 2 3 | 2 1 | 29 | | -0.329351 |
| 3 2 | 1 1 | 13 | | -0.589390 |
| 3 2 | 2 1 | 14 | | 0.329353 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013050 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013050 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014509 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014509 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.008298 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.008298 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014509 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.008298 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014509 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | -0.008298 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.010607 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.020155 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.031759 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.031372 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.008946 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.015246 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.016784 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.022185 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.009986 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.018274 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.015915 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.028541 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.011963 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.020231 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.014847 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.015681 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.011951 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.011338 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.026826 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.027185 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.031043 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.016707 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.024645 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.024601 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.014083 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.011259 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.010808 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.016770 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.014475 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.019203 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.008306 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.014997 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.012434 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.009007 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.010446 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.013198 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.015303 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011141 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.009007 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.010446 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.013198 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015303 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011141 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.015246 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.031025 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.032709 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.038418 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.016770 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.010607 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.028541 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011963 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.020231 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.014847 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.015681 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.031025 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.032709 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.038418 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.020154 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.031759 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.031371 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | -0.008946 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.014083 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.011258 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.016770 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.016784 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.022184 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.009986 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.018274 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015915 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.011951 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.011338 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.015246 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026826 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.027185 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.031043 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.016707 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.024645 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.024601 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.015246 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.010808 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.016770 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.014475 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.019203 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | 0.008306 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.014997 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.012434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195705
Printed all double excitations greater than 0.008245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6062 %
Double Excitation Contribution : 4.3938 %
||T1||/||T2|| : 4.6647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.347947 |
| 2 3 | 2 1 | 29 | | 0.567420 |
| 3 2 | 1 1 | 13 | | 0.347945 |
| 3 2 | 2 1 | 14 | | 0.567415 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.012546 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.012546 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.008415 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.008540 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014031 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.013783 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.008540 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.013783 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.008416 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014031 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.012770 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.018354 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.019700 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.009031 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.030700 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.039159 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.018393 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.031659 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.029273 |
| 4 1 1 1 | 3 1 2 2 | 9 29 | 5281 | -0.008452 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.012919 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.013459 |
| 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.010310 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.018352 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.012073 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.010506 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.009948 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.013092 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.016720 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.016370 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.010567 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.013689 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.015540 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.009598 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.025904 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.011767 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.019553 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | -0.012384 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.014558 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.011885 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.011156 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.029059 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.024652 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.032303 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.014821 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.024936 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.022547 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.012599 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.012334 |
| 3 1 2 1 | 13 5 1 2 | 25 33 | 5465 | 0.008965 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.009420 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.009420 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.010513 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.017053 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.020270 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.021641 |
| 2 1 3 1 | 3 27 1 1 | 30 27 | 5218 | -0.008688 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | -0.009822 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.012787 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.014520 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.010967 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | -0.011587 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.014208 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.033602 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.018353 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.012073 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.010506 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.009948 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.017053 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.020271 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.021641 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.012770 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.018354 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.019700 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.009599 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.025904 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.011767 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.019553 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.014208 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.033602 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.030701 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.039160 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.018393 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.031659 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.029274 |
| 4 2 1 2 | 6 4 2 1 | 12 60 | 6586 | -0.008452 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.012920 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.013459 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.009031 |
| 3 2 2 2 | 6 2 1 1 | 18 58 | 6508 | -0.008688 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | -0.009822 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.012787 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.014520 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | -0.012384 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.014558 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.011885 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | -0.011587 |
| 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.010310 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.013092 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.016720 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.016370 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.010567 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.013689 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.015541 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.010514 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.010967 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.011156 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.029059 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.024653 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.032304 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.014821 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.024936 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.022547 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.012599 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.012334 |
| 2 2 3 2 | 13 7 1 1 | 40 63 | 6740 | 0.008965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.195557
Printed all double excitations greater than 0.008385
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3891081321 10.5881708805
2 0.3938617165 10.7175224945
3 0.4731128717 12.8740561277
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.648621918862148
@@ 4 2 -106.643868334370225
@@ 4 3 -106.564617179169758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6367 %
Double Excitation Contribution (+/-): 0.3202 % / 1.0431 %
||T1||/||T2|| : 8.5059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.579738 |
| 2 3 | 2 1 | 29 | | -0.353303 |
| 3 2 | 1 1 | 13 | | 0.579738 |
| 3 2 | 2 1 | 14 | | -0.353303 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006404 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006404 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007018 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007127 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007127 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007018 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.005244 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.009921 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015690 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015487 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.005925 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.008962 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011764 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005428 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.009914 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.008706 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.012068 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014062 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.005292 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.005898 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.008731 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.009975 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.005966 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007292 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.006299 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007714 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.005304 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.005893 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.004719 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.005592 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007513 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012285 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.010245 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.013025 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011790 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014978 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.006943 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008165 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.009821 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012040 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010012 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012041 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.006463 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007644 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.005356 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006083 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007065 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.007031 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006342 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009666 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006421 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007839 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.005435 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.006588 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.005141 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005325 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006499 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.007525 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005488 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.005141 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005325 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006499 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007525 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.005488 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.007413 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015147 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.016019 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.018882 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008762 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.005244 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.012068 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014062 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.005292 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.005898 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008731 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009975 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.005966 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.007292 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.006299 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007714 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015147 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.016019 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.018882 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009921 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015690 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015487 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006463 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007644 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.005356 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006083 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008762 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.008962 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011764 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005428 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009914 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008706 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.005304 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.005893 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.004719 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.005592 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.005925 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012285 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.013025 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014978 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008165 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012040 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012041 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.007413 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007513 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007065 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.007031 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009666 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007839 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006588 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.010245 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011790 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006342 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006943 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.009821 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006421 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010012 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.005435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.004670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5640 %
Double Excitation Contribution (+/-): 0.3345 % / 1.1015 %
||T1||/||T2|| : 8.2848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.596107 |
| 2 3 | 2 1 | 29 | | -0.336291 |
| 3 2 | 1 1 | 13 | | -0.596107 |
| 3 2 | 2 1 | 14 | | 0.336291 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006610 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006610 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007253 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007253 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007253 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007253 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.005379 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010249 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016200 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.015971 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.006198 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.009096 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011703 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.005236 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009587 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.008342 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.012382 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.014438 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.005431 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.006054 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008950 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010233 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006140 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007505 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006475 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007928 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.005441 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006045 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.004832 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.005734 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.008071 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.012769 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.010854 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.013476 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012452 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015421 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.007357 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008394 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010302 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012313 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.010454 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.012329 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006048 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007196 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.005048 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005756 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.006997 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.006764 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.006473 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009365 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006488 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007379 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.005345 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.006136 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.005290 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005483 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006692 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.007739 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005635 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.005290 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.005483 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006692 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007739 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.005635 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.008932 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.016352 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.016770 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019666 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.005921 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.009848 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.005379 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.012382 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014438 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.005431 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.006054 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008950 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010233 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.006140 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.007505 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.006475 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007928 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016352 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.016770 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.019666 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010249 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016200 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015971 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006048 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007196 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.005048 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005756 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.005921 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009848 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.009096 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011703 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005236 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009587 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008342 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.005441 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006045 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.004832 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.005734 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.006198 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012769 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.013476 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.015421 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008394 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012313 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012329 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008932 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.008071 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006997 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.006764 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009365 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007379 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006136 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.010854 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.012452 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006473 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007357 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010302 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006488 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010454 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.005345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.004793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5730 %
Double Excitation Contribution (+/-): 0.3537 % / 1.0732 %
||T1||/||T2|| : 8.3113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.379311 |
| 2 3 | 2 1 | 29 | | 0.556367 |
| 3 2 | 1 1 | 13 | | 0.379315 |
| 3 2 | 2 1 | 14 | | 0.556371 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006132 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006132 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006692 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.006882 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.006882 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006692 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.006935 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.010093 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.010686 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.015049 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.018157 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.009017 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.015370 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.014357 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.005690 |
| 4 1 1 1 | 4 5 2 2 | 10 33 | (-) 5450 | -0.005287 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.008594 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.009897 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.005690 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006562 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.005642 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.005387 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012613 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.008913 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.008003 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.009086 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.009421 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.009616 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.005018 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.005745 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.006199 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007612 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.007070 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.008443 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.004810 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.010944 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.012780 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.004929 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.005732 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.008445 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.009607 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (+) 5255 | -0.004858 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | 0.006091 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.005744 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.007154 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005168 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.005838 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.007526 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010837 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010201 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.012064 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009349 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.014592 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.006245 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007236 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.009723 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.011998 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.009074 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.011024 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | (-) 5461 | -0.004803 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.005121 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.005121 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.004899 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.010724 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.011015 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.012343 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.004822 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (+) 5222 | -0.005125 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.006220 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.007118 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | (-) 5229 | 0.005364 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | (+) 5258 | -0.004900 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | (-) 5258 | 0.005696 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008571 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013715 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.008594 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.009897 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.005690 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.006562 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.005642 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.005387 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.010724 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.011015 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.012343 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.006935 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.010093 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.010686 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.004810 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.010944 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012780 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.004929 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.005732 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.008445 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.009607 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.008571 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013715 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.015049 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.018157 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.009017 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.015370 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.014357 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.005690 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.004822 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (+) 6512 | -0.005125 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.006220 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.007118 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (+) 6545 | -0.004858 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | 0.006091 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.005744 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.007154 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005168 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.005838 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | (+) 6548 | -0.004900 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | (-) 6548 | 0.005696 |
| 3 2 2 2 | 1 8 1 1 | 13 64 | (-) 6755 | -0.005287 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.008912 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.009086 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.009616 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.005745 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007612 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.008443 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.004899 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | (-) 6519 | 0.005364 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012613 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.007526 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.010837 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.012063 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.014592 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007236 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.011998 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.011024 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.008003 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.010201 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.009421 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009349 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | (-) 6736 | -0.004803 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.005017 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.006245 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.006199 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.009723 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007070 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.009074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.004778
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.0377300509136518
Iter. 1: Coupled cluster CC3 energy : -107.0456522498306384
Iter. 2: Coupled cluster CC3 energy : -107.0452219993005230
Iter. 3: Coupled cluster CC3 energy : -107.0453143157615443
Iter. 4: Coupled cluster CC3 energy : -107.0453565741640887
Iter. 5: Coupled cluster CC3 energy : -107.0453594725706807
Iter. 6: Coupled cluster CC3 energy : -107.0453557008758025
Iter. 7: Coupled cluster CC3 energy : -107.0453565109251883
Iter. 8: Coupled cluster CC3 energy : -107.0453568795131503
Iter. 9: Coupled cluster CC3 energy : -107.0453566881583072
Iter. 10: Coupled cluster CC3 energy : -107.0453567417214060
Iter. 11: Coupled cluster CC3 energy : -107.0453567412342579
CC3 energy converged to within 0.10D-07 is -107.045356741234
Final 2-norm of the CC vector function: 6.76210087D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7701643714
Total RSTAR energy: -107.0377300509
Total CC3 energy: -107.0453567412
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8890
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.406824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2681655836 7.2971567269
2 0.3523647984 9.5883339102
3 0.3932382978 10.7005584079
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.777191157645163
@@ 1 2 -106.692991942874201
@@ 1 3 -106.652118443421259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9010 %
Double Excitation Contribution : 8.0990 %
||T1||/||T2|| : 3.3686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.796904 |
| 1 1 | 2 2 | 30 | | -0.312110 |
| 1 1 | 3 2 | 31 | | 0.341010 |
| 1 1 | 4 2 | 32 | | 0.221790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.075432 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.063093 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.067880 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.063093 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.067880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.191730
Printed all double excitations greater than 0.056918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2729 %
Double Excitation Contribution : 7.7271 %
||T1||/||T2|| : 3.4556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.246747 |
| 1 1 | 2 2 | 30 | | 0.805217 |
| 1 1 | 3 2 | 31 | | 0.331082 |
| 1 1 | 4 2 | 32 | | -0.218929 |
| 1 1 | 6 2 | 34 | | -0.209932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.087224 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.057840 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | -0.059479 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.059627 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.057840 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | -0.059479 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.059627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.192118
Printed all double excitations greater than 0.055595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2363 %
Double Excitation Contribution : 6.7637 %
||T1||/||T2|| : 3.7128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.578954 |
| 2 2 | 2 1 | 58 | | -0.328966 |
| 3 3 | 1 1 | 72 | | -0.578920 |
| 3 3 | 2 1 | 73 | | 0.328969 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.059360 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | 1827 | -0.053723 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.059355 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | 2847 | 0.053720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.193118
Printed all double excitations greater than 0.052014
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= 0.393238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268178 7.297487
2 0.352370 9.588471
3 0.393233 10.700420
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.652123516428418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9390 %
Double Excitation Contribution : 8.0610 %
||T1||/||T2|| : 3.3772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.797062 |
| 1 1 | 2 2 | 30 | | -0.312247 |
| 1 1 | 3 2 | 31 | | 0.341029 |
| 1 1 | 4 2 | 32 | | 0.221843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.075174 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.062812 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.067688 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.062812 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.067688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.191770
Printed all double excitations greater than 0.056784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3064 %
Double Excitation Contribution : 7.6936 %
||T1||/||T2|| : 3.4638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.246882 |
| 1 1 | 2 2 | 30 | | 0.805347 |
| 1 1 | 3 2 | 31 | | 0.331168 |
| 1 1 | 4 2 | 32 | | -0.218929 |
| 1 1 | 6 2 | 34 | | -0.209941 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.086957 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.057597 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | -0.059289 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.059465 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.057597 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | -0.059289 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.059465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192152
Printed all double excitations greater than 0.055475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2580 %
Double Excitation Contribution : 6.7420 %
||T1||/||T2|| : 3.7192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.579046 |
| 2 2 | 2 1 | 58 | | -0.328987 |
| 3 3 | 1 1 | 72 | | -0.579013 |
| 3 3 | 2 1 | 73 | | 0.328985 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.059204 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | 1827 | -0.053635 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.059201 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | 2847 | 0.053632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.193140
Printed all double excitations greater than 0.051931
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= 0.352370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268217 7.298544
2 0.352393 9.589098
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.692963853361178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0487 %
Double Excitation Contribution : 7.9513 %
||T1||/||T2|| : 3.4024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.797502 |
| 1 1 | 2 2 | 30 | | -0.312615 |
| 1 1 | 3 2 | 31 | | 0.341088 |
| 1 1 | 4 2 | 32 | | 0.222059 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.074413 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.061999 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.067127 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.061999 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.067127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191884
Printed all double excitations greater than 0.056396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4030 %
Double Excitation Contribution : 7.5970 %
||T1||/||T2|| : 3.4876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.247281 |
| 1 1 | 2 2 | 30 | | 0.805707 |
| 1 1 | 3 2 | 31 | | 0.331403 |
| 1 1 | 4 2 | 32 | | -0.218932 |
| 1 1 | 6 2 | 34 | | -0.210023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.086187 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.056880 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | -0.058745 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.058981 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.056880 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | -0.058745 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.058981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.192253
Printed all double excitations greater than 0.055125
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268291 7.300565
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.777065906168517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2538 %
Double Excitation Contribution : 7.7462 %
||T1||/||T2|| : 3.4510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.798282 |
| 1 1 | 2 2 | 30 | | -0.313073 |
| 1 1 | 3 2 | 31 | | 0.341315 |
| 1 1 | 4 2 | 32 | | 0.222685 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.072975 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.060471 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.066057 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.060471 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.066057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.192098
Printed all double excitations greater than 0.055664
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.382207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2657987458 7.2327517938
2 0.3481960339 9.4748960599
3 0.3838760949 10.4457999069
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.779557995460294
@@ 1 2 -106.697160707296646
@@ 1 3 -106.661480646349148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9940 %
Double Excitation Contribution (+/-): 0.9894 % / 2.0166 %
||T1||/||T2|| : 5.6804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.808581 |
| 1 1 | 2 2 | 30 | | -0.336923 |
| 1 1 | 3 2 | 31 | | 0.346464 |
| 1 1 | 4 2 | 32 | | 0.238000 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.036446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196971
Printed all double excitations greater than 0.034675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1382 %
Double Excitation Contribution (+/-): 0.9714 % / 1.8905 %
||T1||/||T2|| : 5.8260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.266099 |
| 1 1 | 2 2 | 30 | | 0.801751 |
| 1 1 | 3 2 | 31 | | 0.351626 |
| 1 1 | 4 2 | 32 | | -0.222981 |
| 1 1 | 6 2 | 34 | | -0.262961 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.034473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197117
Printed all double excitations greater than 0.033834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8740 %
Double Excitation Contribution (+/-): 0.8614 % / 1.2645 %
||T1||/||T2|| : 6.7851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.552398 |
| 2 2 | 2 1 | 58 | | -0.368425 |
| 3 3 | 1 1 | 72 | | 0.552443 |
| 3 3 | 2 1 | 73 | | -0.368452 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.006277 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006897 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.007654 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.007636 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.006454 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.007766 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.010305 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.007046 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.019428 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.020900 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.011214 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.011547 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.007347 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.007344 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.010844 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.011799 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.007237 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.007541 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.006814 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.007998 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007145 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.008577 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.006011 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.006277 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006898 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.007655 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.007636 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.006454 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.007766 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.010306 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.007047 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.019429 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.020902 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.011215 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.011548 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.007347 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.007345 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.010845 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.011800 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.007238 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.007541 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.006814 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.007999 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007145 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.008578 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.006012 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014261 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.018807 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.021800 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010850 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.016836 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.015828 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008525 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.011788 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006349 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.011331 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.009631 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.019891 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.023506 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012550 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.018394 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.016315 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.019367 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.018298 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008137 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009062 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.011377 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.013198 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.010433 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.012383 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.023507 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012552 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022124 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.012456 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007262 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.015153 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.009875 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.008177 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.008946 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006055 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007333 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.018395 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.016317 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.012457 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007263 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.007192 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.019368 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.018300 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.015153 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.009877 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007753 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008138 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009063 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.011378 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.013199 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.008178 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.008947 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.010434 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.012384 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006055 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007333 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.014262 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.018809 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.021802 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010851 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.016838 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.015830 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008526 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.011789 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006350 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.011332 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.009632 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006437 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007179 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007179 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006438 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007180 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.197863
Printed all double excitations greater than 0.005832
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= 0.383876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265817 7.233251
2 0.348213 9.475367
3 0.383888 10.446128
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.661468602416747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9940 %
Double Excitation Contribution (+/-): 0.9894 % / 2.0166 %
||T1||/||T2|| : 5.6804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.808578 |
| 1 1 | 2 2 | 30 | | -0.336933 |
| 1 1 | 3 2 | 31 | | 0.346460 |
| 1 1 | 4 2 | 32 | | 0.238003 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.036446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196971
Printed all double excitations greater than 0.034675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1382 %
Double Excitation Contribution (+/-): 0.9714 % / 1.8905 %
||T1||/||T2|| : 5.8260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.266111 |
| 1 1 | 2 2 | 30 | | 0.801745 |
| 1 1 | 3 2 | 31 | | 0.351632 |
| 1 1 | 4 2 | 32 | | -0.222977 |
| 1 1 | 6 2 | 34 | | -0.262960 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.034473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197117
Printed all double excitations greater than 0.033834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8740 %
Double Excitation Contribution (+/-): 0.8614 % / 1.2645 %
||T1||/||T2|| : 6.7851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.552398 |
| 2 2 | 2 1 | 58 | | -0.368424 |
| 3 3 | 1 1 | 72 | | 0.552442 |
| 3 3 | 2 1 | 73 | | -0.368452 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.006277 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006897 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.007654 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.007636 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.006454 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.007765 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.010305 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.007046 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.019428 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.020900 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.011214 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.011547 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.007347 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.007344 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.010844 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.011799 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.007237 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.007541 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.006814 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.007998 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007145 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.008577 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.006011 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.006277 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006898 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.007655 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.007636 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.006454 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.007766 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.010306 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.007047 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.019429 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.020902 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.011215 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.011548 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.007347 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.007345 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.010845 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.011800 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.007238 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.007541 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.006814 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.007999 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007145 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.008578 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.006012 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014261 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.018807 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.021800 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010850 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.016836 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.015828 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008525 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.011788 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006349 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.011331 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.009631 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.019891 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.023506 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012550 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.018394 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.016315 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.019367 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.018298 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008137 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009062 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.011377 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.013198 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.010433 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.012383 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.023507 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012552 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022124 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.012456 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007262 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.015153 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.009875 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.008177 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.008946 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006055 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007333 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.018395 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.016317 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.012457 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007263 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.007192 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.019368 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.018300 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.015153 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.009877 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007753 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008138 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009063 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.011378 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.013199 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.008178 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.008947 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.010434 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.012384 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006055 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007333 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.014262 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.018809 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.021802 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010851 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.016838 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.015830 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008526 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.011789 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006350 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.011332 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.009632 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006437 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007179 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007179 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006438 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007180 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.197863
Printed all double excitations greater than 0.005832
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= 0.348213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265807 7.232983
2 0.348191 9.474754
Converged root to diff. 0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.697165945006745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0317 %
Double Excitation Contribution (+/-): 0.9746 % / 1.9937 %
||T1||/||T2|| : 5.7175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.808682 |
| 1 1 | 2 2 | 30 | | -0.337206 |
| 1 1 | 3 2 | 31 | | 0.346418 |
| 1 1 | 4 2 | 32 | | 0.238084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.036129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197009
Printed all double excitations greater than 0.034457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1721 %
Double Excitation Contribution (+/-): 0.9577 % / 1.8702 %
||T1||/||T2|| : 5.8619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.266448 |
| 1 1 | 2 2 | 30 | | 0.801795 |
| 1 1 | 3 2 | 31 | | 0.351805 |
| 1 1 | 4 2 | 32 | | -0.222912 |
| 1 1 | 6 2 | 34 | | -0.262931 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.034211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197152
Printed all double excitations greater than 0.033632
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265834 7.233710
Converged root to diff. -0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.779522779847355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1156 %
Double Excitation Contribution (+/-): 0.9408 % / 1.9436 %
||T1||/||T2|| : 5.8025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.808926 |
| 1 1 | 2 2 | 30 | | -0.337454 |
| 1 1 | 3 2 | 31 | | 0.346516 |
| 1 1 | 4 2 | 32 | | 0.238376 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.035426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197095
Printed all double excitations greater than 0.033967
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.404907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3217500624 8.7552645668
2 0.3419379184 9.3046040735
3 0.4051967337 11.0259640021
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.723606678862055
@@ 2 2 -106.703418822836696
@@ 2 3 -106.640160007507674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5681 %
Double Excitation Contribution : 7.4319 %
||T1||/||T2|| : 3.5292
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 | 31 | | 0.801406 |
| 1 2 | 2 1 | 32 | | -0.324241 |
| 1 2 | 3 1 | 33 | | 0.326706 |
| 1 2 | 4 1 | 34 | | 0.228083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.068255 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.061597 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.075628 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.058789 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.060097 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.063526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.192425
Printed all double excitations greater than 0.054523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3496 %
Double Excitation Contribution : 7.6504 %
||T1||/||T2|| : 3.4744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.813155 |
| 2 1 | 2 2 | 17 | | -0.462588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.063446 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.059807 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.065535 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061683 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.058798 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.064441 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.077130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.192197
Printed all double excitations greater than 0.055319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9904 %
Double Excitation Contribution : 7.0096 %
||T1||/||T2|| : 3.6423
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 | 31 | | 0.264091 |
| 1 2 | 2 1 | 32 | | 0.803830 |
| 1 2 | 3 1 | 33 | | 0.332933 |
| 1 2 | 4 1 | 34 | | -0.220007 |
| 1 2 | 6 1 | 36 | | -0.215439 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | -0.066336 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.061346 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.065690 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.066285 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.053597 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.055644 |
| 1 1 2 1 | 23 15 1 2 | 53 43 | 2741 | -0.054794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192863
Printed all double excitations greater than 0.052951
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= 0.405197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321751 8.755278
2 0.341939 9.304621
3 0.405197 11.025982
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 -106.640159350972240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5681 %
Double Excitation Contribution : 7.4319 %
||T1||/||T2|| : 3.5292
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 | 31 | | 0.801406 |
| 1 2 | 2 1 | 32 | | -0.324241 |
| 1 2 | 3 1 | 33 | | 0.326706 |
| 1 2 | 4 1 | 34 | | 0.228083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.068255 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.061597 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.075628 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.058789 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.060097 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.063526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.192425
Printed all double excitations greater than 0.054523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3496 %
Double Excitation Contribution : 7.6504 %
||T1||/||T2|| : 3.4744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.813155 |
| 2 1 | 2 2 | 17 | | -0.462589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.063446 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.059807 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.065535 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061683 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.058798 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.064441 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.077130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.192197
Printed all double excitations greater than 0.055319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9904 %
Double Excitation Contribution : 7.0096 %
||T1||/||T2|| : 3.6423
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 | 31 | | 0.264091 |
| 1 2 | 2 1 | 32 | | 0.803830 |
| 1 2 | 3 1 | 33 | | 0.332933 |
| 1 2 | 4 1 | 34 | | -0.220007 |
| 1 2 | 6 1 | 36 | | -0.215439 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | -0.066336 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.061346 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.065690 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.066285 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.053597 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.055644 |
| 1 1 2 1 | 23 15 1 2 | 53 43 | 2741 | -0.054794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192863
Printed all double excitations greater than 0.052951
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= 0.341939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321740 8.755001
2 0.341962 9.305261
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.703394688271231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6893 %
Double Excitation Contribution : 7.3107 %
||T1||/||T2|| : 3.5607
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 | 31 | | 0.801971 |
| 1 2 | 2 1 | 32 | | -0.324426 |
| 1 2 | 3 1 | 33 | | 0.326878 |
| 1 2 | 4 1 | 34 | | 0.228176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.067406 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.060966 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.075039 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.057834 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.059133 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.062868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.192551
Printed all double excitations greater than 0.054077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4923 %
Double Excitation Contribution : 7.5077 %
||T1||/||T2|| : 3.5099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.813909 |
| 2 1 | 2 2 | 17 | | -0.462769 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062340 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.058985 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.064765 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060539 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.057960 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.063660 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.076045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.192346
Printed all double excitations greater than 0.054800
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321738 8.754923
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.723619240082243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7260 %
Double Excitation Contribution : 7.2740 %
||T1||/||T2|| : 3.5704
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 | 31 | | 0.802124 |
| 1 2 | 2 1 | 32 | | -0.324505 |
| 1 2 | 3 1 | 33 | | 0.326932 |
| 1 2 | 4 1 | 34 | | 0.228234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.067149 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.060770 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.074856 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.057545 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.058842 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.062666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192589
Printed all double excitations greater than 0.053941
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.402114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3186597113 8.6711718370
2 0.3401416966 9.2557263916
3 0.4027253218 10.9587134615
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.726697029911506
@@ 2 2 -106.705215044650927
@@ 2 3 -106.642631419474867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5058 %
Double Excitation Contribution (+/-): 0.6830 % / 1.8112 %
||T1||/||T2|| : 6.2525
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 | 31 | | 0.807040 |
| 1 2 | 2 1 | 32 | | -0.348541 |
| 1 2 | 3 1 | 33 | | 0.329931 |
| 1 2 | 4 1 | 34 | | 0.256584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.031714 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.036153 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.032127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197490
Printed all double excitations greater than 0.031586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2062 %
Double Excitation Contribution (+/-): 0.8639 % / 1.9299 %
||T1||/||T2|| : 5.8986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.822045 |
| 2 1 | 2 2 | 17 | | -0.486581 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.038939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.197186
Printed all double excitations greater than 0.033429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5151 %
Double Excitation Contribution (+/-): 0.7061 % / 1.7788 %
||T1||/||T2|| : 6.2645
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 | 31 | | 0.304456 |
| 1 2 | 2 1 | 32 | | 0.798760 |
| 1 2 | 3 1 | 33 | | 0.340548 |
| 1 2 | 4 1 | 34 | | -0.242509 |
| 1 2 | 6 1 | 36 | | -0.239313 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | 0.032319 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.032756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197500
Printed all double excitations greater than 0.031527
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= 0.402725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318665 8.671313
2 0.340148 9.255891
3 0.402730 10.958851
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 -106.642626372022647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5058 %
Double Excitation Contribution (+/-): 0.6830 % / 1.8112 %
||T1||/||T2|| : 6.2525
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 | 31 | | 0.807039 |
| 1 2 | 2 1 | 32 | | -0.348544 |
| 1 2 | 3 1 | 33 | | 0.329929 |
| 1 2 | 4 1 | 34 | | 0.256584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.031714 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.036153 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.032127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197490
Printed all double excitations greater than 0.031586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2062 %
Double Excitation Contribution (+/-): 0.8639 % / 1.9299 %
||T1||/||T2|| : 5.8986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.822046 |
| 2 1 | 2 2 | 17 | | -0.486581 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.038939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.197186
Printed all double excitations greater than 0.033429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5151 %
Double Excitation Contribution (+/-): 0.7061 % / 1.7788 %
||T1||/||T2|| : 6.2645
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 | 31 | | 0.304460 |
| 1 2 | 2 1 | 32 | | 0.798758 |
| 1 2 | 3 1 | 33 | | 0.340550 |
| 1 2 | 4 1 | 34 | | -0.242508 |
| 1 2 | 6 1 | 36 | | -0.239312 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | 0.032319 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.032756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197500
Printed all double excitations greater than 0.031527
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= 0.340148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318609 8.669786
2 0.340142 9.255724
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.705215116551528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5515 %
Double Excitation Contribution (+/-): 0.6676 % / 1.7809 %
||T1||/||T2|| : 6.3120
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 | 31 | | 0.807282 |
| 1 2 | 2 1 | 32 | | -0.348648 |
| 1 2 | 3 1 | 33 | | 0.329953 |
| 1 2 | 4 1 | 34 | | 0.256624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.031297 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.035854 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.031801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.031295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2637 %
Double Excitation Contribution (+/-): 0.8437 % / 1.8926 %
||T1||/||T2|| : 5.9620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.822394 |
| 2 1 | 2 2 | 17 | | -0.486629 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.038385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.033084
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318595 8.669416
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.726761568336727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5665 %
Double Excitation Contribution (+/-): 0.6627 % / 1.7708 %
||T1||/||T2|| : 6.3320
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 | 31 | | 0.807320 |
| 1 2 | 2 1 | 32 | | -0.348713 |
| 1 2 | 3 1 | 33 | | 0.329959 |
| 1 2 | 4 1 | 34 | | 0.256685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.035752 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.031690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197552
Printed all double excitations greater than 0.031199
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.404907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3217500624 8.7552645668
2 0.3419379184 9.3046040735
3 0.4051967337 11.0259640021
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.723606678862055
@@ 3 2 -106.703418822836696
@@ 3 3 -106.640160007507674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5681 %
Double Excitation Contribution : 7.4319 %
||T1||/||T2|| : 3.5292
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 | 37 | | 0.801406 |
| 1 3 | 2 1 | 38 | | -0.324241 |
| 1 3 | 3 1 | 39 | | 0.326706 |
| 1 3 | 4 1 | 40 | | 0.228083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.058789 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.063526 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.068255 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.061597 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.075628 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.060097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.192425
Printed all double excitations greater than 0.054523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3496 %
Double Excitation Contribution : 7.6504 %
||T1||/||T2|| : 3.4744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.813155 |
| 3 1 | 2 2 | 17 | | -0.462588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061683 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.058798 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.064441 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.063446 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.059807 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.065535 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.077130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.192197
Printed all double excitations greater than 0.055319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9904 %
Double Excitation Contribution : 7.0096 %
||T1||/||T2|| : 3.6423
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 | 37 | | 0.264091 |
| 1 3 | 2 1 | 38 | | 0.803830 |
| 1 3 | 3 1 | 39 | | 0.332933 |
| 1 3 | 4 1 | 40 | | -0.220007 |
| 1 3 | 6 1 | 42 | | -0.215439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | -0.066336 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.053597 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.055644 |
| 1 1 3 1 | 6 23 1 2 | 42 51 | 3242 | -0.054794 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.061346 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.065690 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.066285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192863
Printed all double excitations greater than 0.052951
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= 0.405197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321751 8.755278
2 0.341939 9.304621
3 0.405197 11.025982
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 -106.640159350972255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5681 %
Double Excitation Contribution : 7.4319 %
||T1||/||T2|| : 3.5292
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 | 37 | | 0.801406 |
| 1 3 | 2 1 | 38 | | -0.324241 |
| 1 3 | 3 1 | 39 | | 0.326706 |
| 1 3 | 4 1 | 40 | | 0.228083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.058789 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.063526 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.068255 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.061597 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.075628 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.060097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.192425
Printed all double excitations greater than 0.054523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3496 %
Double Excitation Contribution : 7.6504 %
||T1||/||T2|| : 3.4744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.813155 |
| 3 1 | 2 2 | 17 | | -0.462589 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061683 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.058798 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.064441 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.063446 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.059807 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.065535 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.077130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.192197
Printed all double excitations greater than 0.055319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9904 %
Double Excitation Contribution : 7.0096 %
||T1||/||T2|| : 3.6423
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 | 37 | | 0.264091 |
| 1 3 | 2 1 | 38 | | 0.803830 |
| 1 3 | 3 1 | 39 | | 0.332933 |
| 1 3 | 4 1 | 40 | | -0.220007 |
| 1 3 | 6 1 | 42 | | -0.215439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | -0.066336 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.053597 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.055644 |
| 1 1 3 1 | 6 23 1 2 | 42 51 | 3242 | -0.054794 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.061346 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.065690 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.066285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192863
Printed all double excitations greater than 0.052951
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= 0.341939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321740 8.755001
2 0.341962 9.305261
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.703394688271231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6893 %
Double Excitation Contribution : 7.3107 %
||T1||/||T2|| : 3.5607
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 | 37 | | 0.801971 |
| 1 3 | 2 1 | 38 | | -0.324426 |
| 1 3 | 3 1 | 39 | | 0.326878 |
| 1 3 | 4 1 | 40 | | 0.228176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.057834 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.062868 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.067406 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.060966 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.075039 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.059133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.192551
Printed all double excitations greater than 0.054077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4923 %
Double Excitation Contribution : 7.5077 %
||T1||/||T2|| : 3.5099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.813909 |
| 3 1 | 2 2 | 17 | | -0.462769 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060539 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.057960 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.063660 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062340 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.058985 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.064765 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.076045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.192346
Printed all double excitations greater than 0.054800
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321738 8.754923
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.723619240082257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7260 %
Double Excitation Contribution : 7.2740 %
||T1||/||T2|| : 3.5704
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 | 37 | | 0.802124 |
| 1 3 | 2 1 | 38 | | -0.324505 |
| 1 3 | 3 1 | 39 | | 0.326932 |
| 1 3 | 4 1 | 40 | | 0.228234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.057545 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.062666 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.067149 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.060770 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.074856 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.058842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192589
Printed all double excitations greater than 0.053941
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.402114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3186597113 8.6711718370
2 0.3401416966 9.2557263916
3 0.4027253218 10.9587134615
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.726697029911520
@@ 3 2 -106.705215044650927
@@ 3 3 -106.642631419474867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5058 %
Double Excitation Contribution (+/-): 0.6830 % / 1.8112 %
||T1||/||T2|| : 6.2525
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 | 37 | | 0.807040 |
| 1 3 | 2 1 | 38 | | -0.348541 |
| 1 3 | 3 1 | 39 | | 0.329931 |
| 1 3 | 4 1 | 40 | | 0.256584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.032127 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.031714 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.036153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197490
Printed all double excitations greater than 0.031586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2062 %
Double Excitation Contribution (+/-): 0.8639 % / 1.9299 %
||T1||/||T2|| : 5.8986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.822045 |
| 3 1 | 2 2 | 17 | | -0.486581 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.038939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.197186
Printed all double excitations greater than 0.033429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5151 %
Double Excitation Contribution (+/-): 0.7061 % / 1.7788 %
||T1||/||T2|| : 6.2645
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 | 37 | | 0.304456 |
| 1 3 | 2 1 | 38 | | 0.798760 |
| 1 3 | 3 1 | 39 | | 0.340548 |
| 1 3 | 4 1 | 40 | | -0.242509 |
| 1 3 | 6 1 | 42 | | -0.239313 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | 0.032319 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.032756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197500
Printed all double excitations greater than 0.031527
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= 0.402725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318665 8.671313
2 0.340148 9.255891
3 0.402730 10.958851
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 -106.642626372022661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5058 %
Double Excitation Contribution (+/-): 0.6830 % / 1.8112 %
||T1||/||T2|| : 6.2525
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 | 37 | | 0.807039 |
| 1 3 | 2 1 | 38 | | -0.348544 |
| 1 3 | 3 1 | 39 | | 0.329929 |
| 1 3 | 4 1 | 40 | | 0.256584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.032127 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.031714 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.036153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197490
Printed all double excitations greater than 0.031586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2062 %
Double Excitation Contribution (+/-): 0.8639 % / 1.9299 %
||T1||/||T2|| : 5.8986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.822046 |
| 3 1 | 2 2 | 17 | | -0.486581 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.038939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.197186
Printed all double excitations greater than 0.033429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5151 %
Double Excitation Contribution (+/-): 0.7061 % / 1.7788 %
||T1||/||T2|| : 6.2645
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 | 37 | | 0.304460 |
| 1 3 | 2 1 | 38 | | 0.798758 |
| 1 3 | 3 1 | 39 | | 0.340550 |
| 1 3 | 4 1 | 40 | | -0.242508 |
| 1 3 | 6 1 | 42 | | -0.239312 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | 0.032319 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.032756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197500
Printed all double excitations greater than 0.031527
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= 0.340148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318609 8.669786
2 0.340142 9.255724
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.705215116551528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5515 %
Double Excitation Contribution (+/-): 0.6676 % / 1.7809 %
||T1||/||T2|| : 6.3120
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 | 37 | | 0.807282 |
| 1 3 | 2 1 | 38 | | -0.348648 |
| 1 3 | 3 1 | 39 | | 0.329953 |
| 1 3 | 4 1 | 40 | | 0.256624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.031801 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.031297 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.035854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.031295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2637 %
Double Excitation Contribution (+/-): 0.8437 % / 1.8926 %
||T1||/||T2|| : 5.9620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.822394 |
| 3 1 | 2 2 | 17 | | -0.486629 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.038385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.033084
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318595 8.669416
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.726761568336727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5665 %
Double Excitation Contribution (+/-): 0.6627 % / 1.7708 %
||T1||/||T2|| : 6.3320
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 | 37 | | 0.807320 |
| 1 3 | 2 1 | 38 | | -0.348713 |
| 1 3 | 3 1 | 39 | | 0.329959 |
| 1 3 | 4 1 | 40 | | 0.256685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.031690 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.035752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197552
Printed all double excitations greater than 0.031199
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.475829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3932572984 10.7010754415
2 0.3947821614 10.7425690730
3 0.4758581796 12.9487597541
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.652099442785328
@@ 4 2 -106.650574579839159
@@ 4 3 -106.569498561648913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8396 %
Double Excitation Contribution : 7.1604 %
||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 | 28 | | 0.577669 |
| 2 3 | 2 1 | 29 | | -0.328330 |
| 3 2 | 1 1 | 13 | | 0.577669 |
| 3 2 | 2 1 | 14 | | -0.328329 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013560 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013560 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015066 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014930 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014930 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015066 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.014703 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.020400 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022988 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.035783 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.033199 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.024855 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.023656 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.029358 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011450 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.021029 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.017102 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.045641 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.016201 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.025175 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.017093 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.018143 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.012673 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.011263 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042475 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.040233 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043675 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019856 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.028624 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.026339 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.021920 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013947 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.015599 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024781 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.020634 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.026031 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017461 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.013218 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011050 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012520 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014989 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016270 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011197 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011050 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012520 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014989 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.016270 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011197 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.026180 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046761 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.045382 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050816 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.015383 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.026541 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.014703 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.020400 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.045641 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016201 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.025175 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017093 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.018143 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046761 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.045382 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.050817 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022988 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035783 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.033199 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.021920 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013947 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.015383 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.026541 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.023656 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.029358 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011450 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.021029 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.017102 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.012673 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.011263 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.024855 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042475 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.040233 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043675 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019856 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.028624 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.026339 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.026180 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.015599 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024781 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.020634 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.026031 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017461 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
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 : 10.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0249 %
Double Excitation Contribution : 6.9751 %
||T1||/||T2|| : 3.6519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.580190 |
| 2 3 | 2 1 | 29 | | -0.325755 |
| 3 2 | 1 1 | 13 | | -0.580190 |
| 3 2 | 2 1 | 14 | | 0.325755 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013630 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013630 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015157 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015157 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015157 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015157 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.014772 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.020488 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.023002 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.035767 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.033237 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.024833 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.022457 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.028334 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011143 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.020558 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.016756 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.045841 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.016243 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.025272 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017163 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.018218 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.012712 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.011302 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.042530 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.040356 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043851 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.019950 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.028796 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.026512 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.021693 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.013816 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.015204 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.024203 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.020350 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025665 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017439 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.013258 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011035 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012559 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015018 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016331 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011227 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011035 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012559 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015018 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016331 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011227 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.024833 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.046004 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.045168 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050633 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.011730 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.024203 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.014772 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.020488 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.045841 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016243 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.025272 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017163 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.018218 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046004 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.045168 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.050633 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023002 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035767 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.033237 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.021693 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013816 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.011730 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.024203 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.022457 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028334 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011143 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020558 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.016756 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.012712 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.011302 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.024833 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042530 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.040356 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043851 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019950 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.028796 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.026512 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.024833 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.015204 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024203 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.020350 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025665 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017439 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192899
Printed all double excitations greater than 0.010564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8902 %
Double Excitation Contribution : 7.1098 %
||T1||/||T2|| : 3.6146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.342117 |
| 2 3 | 2 1 | 29 | | 0.557487 |
| 3 2 | 1 1 | 13 | | 0.342119 |
| 3 2 | 2 1 | 14 | | 0.557491 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013043 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013043 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014604 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.014313 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.014313 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014603 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.013540 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014791 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.020704 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.020973 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.015380 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.041177 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.049705 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020650 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.035324 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.030735 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.014993 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.015672 |
| 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.011291 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.030243 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.015242 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.012386 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.011631 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.023596 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.025741 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.024471 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012886 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.016033 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.016871 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.013528 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.017788 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.040242 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.015552 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.024066 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | -0.013989 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.016737 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.012661 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.019492 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.042406 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.035527 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.043537 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017352 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.028853 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.024022 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015445 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014735 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.016098 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.027163 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.028629 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.029478 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | -0.011629 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.014376 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.015422 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.011068 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | -0.011690 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.022503 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.045538 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.013539 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.030242 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.015242 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.012386 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.011631 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.027163 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.028629 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.029478 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014791 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.020704 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.020972 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | -0.013528 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.017788 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.040242 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.015552 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.024066 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.022503 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.045538 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.041176 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.049705 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020650 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.035324 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.030735 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.014993 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.015672 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.015380 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | -0.011628 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.014376 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.015422 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | -0.013989 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.016736 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.012661 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | -0.011690 |
| 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.011291 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.023595 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.025741 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.024471 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012886 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.016033 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.016871 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.016098 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.011068 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.019492 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.042405 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.035527 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.043537 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017352 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.028853 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.024022 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015445 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.192759
Printed all double excitations greater than 0.010666
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= 0.475858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393257 10.701077
2 0.394782 10.742571
3 0.475858 12.948761
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.569498502922727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8396 %
Double Excitation Contribution : 7.1604 %
||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 | 28 | | 0.577669 |
| 2 3 | 2 1 | 29 | | -0.328330 |
| 3 2 | 1 1 | 13 | | 0.577669 |
| 3 2 | 2 1 | 14 | | -0.328329 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013560 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013560 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015066 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014930 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014930 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015066 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.014703 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.020400 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022988 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.035783 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.033199 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.024855 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.023656 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.029358 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011450 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.021029 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.017102 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.045641 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.016201 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.025175 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.017093 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.018143 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.012673 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.011263 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042475 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.040233 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043675 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019856 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.028624 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.026339 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.021920 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013947 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.015599 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024781 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.020634 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.026031 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017461 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.013218 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011050 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012520 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014989 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016270 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011197 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011050 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012520 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014989 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.016270 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011197 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.026180 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046761 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.045382 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050816 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.015383 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.026541 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.014703 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.020400 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.045641 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016201 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.025175 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017093 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.018143 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046761 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.045382 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.050817 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022988 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035783 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.033199 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.021920 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013947 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.015383 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.026541 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.023656 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.029358 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011450 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.021029 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.017102 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.012673 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.011263 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.024855 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042475 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.040233 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043675 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019856 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.028624 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.026339 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.026180 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.015599 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024781 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.020634 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.026031 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017461 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
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 : 10.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0249 %
Double Excitation Contribution : 6.9751 %
||T1||/||T2|| : 3.6519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.580190 |
| 2 3 | 2 1 | 29 | | -0.325755 |
| 3 2 | 1 1 | 13 | | -0.580190 |
| 3 2 | 2 1 | 14 | | 0.325755 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013630 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013630 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015157 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015157 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015157 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015157 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.014772 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.020488 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.023002 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.035767 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.033237 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.024833 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.022457 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.028334 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011143 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.020558 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.016756 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.045841 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.016243 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.025272 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017163 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.018218 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.012712 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.011302 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.042530 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.040356 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043851 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.019950 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.028796 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.026512 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.021693 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.013816 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.015204 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.024203 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.020350 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025665 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017439 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.013258 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011035 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012559 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015018 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016331 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011227 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011035 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012559 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015018 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016331 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011227 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.024833 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.046004 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.045168 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050633 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.011730 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.024203 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.014772 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.020488 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.045841 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016243 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.025272 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017163 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.018218 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046004 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.045168 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.050633 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023002 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035767 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.033237 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.021693 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013816 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.011730 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.024203 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.022457 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028334 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011143 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020558 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.016756 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.012712 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.011302 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.024833 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042530 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.040356 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043851 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019950 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.028796 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.026512 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.024833 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.015204 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024203 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.020350 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025665 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017439 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192899
Printed all double excitations greater than 0.010564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8902 %
Double Excitation Contribution : 7.1098 %
||T1||/||T2|| : 3.6146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.342117 |
| 2 3 | 2 1 | 29 | | 0.557487 |
| 3 2 | 1 1 | 13 | | 0.342119 |
| 3 2 | 2 1 | 14 | | 0.557491 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013043 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013043 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014604 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.014313 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.014313 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014603 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.013540 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014791 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.020704 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.020973 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.015380 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.041177 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.049705 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020650 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.035324 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.030735 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.014993 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.015672 |
| 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.011291 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.030243 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.015242 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.012386 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.011631 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.023596 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.025741 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.024471 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012886 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.016033 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.016871 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.013528 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.017788 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.040242 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.015552 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.024066 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | -0.013989 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.016737 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.012661 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.019492 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.042406 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.035527 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.043537 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017352 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.028853 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.024022 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015445 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014735 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.016098 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.027163 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.028629 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.029478 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | -0.011629 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.014376 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.015422 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.011068 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | -0.011690 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.022503 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.045538 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.013539 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.030242 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.015242 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.012386 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.011631 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.027163 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.028629 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.029478 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014791 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.020704 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.020972 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | -0.013528 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.017788 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.040242 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.015552 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.024066 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.022503 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.045538 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.041176 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.049705 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020650 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.035324 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.030735 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.014993 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.015672 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.015380 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | -0.011628 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.014376 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.015422 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | -0.013989 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.016736 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.012661 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | -0.011690 |
| 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.011291 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.023595 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.025741 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.024471 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012886 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.016033 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.016871 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.016098 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.011068 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.019492 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.042405 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.035527 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.043537 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017352 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.028853 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.024022 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015445 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.192759
Printed all double excitations greater than 0.010666
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= 0.394782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393233 10.700415
2 0.394748 10.741629
Converged root to diff. 0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.650609130489514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9842 %
Double Excitation Contribution : 7.0158 %
||T1||/||T2|| : 3.6405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.578240 |
| 2 3 | 2 1 | 29 | | -0.328442 |
| 3 2 | 1 1 | 13 | | 0.578240 |
| 3 2 | 2 1 | 14 | | -0.328442 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013556 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013556 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015060 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014922 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014922 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015060 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.014161 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.019747 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022902 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.035674 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.033185 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.024318 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.023404 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.029119 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011410 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020962 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.017089 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.044715 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.016030 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.025001 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.017033 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.018077 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.012678 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.011294 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.041638 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.039587 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043102 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019755 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.028506 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.026324 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.021522 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013859 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.015407 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024445 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.020364 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025776 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017387 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.013207 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010979 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012447 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014945 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016266 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011218 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010979 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012447 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014945 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.016266 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011218 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.025702 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046010 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.044799 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050295 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.015214 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.026228 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.014161 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.019747 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.044715 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016030 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.025001 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017033 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.018077 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046010 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.044799 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.050295 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022902 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035674 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.033185 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.021522 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013859 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.015214 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.026228 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.023404 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.029119 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011410 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020962 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.017089 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.012678 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.011294 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.024318 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.041638 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.039587 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043102 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019755 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.028506 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.026324 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.025702 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.015407 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024445 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.020364 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025776 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017387 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192857
Printed all double excitations greater than 0.010595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1718 %
Double Excitation Contribution : 6.8282 %
||T1||/||T2|| : 3.6939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.580775 |
| 2 3 | 2 1 | 29 | | -0.325833 |
| 3 2 | 1 1 | 13 | | -0.580775 |
| 3 2 | 2 1 | 14 | | 0.325833 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013625 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013625 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015152 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015152 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015152 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015152 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.014234 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.019837 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.022916 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.035658 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.033224 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.024285 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.022196 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.028084 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011104 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.020486 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.016740 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.044918 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.016077 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.025096 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017101 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.018155 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.012721 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.011335 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.041677 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.039704 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043264 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.019849 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.028673 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.026495 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.021303 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.013727 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.015002 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.023847 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.020074 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025398 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017362 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.013244 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010964 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012486 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014971 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016325 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011247 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010964 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012486 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014971 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016325 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011247 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.024285 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.045224 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.044573 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050098 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.011455 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.023847 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.014234 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.019837 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.044918 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016077 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.025096 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017101 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.018155 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.045224 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.044573 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.050098 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022916 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035658 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.033224 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.021303 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013727 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.011455 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.023847 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.022196 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028084 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011104 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020486 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.016740 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.012721 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.011335 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.024285 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.041677 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.039704 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043264 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019849 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.028673 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.026495 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.024285 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.015002 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023847 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.020074 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025398 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017362 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.193051
Printed all double excitations greater than 0.010452
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393230 10.700342
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 -106.652126407061004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9842 %
Double Excitation Contribution : 7.0158 %
||T1||/||T2|| : 3.6405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.578240 |
| 2 3 | 2 1 | 29 | | -0.328442 |
| 3 2 | 1 1 | 13 | | 0.578240 |
| 3 2 | 2 1 | 14 | | -0.328442 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013556 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013556 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015060 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014922 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014922 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015060 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.014161 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.019747 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022902 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.035674 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.033185 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.024318 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.023404 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.029119 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011410 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020962 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.017089 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.044715 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.016030 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.025001 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.017033 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.018077 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.012678 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.011294 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.041638 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.039587 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043102 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019755 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.028506 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.026324 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.021522 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013859 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.015407 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024445 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.020364 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025776 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017387 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.013207 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010979 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012447 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014945 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016266 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011218 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010979 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012447 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014945 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.016266 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011218 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.025702 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046010 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.044799 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050295 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.015214 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.026228 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.014161 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.019747 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.044715 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016030 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.025001 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017033 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.018077 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046010 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.044799 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.050295 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022902 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035674 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.033185 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.021522 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013859 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.015214 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.026228 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.023404 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.029119 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011410 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020962 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.017089 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.012678 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.011294 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.024318 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.041638 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.039587 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043102 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019755 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.028506 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.026324 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.025702 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.015407 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024445 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.020364 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025776 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017387 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192857
Printed all double excitations greater than 0.010595
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.473113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3900872196 10.6148132083
2 0.3943852497 10.7317685572
3 0.4734983806 12.8845463574
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.655269521620411
@@ 4 2 -106.650971491502787
@@ 4 3 -106.571858360630344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6574 %
Double Excitation Contribution (+/-): 0.6034 % / 1.7392 %
||T1||/||T2|| : 6.4566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.577597 |
| 2 3 | 2 1 | 29 | | -0.350779 |
| 3 2 | 1 1 | 13 | | 0.577597 |
| 3 2 | 2 1 | 14 | | -0.350779 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006767 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006767 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007424 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007532 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007532 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007424 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.006970 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.007335 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.009547 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.010160 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011447 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017858 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016596 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010885 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012075 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.015134 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011159 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009193 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.020728 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.022722 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007524 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008072 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.011345 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.012570 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.007130 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008514 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007505 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009055 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.006338 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013026 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020188 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016385 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019619 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017779 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021418 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008689 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009843 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011904 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014207 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011050 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013119 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.010472 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.011647 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006734 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007437 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011025 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006745 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010039 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009109 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.013045 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007759 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.009106 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007027 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006234 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006452 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007464 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008118 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006234 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006452 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007464 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008118 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012264 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022776 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022391 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025162 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006243 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012834 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.006970 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.007335 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.009547 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.010160 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.020728 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.022722 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007524 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008072 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011345 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012570 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007130 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008514 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007505 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009055 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022776 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.022391 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025162 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011447 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017858 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016596 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010472 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011647 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006734 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007437 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006243 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012834 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012075 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.015134 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011159 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009193 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006338 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010885 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020188 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019619 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021418 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009843 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014207 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013119 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012264 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013026 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011025 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010039 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.013045 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.009106 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007027 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016385 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006745 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017779 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009109 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008689 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011904 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007759 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.197644
Printed all double excitations greater than 0.006122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5423 %
Double Excitation Contribution (+/-): 0.6372 % / 1.8205 %
||T1||/||T2|| : 6.2999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.592570 |
| 2 3 | 2 1 | 29 | | -0.335273 |
| 3 2 | 1 1 | 13 | | -0.592570 |
| 3 2 | 2 1 | 14 | | 0.335273 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006969 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006969 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007652 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007652 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007652 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007652 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.007177 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.007549 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.009838 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.010468 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011809 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.018401 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.017081 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.011281 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012078 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014945 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010845 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.008855 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.021340 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.023397 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007742 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008293 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.011645 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.012907 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007341 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008762 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007716 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009303 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006495 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013897 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020864 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.017276 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.020249 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.018710 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.022023 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009191 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010116 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012488 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.014535 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.011536 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.013422 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009999 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011155 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006432 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007121 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010770 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006801 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009663 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009283 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012628 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007907 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008663 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.006588 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006414 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006646 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007681 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008338 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006414 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006646 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007681 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008338 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.013369 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023931 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.023271 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.026072 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007747 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013406 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.007177 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.007549 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.009838 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.010468 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.021340 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.023397 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007742 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008293 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011645 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012907 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007341 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008762 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007716 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009303 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023931 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023271 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.026072 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011809 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.018401 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017081 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.009999 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011155 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006432 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007121 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007747 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013406 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012078 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014945 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010845 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008855 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006495 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011281 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020864 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020249 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.022023 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010116 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014535 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013422 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013369 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013897 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010770 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009663 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012628 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008663 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006588 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017276 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006801 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018710 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009283 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009191 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012488 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007907 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.006271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5036 %
Double Excitation Contribution (+/-): 0.7055 % / 1.7910 %
||T1||/||T2|| : 6.2496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.373113 |
| 2 3 | 2 1 | 29 | | 0.554609 |
| 3 2 | 1 1 | 13 | | 0.373114 |
| 3 2 | 2 1 | 14 | | 0.554610 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006466 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006466 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007056 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007260 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007260 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007056 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.006946 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.007311 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008026 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.011370 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011376 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007528 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.020415 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.023860 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010272 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.017416 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.015305 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.007143 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.015108 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.016394 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.007439 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.008312 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006665 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.022503 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014496 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.012720 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.014026 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014659 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014036 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.007007 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007442 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.008927 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.007723 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009175 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.006531 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.006785 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.008309 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.008870 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.018100 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.019946 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006768 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007653 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.010796 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.011932 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | 0.006960 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006767 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008316 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.011596 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.017695 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.016124 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.017532 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.013527 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.020348 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007750 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008574 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.011693 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.014050 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.009961 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.011909 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008345 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015697 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.015576 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016472 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007077 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.007654 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.012188 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.020634 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.006946 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.007311 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.015108 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.016394 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.007439 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.008312 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006665 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015697 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.015576 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016472 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008026 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011370 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011376 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.006531 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.006785 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.008309 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.008870 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.018100 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.019946 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006768 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007653 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.010796 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.011932 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.012188 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.020634 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.020415 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.023860 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010272 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.017416 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.015305 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.007143 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007528 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007077 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.007654 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | 0.006960 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.006767 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008316 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014496 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.014026 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014036 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007007 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.008927 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009175 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008345 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.022503 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.011596 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.017695 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.017532 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.020348 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008574 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.014050 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.011909 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012720 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.016124 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014659 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.013527 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007750 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007442 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.011693 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007723 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.009961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.006320
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= 0.473498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390090 10.614897
2 0.394388 10.731853
3 0.473502 12.884633
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.571855182296915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6574 %
Double Excitation Contribution (+/-): 0.6034 % / 1.7392 %
||T1||/||T2|| : 6.4567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.577595 |
| 2 3 | 2 1 | 29 | | -0.350782 |
| 3 2 | 1 1 | 13 | | 0.577595 |
| 3 2 | 2 1 | 14 | | -0.350782 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006767 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006767 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007424 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007532 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007532 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007424 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.006970 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.007335 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.009547 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.010160 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011447 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017858 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016596 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010885 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012075 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.015134 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011159 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009193 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.020728 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.022722 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007524 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008072 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.011345 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.012570 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.007130 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008514 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007505 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009055 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.006338 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013026 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020188 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016385 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019619 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017779 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021418 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008689 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009843 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011904 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014207 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011050 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013119 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.010473 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.011647 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006734 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007437 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011026 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006745 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010039 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009109 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.013045 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007759 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.009106 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007027 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006234 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006452 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007464 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008118 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006234 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006452 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007464 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008118 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012264 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022775 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022390 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025162 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006243 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012835 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.006970 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.007335 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.009547 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.010160 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.020728 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.022722 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007524 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008072 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011345 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012570 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007130 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008514 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007505 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009055 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022775 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.022390 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025162 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011447 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017858 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016596 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010473 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011647 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006734 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007437 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006243 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012835 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012075 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.015134 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011159 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009193 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006338 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010885 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020188 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019619 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021418 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009843 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014207 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013119 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012264 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013026 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011026 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010039 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.013045 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.009106 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007027 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016385 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006745 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017779 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009109 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008689 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011904 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007759 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.197644
Printed all double excitations greater than 0.006122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5423 %
Double Excitation Contribution (+/-): 0.6372 % / 1.8205 %
||T1||/||T2|| : 6.2999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.592570 |
| 2 3 | 2 1 | 29 | | -0.335273 |
| 3 2 | 1 1 | 13 | | -0.592570 |
| 3 2 | 2 1 | 14 | | 0.335273 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006969 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006969 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007652 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007652 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007652 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007652 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.007177 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.007549 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.009838 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.010468 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011809 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.018401 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.017081 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.011281 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012078 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014945 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010845 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.008855 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.021340 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.023397 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007742 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008293 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.011645 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.012907 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007341 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008762 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007716 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009303 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006495 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013897 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020864 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.017276 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.020249 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.018710 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.022023 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009191 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010116 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012488 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.014535 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.011536 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.013422 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009999 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011155 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006432 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007121 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010770 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006801 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009663 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009283 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012628 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007907 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008663 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.006588 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006414 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006646 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007681 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008338 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006414 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006646 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007681 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008338 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.013369 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023931 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.023271 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.026072 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007747 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013406 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.007177 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.007549 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.009838 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.010468 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.021340 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.023397 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007742 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008293 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011645 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012907 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007341 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008762 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007716 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009303 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023931 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023271 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.026072 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011809 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.018401 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017081 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.009999 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011155 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006432 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007121 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007747 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013406 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012078 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014945 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010845 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008855 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006495 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011281 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020864 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020249 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.022023 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010116 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014535 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013422 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013369 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013897 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010770 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009663 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012628 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008663 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006588 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017276 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006801 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018710 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009283 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009191 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012488 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007907 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.006271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5035 %
Double Excitation Contribution (+/-): 0.7055 % / 1.7910 %
||T1||/||T2|| : 6.2495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.373117 |
| 2 3 | 2 1 | 29 | | 0.554607 |
| 3 2 | 1 1 | 13 | | 0.373118 |
| 3 2 | 2 1 | 14 | | 0.554608 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006466 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006466 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007056 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007260 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007260 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007056 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.006946 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.007311 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008026 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.011370 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011376 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007528 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.020415 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.023860 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010272 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.017416 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.015305 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.007143 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.015109 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.016394 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.007439 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.008312 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006665 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.022503 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014496 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.012720 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.014026 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014659 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014036 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.007008 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007442 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.008927 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.007723 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009176 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.006531 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.006785 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.008309 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.008870 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.018100 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.019946 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006768 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007653 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.010796 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.011932 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | 0.006960 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006767 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008316 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.011596 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.017695 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.016124 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.017532 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.013527 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.020348 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007750 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008574 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.011693 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.014050 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.009961 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.011909 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008345 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015697 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.015576 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016473 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007077 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.007654 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.012188 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.020633 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.006946 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.007311 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.015109 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.016394 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.007439 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.008312 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006665 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015697 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.015576 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016472 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008026 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011370 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011376 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.006531 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.006785 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.008309 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.008870 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.018100 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.019946 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006768 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007653 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.010796 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.011931 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.012188 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.020633 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.020415 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.023860 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010272 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.017416 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.015305 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.007143 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007528 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007077 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.007654 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | 0.006960 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.006767 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008316 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014496 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.014026 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014036 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007008 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.008927 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009176 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008345 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.022503 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.011596 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.017695 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.017532 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.020348 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008574 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.014050 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.011909 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012720 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.016124 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014659 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.013527 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007750 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007442 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.011693 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007723 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.009961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.006320
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= 0.394388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390027 10.613161
2 0.394348 10.730754
Converged root to diff. 0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.651008783493808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7110 %
Double Excitation Contribution (+/-): 0.5869 % / 1.7021 %
||T1||/||T2|| : 6.5335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.577831 |
| 2 3 | 2 1 | 29 | | -0.350795 |
| 3 2 | 1 1 | 13 | | 0.577831 |
| 3 2 | 2 1 | 14 | | -0.350795 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006761 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006761 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007415 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007525 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007525 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007415 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.006681 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.007074 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.009201 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.009844 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011401 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017796 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016581 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010582 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.011936 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.015000 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.006063 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011123 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009185 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.020255 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.022272 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007439 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007990 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.011252 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.012481 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.007097 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008480 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007472 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009020 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.006339 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012715 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019760 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016071 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019299 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017497 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021129 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008631 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009791 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011839 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014142 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011036 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013106 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.010263 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.011448 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006687 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007393 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010827 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006629 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.009898 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008991 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012908 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007718 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.009067 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007020 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006198 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006425 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007440 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008112 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006198 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006425 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007440 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008112 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011992 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022384 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022095 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024895 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006101 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012644 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.006681 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.007074 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.009201 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.009844 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.020255 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.022272 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007439 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.007990 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011252 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012481 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007097 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008480 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007472 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009020 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022384 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.022095 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024895 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011401 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017796 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016581 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010263 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011448 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006687 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007393 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006101 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012644 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011936 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.015000 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.006063 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011123 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009185 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006339 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010582 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019760 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019299 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021129 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009791 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014142 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013106 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011992 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012715 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010827 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009898 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012908 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.009067 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007020 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016071 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006629 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017497 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008991 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008631 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011839 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007718 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197698
Printed all double excitations greater than 0.006052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5984 %
Double Excitation Contribution (+/-): 0.6196 % / 1.7820 %
||T1||/||T2|| : 6.3749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.592847 |
| 2 3 | 2 1 | 29 | | -0.335221 |
| 3 2 | 1 1 | 13 | | -0.592847 |
| 3 2 | 2 1 | 14 | | 0.335221 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006963 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006963 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007644 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007644 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007644 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007644 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.006883 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.007279 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.009483 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.010141 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011760 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.018338 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.017065 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.010974 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.011943 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014814 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010805 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.008843 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.020852 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.022929 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007652 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008210 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.011548 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.012814 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007305 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008726 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007682 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009267 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006497 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013569 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020426 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.016951 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.019920 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.018414 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021725 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009130 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010061 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012417 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.014468 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.011520 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.013407 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009793 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010956 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006384 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007074 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010585 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006683 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009527 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009165 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012497 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007864 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008622 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.006580 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006375 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006616 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007654 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008331 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006375 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006616 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007654 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008331 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.013126 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023542 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.022965 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025795 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007652 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013237 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.006883 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.007279 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.009483 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.010141 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.020852 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.022929 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007652 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008210 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011548 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012814 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007305 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008726 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007682 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009267 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023542 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.022965 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025795 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011760 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.018338 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017065 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.009793 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.010956 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006384 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007074 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007652 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013237 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011943 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014814 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010805 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008843 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006497 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010974 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020426 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019920 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021725 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010061 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014468 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013407 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013126 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013569 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010585 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009527 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012497 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008622 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006580 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016951 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006683 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018414 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009165 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009130 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012417 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007864 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197584
Printed all double excitations greater than 0.006199
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390035 10.613399
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.655321509345924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7140 %
Double Excitation Contribution (+/-): 0.5860 % / 1.7000 %
||T1||/||T2|| : 6.5379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.577829 |
| 2 3 | 2 1 | 29 | | -0.350813 |
| 3 2 | 1 1 | 13 | | 0.577829 |
| 3 2 | 2 1 | 14 | | -0.350813 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006760 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006760 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007415 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007524 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007524 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007415 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.006670 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.007063 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.009189 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.009831 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011397 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017792 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016577 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010568 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.011931 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014994 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.006062 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011121 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009182 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.020233 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.022248 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007431 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007980 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.011245 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.012474 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.007095 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008478 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007469 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009016 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.006335 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012700 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019738 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016054 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019279 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017483 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021115 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008626 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009786 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011836 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014140 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011033 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013102 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.010255 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.011440 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006683 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007388 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010818 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006623 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.009892 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008983 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012900 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007714 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.009065 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007018 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006194 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006421 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007436 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008109 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006194 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006421 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007436 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008109 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011976 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022363 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022077 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024879 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006094 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012635 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.006670 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.007063 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.009189 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.009831 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.020233 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.022248 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007431 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.007980 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011245 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012474 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007095 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008478 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007469 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009016 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022363 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.022077 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024879 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011397 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017792 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016577 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010255 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011440 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006683 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007388 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006094 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012635 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011931 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014994 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.006062 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011121 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009182 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006335 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010568 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019738 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019279 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021115 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009786 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014140 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013102 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011976 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012700 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010818 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009892 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012900 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.009065 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007018 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016054 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006623 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017483 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008983 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008626 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011836 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007714 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197701
Printed all double excitations greater than 0.006048
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.7701643714
Total MP2 energy: -107.0387581961
Total CC2 energy: -107.0418854139
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2352681 | 6.40197 | 51635.383 | 92.93 |
| ^1A1 | 2 | 0.3161869 | 8.60388 | 69395.002 | 92.88 |
| ^1A1 | 3 | 0.3643316 | 9.91397 | 79961.546 | 92.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2342603 | 6.37455 | 51414.198 | 97.32 |
| ^3A1 | 2 | 0.3133941 | 8.52789 | 68782.056 | 97.24 |
| ^3A1 | 3 | 0.3598770 | 9.79275 | 78983.878 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2964288 | 8.06624 | 65058.611 | 93.33 |
| ^1B1 | 2 | 0.3076394 | 8.37129 | 67519.037 | 92.86 |
| ^1B1 | 3 | 0.3768998 | 10.25597 | 82719.949 | 93.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2947347 | 8.02014 | 64686.782 | 97.69 |
| ^3B1 | 2 | 0.3065411 | 8.34141 | 67277.989 | 97.25 |
| ^3B1 | 3 | 0.3749371 | 10.20256 | 82289.172 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2964288 | 8.06624 | 65058.611 | 93.33 |
| ^1B2 | 2 | 0.3076394 | 8.37129 | 67519.037 | 92.86 |
| ^1B2 | 3 | 0.3768998 | 10.25597 | 82719.949 | 93.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2947347 | 8.02014 | 64686.782 | 97.69 |
| ^3B2 | 2 | 0.3065411 | 8.34141 | 67277.989 | 97.25 |
| ^3B2 | 3 | 0.3749371 | 10.20256 | 82289.172 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3669612 | 9.98552 | 80538.670 | 93.32 |
| ^1A2 | 2 | 0.3682229 | 10.01986 | 80815.592 | 93.50 |
| ^1A2 | 3 | 0.4471485 | 12.16753 | 98137.742 | 93.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3648456 | 9.92795 | 80074.351 | 97.67 |
| ^3A2 | 2 | 0.3679336 | 10.01198 | 80752.099 | 97.56 |
| ^3A2 | 3 | 0.4450111 | 12.10937 | 97668.654 | 97.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8066172954
2 ^1A1 -106.7256985153
3 ^1A1 -106.6775538001
1 ^3A1 -106.8076250873
2 ^3A1 -106.7284913065
3 ^3A1 -106.6820083843
1 ^1B1 -106.7454565704
2 ^1B1 -106.7342460415
3 ^1B1 -106.6649855926
1 ^3B1 -106.7471507475
2 ^3B1 -106.7353443379
3 ^3B1 -106.6669483544
1 ^1B2 -106.7454565704
2 ^1B2 -106.7342460415
3 ^1B2 -106.6649855926
1 ^3B2 -106.7471507475
2 ^3B2 -106.7353443379
3 ^3B2 -106.6669483544
1 ^1A2 -106.6749242271
2 ^1A2 -106.6736624795
3 ^1A2 -106.5947369544
1 ^3A2 -106.6770398212
2 ^3A2 -106.6739517751
3 ^3A2 -106.5968742779
Total SCF energy: -106.7701643714
Total RSTAR energy: -107.0418854139
Total CCSD energy: -107.0377300509
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2704803 | 7.36014 | 59363.562 | 95.54 |
| ^1A1 | 2 | 0.3538900 | 9.62984 | 77669.881 | 95.62 |
| ^1A1 | 3 | 0.4068241 | 11.07025 | 89287.573 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2670912 | 7.26792 | 58619.751 | 98.44 |
| ^3A1 | 2 | 0.3487397 | 9.48969 | 76539.524 | 98.48 |
| ^3A1 | 3 | 0.3822068 | 10.40038 | 83884.688 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3222378 | 8.76854 | 70723.012 | 95.47 |
| ^1B1 | 2 | 0.3431280 | 9.33699 | 75307.890 | 95.62 |
| ^1B1 | 3 | 0.4049072 | 11.01809 | 88866.868 | 95.67 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3180465 | 8.65448 | 69803.129 | 98.56 |
| ^3B1 | 2 | 0.3409066 | 9.27654 | 74820.341 | 98.49 |
| ^3B1 | 3 | 0.4021137 | 10.94207 | 88253.748 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3222378 | 8.76854 | 70723.012 | 95.47 |
| ^1B2 | 2 | 0.3431280 | 9.33699 | 75307.890 | 95.62 |
| ^1B2 | 3 | 0.4049072 | 11.01809 | 88866.868 | 95.67 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3180465 | 8.65448 | 69803.129 | 98.56 |
| ^3B2 | 2 | 0.3409066 | 9.27654 | 74820.341 | 98.49 |
| ^3B2 | 3 | 0.4021137 | 10.94207 | 88253.748 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3929232 | 10.69199 | 86236.682 | 95.55 |
| ^1A2 | 2 | 0.3943881 | 10.73185 | 86558.178 | 95.75 |
| ^1A2 | 3 | 0.4758292 | 12.94797 | 104432.441 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3891081 | 10.58817 | 85399.363 | 98.64 |
| ^3A2 | 2 | 0.3938617 | 10.71752 | 86442.654 | 98.56 |
| ^3A2 | 3 | 0.4731129 | 12.87406 | 103836.272 | 98.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7672497560
2 ^1A1 -106.6838400294
3 ^1A1 -106.6309059285
1 ^3A1 -106.7706388086
2 ^3A1 -106.6889903140
3 ^3A1 -106.6555232863
1 ^1B1 -106.7154922935
2 ^1B1 -106.6946020526
3 ^1B1 -106.6328228046
1 ^3B1 -106.7196835886
2 ^3B1 -106.6968234882
3 ^3B1 -106.6356163855
1 ^1B2 -106.7154922935
2 ^1B2 -106.6946020526
3 ^1B2 -106.6328228046
1 ^3B2 -106.7196835886
2 ^3B2 -106.6968234882
3 ^3B2 -106.6356163855
1 ^1A2 -106.6448068128
2 ^1A2 -106.6433419686
3 ^1A2 -106.5619008323
1 ^3A2 -106.6486219189
2 ^3A2 -106.6438683344
3 ^3A2 -106.5646171792
Total SCF energy: -106.7701643714
Total RSTAR energy: -107.0377300509
Total CC3 energy: -107.0453567412
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2682908 | 7.30056 | 58883.032 | 92.25 |
| ^1A1 | 2 | 0.3523929 | 9.58910 | 77341.298 | 92.40 |
| ^1A1 | 3 | 0.3932332 | 10.70042 | 86304.716 | 93.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2658340 | 7.23371 | 58343.810 | 97.12 |
| ^3A1 | 2 | 0.3481908 | 9.47475 | 76419.046 | 97.17 |
| ^3A1 | 3 | 0.3838881 | 10.44613 | 84253.707 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3217375 | 8.75492 | 70613.219 | 92.73 |
| ^1B1 | 2 | 0.3419621 | 9.30526 | 75051.995 | 92.49 |
| ^1B1 | 3 | 0.4051974 | 11.02598 | 88930.547 | 92.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3185952 | 8.66942 | 69923.557 | 97.57 |
| ^3B1 | 2 | 0.3401416 | 9.25572 | 74652.457 | 97.26 |
| ^3B1 | 3 | 0.4027304 | 10.95885 | 88389.099 | 97.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3217375 | 8.75492 | 70613.219 | 92.73 |
| ^1B2 | 2 | 0.3419621 | 9.30526 | 75051.995 | 92.49 |
| ^1B2 | 3 | 0.4051974 | 11.02598 | 88930.547 | 92.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3185952 | 8.66942 | 69923.557 | 97.57 |
| ^3B2 | 2 | 0.3401416 | 9.25572 | 74652.457 | 97.26 |
| ^3B2 | 3 | 0.4027304 | 10.95885 | 88389.099 | 97.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3932303 | 10.70034 | 86304.082 | 92.98 |
| ^1A2 | 2 | 0.3947476 | 10.74163 | 86637.086 | 93.17 |
| ^1A2 | 3 | 0.4758582 | 12.94876 | 104438.810 | 92.89 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3900352 | 10.61340 | 85602.838 | 97.71 |
| ^3A2 | 2 | 0.3943480 | 10.73075 | 86549.372 | 97.60 |
| ^3A2 | 3 | 0.4735016 | 12.88463 | 103921.579 | 97.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7770659062
2 ^1A1 -106.6929638534
3 ^1A1 -106.6521235164
1 ^3A1 -106.7795227798
2 ^3A1 -106.6971659450
3 ^3A1 -106.6614686024
1 ^1B1 -106.7236192401
2 ^1B1 -106.7033946883
3 ^1B1 -106.6401593510
1 ^3B1 -106.7267615683
2 ^3B1 -106.7052151166
3 ^3B1 -106.6426263720
1 ^1B2 -106.7236192401
2 ^1B2 -106.7033946883
3 ^1B2 -106.6401593510
1 ^3B2 -106.7267615683
2 ^3B2 -106.7052151166
3 ^3B2 -106.6426263720
1 ^1A2 -106.6521264071
2 ^1A2 -106.6506091305
3 ^1A2 -106.5694985029
1 ^3A2 -106.6553215093
2 ^3A2 -106.6510087835
3 ^3A2 -106.5718551823
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6336.964 776.408
Date and time (Linux) : Wed Oct 9 17:25:16 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 45 minutes 39 seconds
Total wall time used in DALTON: 12 minutes 57 seconds
Date and time (Linux) : Wed Oct 9 17:25:16 2019
Host name : nazare077.cluster
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