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BSE-PES/Data/diatomics/LIF/TZ/lif_lif-26.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:48:18 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.600
*******************************************************************
*********** 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 0.70121192 Isotope 1
3 : 0.00000000 0.00000000 -1.89878808 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 -1.8987880793
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7012119207
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 : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.699336 0.000000 1.000000 0.000000
IC 9.699336 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 52104.50 MHz ( 1.738019 cm-1)
@ Nuclear repulsion energy : 10.384615384615 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 0.61454305 1.56201252 5.21031294
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 1.07 seconds
Total CPU time used in HERMIT: 1.10 seconds
Total wall time used in HERMIT: 0.23 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
-26.383190 -2.527513 -1.585486 -0.706308 -0.180876
-0.105827
Huckel EWMO eigenvalues for symmetry : 2
-0.737886 -0.122114
Huckel EWMO eigenvalues for symmetry : 3
-0.737886 -0.122114
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:48:18 2019
Host name : nazare062.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.35 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.855460143 1.73D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.973441
@ MULPOP Li 0.84; F -0.84;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.943954982 8.39D-01 -8.85D-02 4 1 1 0
Virial theorem: -V/T = 2.011385
@ MULPOP Li 0.41; F -0.41;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.966111725 8.77D-02 -2.22D-02 4 1 1 0
Virial theorem: -V/T = 1.997726
@ MULPOP Li 0.45; F -0.45;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.967104629 1.99D-02 -9.93D-04 4 1 1 0
Virial theorem: -V/T = 1.998055
@ MULPOP Li 0.44; F -0.44;
-----------------------------------------------------------------------------
@ 5 -106.967187804 4.52D-03 -8.32D-05 4 1 1 0
Virial theorem: -V/T = 1.998081
@ MULPOP Li 0.44; F -0.44;
-----------------------------------------------------------------------------
@ 6 -106.967193295 9.95D-04 -5.49D-06 4 1 1 0
Virial theorem: -V/T = 1.998101
@ MULPOP Li 0.44; F -0.44;
-----------------------------------------------------------------------------
@ 7 -106.967193529 1.64D-04 -2.33D-07 4 1 1 0
Virial theorem: -V/T = 1.998103
@ MULPOP Li 0.44; F -0.44;
-----------------------------------------------------------------------------
@ 8 -106.967193533 2.03D-05 -4.01D-09 4 1 1 0
Virial theorem: -V/T = 1.998103
@ MULPOP Li 0.44; F -0.44;
-----------------------------------------------------------------------------
@ 9 -106.967193533 3.81D-06 -5.91D-11 4 1 1 0
Virial theorem: -V/T = 1.998103
@ MULPOP Li 0.44; F -0.44;
-----------------------------------------------------------------------------
@ 10 -106.967193533 5.79D-07 -1.08D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.967193532961 5.79D-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 -26.12207459 -2.40889669 -1.39985215 -0.52103546 0.00151524
0.06191892 0.10906164 0.18918944 0.23300500 0.31038562
0.38334219 0.55914069 0.73368567 0.75722018 0.77304378
0.96149434 1.14136008 1.30158595 1.50663024 2.14896567
2.54389035 3.24725345 3.98675171 4.52107128
2 B1 -0.49711943 0.03978531 0.13934894 0.27819954 0.39423169
0.72713688 0.76435327 0.95360487 0.95922133 1.28510894
2.77656229 4.35598346 7.53165969 7.53704804 9.18443081
9.44640260
3 B2 -0.49711943 0.03978531 0.13934894 0.27819954 0.39423169
0.72713688 0.76435327 0.95360487 0.95922133 1.28510894
2.77656229 4.35598346 7.53165969 7.53704804 9.18443081
9.44640260
4 A2 0.23300500 0.73368567 0.77304378 2.54389035 7.53386670
9.10498744
E(LUMO) : 0.00151524 au (symmetry 1)
- E(HOMO) : -0.49711943 au (symmetry 3)
------------------------------------------
gap : 0.49863468 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.567 0.078
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.967193532961
@ Nuclear repulsion: 10.384615384615
@ Electronic energy: -117.351808917576
@ Final gradient norm: 0.000000579242
Date and time (Linux) : Wed Oct 9 16:48:18 2019
Host name : nazare062.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 0.0002 0.9885 -0.0785 -0.0340 0.0297 -0.0042 -0.0552
2 Li :s 0.0012 -0.0110 0.2462 0.5914 -0.2568 0.2306 -0.8649
3 Li :s 0.0022 -0.0247 -0.0198 -0.0827 0.4647 -0.1623 -1.1186
4 Li :s -0.0004 0.0030 -0.1193 -0.3013 -1.1231 0.5456 2.8324
5 Li :pz 0.0049 -0.1548 0.3512 0.9863 0.2271 0.3287 0.6892
6 Li :pz -0.0027 0.0840 -0.1778 -0.5590 -0.0143 -1.0163 0.3672
7 Li :pz -0.0019 0.0588 -0.1354 -0.3795 0.3553 1.1843 -0.6641
8 Li :dxx -0.0003 0.0043 -0.0150 -0.0321 -0.0225 -0.0129 0.0509
9 Li :dyy -0.0003 0.0043 -0.0150 -0.0321 -0.0225 -0.0129 0.0509
10 Li :dzz 0.0003 -0.0091 0.0162 0.0490 -0.0271 0.0486 0.1138
11 Li :dxx -0.0004 0.0034 -0.0128 -0.0209 0.0731 0.0033 -0.2645
12 Li :dyy -0.0004 0.0034 -0.0128 -0.0209 0.0731 0.0033 -0.2645
13 Li :dzz -0.0002 0.0053 -0.0128 -0.0601 0.0391 -0.1424 -0.4543
14 Li :fxxz 0.0000 0.0026 -0.0058 -0.0135 0.0027 0.0298 -0.0143
15 Li :fyyz 0.0000 0.0026 -0.0058 -0.0135 0.0027 0.0298 -0.0143
16 Li :fzzz 0.0002 -0.0005 0.0020 0.0027 0.0001 0.0319 -0.0125
17 F :s 0.9947 -0.0014 -0.0094 -0.0002 0.0004 0.0037 0.0041
18 F :s -0.0182 0.0490 0.9366 -0.0636 0.0270 -0.0434 0.0013
19 F :s 0.0069 -0.0056 0.0100 0.0233 -0.0033 -0.0074 -0.0009
20 F :s -0.0028 0.0488 -0.0750 -0.2771 0.0443 -0.0723 -0.0977
21 F :pz -0.0006 -0.0280 -0.0299 -0.9290 -0.0126 -0.0119 -0.0216
22 F :pz -0.0001 -0.0019 -0.0245 -0.0192 0.0034 -0.0258 -0.0098
23 F :pz 0.0011 -0.0092 0.0213 0.0244 -0.0091 0.0619 0.0858
27 F :dxx 0.0029 -0.0046 0.0077 0.0154 -0.0032 -0.0037 0.0012
28 F :dyy 0.0029 -0.0046 0.0077 0.0154 -0.0032 -0.0037 0.0012
29 F :dzz 0.0029 -0.0010 0.0134 0.0271 -0.0019 -0.0040 -0.0010
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0835 -0.0000 0.0516 -0.1249 -0.1634 -0.0000 0.0170
2 Li :s 0.8038 -0.0000 -0.0289 0.3351 -0.2091 -0.0000 0.0427
3 Li :s 0.4672 0.0000 0.0837 -0.1571 0.6873 0.0000 -0.1191
4 Li :s -1.5358 0.0000 0.2879 1.7480 1.0305 0.0000 -0.2399
5 Li :pz -0.9698 0.0000 1.6994 -1.0306 2.8185 0.0000 0.6125
6 Li :pz 1.9915 -0.0000 -2.7096 1.2707 -2.9050 -0.0000 0.3473
7 Li :pz -0.3872 -0.0000 -0.0121 0.1411 -0.6446 -0.0000 -0.4316
8 Li :dxx -0.0789 0.1232 -0.1422 0.1171 0.3503 -0.5915 0.1228
9 Li :dyy -0.0789 -0.1232 -0.1422 0.1171 0.3503 0.5915 0.1228
10 Li :dzz -0.0523 0.0000 0.1858 0.4429 -0.0191 0.0000 -0.2354
11 Li :dxx 0.4011 -0.5828 0.1937 -0.5980 -0.5803 0.3811 -0.0486
12 Li :dyy 0.4011 0.5828 0.1937 -0.5980 -0.5803 -0.3811 -0.0486
13 Li :dzz -0.2095 0.0000 -0.7963 -0.9059 -0.1113 -0.0000 0.4156
14 Li :fxxz -0.0815 0.0230 0.0653 -0.1127 0.1955 0.2946 -0.4943
15 Li :fyyz -0.0815 -0.0230 0.0653 -0.1127 0.1955 -0.2946 -0.4943
16 Li :fzzz -0.0949 0.0000 0.1104 -0.0745 0.2767 0.0000 0.1897
17 F :s -0.0049 0.0000 0.0271 0.0138 0.0126 0.0000 0.0143
18 F :s -0.1063 0.0000 0.2657 0.1236 -0.1406 0.0000 0.0980
19 F :s -0.0450 0.0000 -0.1081 -0.0045 0.0937 0.0000 -0.0598
20 F :s 0.3661 -0.0000 0.4602 -0.2357 -1.2908 -0.0000 -0.3221
21 F :pz 0.0497 -0.0000 0.1773 0.0140 0.2628 -0.0000 -0.1812
22 F :pz 0.0788 0.0000 -0.1487 -0.0396 -0.1733 0.0000 0.0669
23 F :pz -0.0331 0.0000 0.3840 0.2885 0.2412 0.0000 -0.2148
24 F :dxx -0.0041 -0.0002 -0.0128 -0.0023 0.0079 0.0016 -0.0071
25 F :dyy -0.0041 0.0002 -0.0128 -0.0023 0.0079 -0.0016 -0.0071
26 F :dzz -0.0029 0.0000 -0.0116 -0.0005 0.0043 0.0000 -0.0057
27 F :dxx -0.0290 -0.0048 -0.0775 0.0014 0.0727 -0.0058 -0.0507
28 F :dyy -0.0290 0.0048 -0.0775 0.0014 0.0727 0.0058 -0.0507
29 F :dzz -0.0455 0.0000 -0.0804 -0.0083 0.0895 0.0000 -0.0313
30 F :fxxz -0.0057 0.0004 0.0096 0.0026 0.0112 0.0006 -0.0038
31 F :fyyz -0.0057 -0.0004 0.0096 0.0026 0.0112 -0.0006 -0.0038
32 F :fzzz -0.0051 -0.0000 0.0102 0.0024 0.0122 -0.0000 -0.0038
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.3542 -0.2330 0.0773 0.2693 3.6547 0.1394 0.0000
2 Li :px 0.1281 0.5290 1.7348 -1.0659 -3.8582 -0.1306 0.0000
3 Li :px 0.1426 -1.1286 -1.0853 0.2546 -0.7304 -0.0370 -0.0000
4 Li :dxz -0.0275 -0.0176 0.0328 0.2471 -0.2126 0.8979 0.0000
5 Li :dxz -0.0284 0.1256 -0.3802 -1.1634 0.3105 -0.6912 -0.0000
6 Li :fxxx 0.0047 -0.0189 -0.0605 0.0347 0.2014 0.1183 -0.2041
7 Li :fxyy 0.0047 -0.0189 -0.0605 0.0347 0.2014 0.1183 0.6124
8 Li :fxzz -0.0051 -0.0154 -0.0640 0.0704 0.1849 -0.5290 -0.0000
9 F :px -0.9027 0.0658 -0.1191 0.2746 -0.1909 -0.0356 0.0000
10 F :px -0.0083 0.0099 -0.0109 -0.1720 0.0669 0.0296 -0.0000
11 F :px -0.0416 0.0012 -0.0055 0.2048 -0.1348 0.2455 0.0000
13 F :dxz 0.0152 -0.0012 0.0017 0.0082 -0.0222 -0.0300 -0.0000
14 F :fxxx 0.0004 -0.0007 0.0008 0.0129 -0.0052 -0.0028 -0.0001
15 F :fxyy 0.0004 -0.0007 0.0008 0.0129 -0.0052 -0.0028 0.0003
16 F :fxzz -0.0010 -0.0007 0.0004 0.0132 -0.0037 -0.0029 -0.0000
Orbital 8 9 10 11
1 Li :px -1.5565 -5.9007 -1.9008 -2.9518
2 Li :px -0.1481 1.9618 0.9683 1.5638
3 Li :px 0.8681 2.5880 0.7416 1.1265
4 Li :dxz 1.4140 -0.8240 -0.8227 -0.9632
5 Li :dxz -0.2756 0.1658 -0.4442 0.1292
6 Li :fxxx 0.1379 0.4244 0.0143 0.0802
7 Li :fxyy 0.1379 0.4244 0.0143 0.0802
8 Li :fxzz 0.9905 -0.1155 -0.5950 -0.3368
9 F :px -0.2784 0.2081 -0.1794 -0.2755
10 F :px -0.0377 0.0276 -1.5965 0.1106
11 F :px -1.1465 0.6436 2.9151 1.3255
12 F :dxz -0.0151 0.0144 0.0100 0.0036
13 F :dxz 0.0588 -0.0034 0.0487 -1.1271
14 F :fxxx 0.0046 -0.0027 0.1066 -0.0157
15 F :fxyy 0.0046 -0.0027 0.1066 -0.0157
16 F :fxzz 0.0028 -0.0029 0.1066 -0.0113
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.3542 -0.2330 0.0773 0.2693 3.6547 0.1394 -0.0000
2 Li :py 0.1281 0.5290 1.7348 -1.0659 -3.8582 -0.1306 0.0000
3 Li :py 0.1426 -1.1286 -1.0853 0.2546 -0.7304 -0.0370 -0.0000
4 Li :dyz -0.0275 -0.0176 0.0328 0.2471 -0.2126 0.8979 -0.0000
5 Li :dyz -0.0284 0.1256 -0.3802 -1.1634 0.3105 -0.6912 -0.0000
6 Li :fxxy 0.0047 -0.0189 -0.0605 0.0347 0.2014 0.1183 0.6124
7 Li :fyyy 0.0047 -0.0189 -0.0605 0.0347 0.2014 0.1183 -0.2041
8 Li :fyzz -0.0051 -0.0154 -0.0640 0.0704 0.1849 -0.5290 -0.0000
9 F :py -0.9027 0.0658 -0.1191 0.2746 -0.1909 -0.0356 0.0000
10 F :py -0.0083 0.0099 -0.0109 -0.1720 0.0669 0.0296 -0.0000
11 F :py -0.0416 0.0012 -0.0055 0.2048 -0.1348 0.2455 0.0000
13 F :dyz 0.0152 -0.0012 0.0017 0.0082 -0.0222 -0.0300 0.0000
14 F :fxxy 0.0004 -0.0007 0.0008 0.0129 -0.0052 -0.0028 0.0003
15 F :fyyy 0.0004 -0.0007 0.0008 0.0129 -0.0052 -0.0028 -0.0001
16 F :fyzz -0.0010 -0.0007 0.0004 0.0132 -0.0037 -0.0029 -0.0000
Orbital 8 9 10 11
1 Li :py -1.5565 -5.9007 -1.9008 -2.9518
2 Li :py -0.1481 1.9618 0.9683 1.5638
3 Li :py 0.8681 2.5880 0.7416 1.1265
4 Li :dyz 1.4140 -0.8240 -0.8227 -0.9632
5 Li :dyz -0.2756 0.1658 -0.4442 0.1292
6 Li :fxxy 0.1379 0.4244 0.0143 0.0802
7 Li :fyyy 0.1379 0.4244 0.0143 0.0802
8 Li :fyzz 0.9905 -0.1155 -0.5950 -0.3368
9 F :py -0.2784 0.2081 -0.1794 -0.2755
10 F :py -0.0377 0.0276 -1.5965 0.1106
11 F :py -1.1465 0.6436 2.9151 1.3255
12 F :dyz -0.0151 0.0144 0.0100 0.0036
13 F :dyz 0.0588 -0.0034 0.0487 -1.1271
14 F :fxxy 0.0046 -0.0027 0.1066 -0.0157
15 F :fyyy 0.0046 -0.0027 0.1066 -0.0157
16 F :fyzz 0.0028 -0.0029 0.1066 -0.0113
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2464 -1.1829 0.8442 -0.2059 0.0524 0.0731
2 Li :dxy 1.1657 0.7621 -0.4897 0.0556 -0.0310 -0.0173
3 Li :fxyz -0.0461 0.5892 0.8068 -0.2719 0.0305 0.0997
4 F :dxy 0.0004 0.0032 0.0117 -0.0096 -0.0265 1.1671
5 F :dxy 0.0097 -0.0117 0.0063 1.0511 0.0019 -0.6192
6 F :fxyz -0.0009 0.0013 0.0007 -0.0016 1.0008 0.0283
Total CPU time used in SIRIUS : 0.64 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:48:18 2019
Host name : nazare062.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster MP2 energy : -107.2780378274972293
Iter. 1: Coupled cluster CC2 energy : -107.2778783332392720
Iter. 2: Coupled cluster CC2 energy : -107.2810329367548974
Iter. 3: Coupled cluster CC2 energy : -107.2821032068735860
Iter. 4: Coupled cluster CC2 energy : -107.2819631677709253
Iter. 5: Coupled cluster CC2 energy : -107.2819454482100383
Iter. 6: Coupled cluster CC2 energy : -107.2819705372060213
Iter. 7: Coupled cluster CC2 energy : -107.2819728158597314
Iter. 8: Coupled cluster CC2 energy : -107.2819716646466333
Iter. 9: Coupled cluster CC2 energy : -107.2819716826499388
Iter. 10: Coupled cluster CC2 energy : -107.2819716159483789
Iter. 11: Coupled cluster CC2 energy : -107.2819716073569936
CC2 energy converged to within 0.10D-07 is -107.281971607357
Final 2-norm of the CC vector function: 5.13518535D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9671935330
Total MP2 energy: -107.2780378275
Total CC2 energy: -107.2819716074
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2328745791 6.3368396445
2 0.2998356120 8.1589420369
3 0.3065924943 8.3428061596
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.049097028262651
@@ 1 2 -106.982135995397357
@@ 1 3 -106.975379113007918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3184 %
Double Excitation Contribution : 7.6816 %
||T1||/||T2|| : 3.4667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.856398 |
| 1 1 | 2 4 | 86 | | -0.304100 |
| 1 1 | 3 4 | 87 | | 0.236692 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.063559 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.075380 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.063559 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.075380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.192165
Printed all double excitations greater than 0.055431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8458 %
Double Excitation Contribution : 7.1542 %
||T1||/||T2|| : 3.6025
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 | 113 | | -0.603006 |
| 2 2 | 2 1 | 114 | | 0.292347 |
| 3 3 | 1 1 | 128 | | 0.603006 |
| 3 3 | 2 1 | 129 | | -0.292347 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064327 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.064435 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064327 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.064435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.192713
Printed all double excitations greater than 0.053495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7919 %
Double Excitation Contribution : 8.2081 %
||T1||/||T2|| : 3.3441
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 | 113 | | 0.626540 |
| 2 2 | 2 1 | 114 | | -0.240975 |
| 3 3 | 1 1 | 128 | | 0.626540 |
| 3 3 | 2 1 | 129 | | -0.240975 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064585 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.066025 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.064604 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064585 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.066025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.191616
Printed all double excitations greater than 0.057300
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2320641170 6.3147858478
2 0.2940508361 8.0015302783
3 0.2981243376 8.1123758920
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.049907490401793
@@ 1 2 -106.987920771259894
@@ 1 3 -106.983847269786224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8953 %
Double Excitation Contribution (+/-): 1.1374 % / 1.9673 %
||T1||/||T2|| : 5.5865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.872237 |
| 1 1 | 2 4 | 86 | | -0.317122 |
| 1 1 | 3 4 | 87 | | 0.240420 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.038336 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.038336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.196871
Printed all double excitations greater than 0.035240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5942 %
Double Excitation Contribution (+/-): 0.9730 % / 1.4328 %
||T1||/||T2|| : 6.3691
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 | 113 | | 0.594088 |
| 2 2 | 2 1 | 114 | | -0.323535 |
| 3 3 | 1 1 | 128 | | 0.594088 |
| 3 3 | 2 1 | 129 | | -0.323535 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.006609 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007437 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.006469 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.007076 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.008076 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.010678 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.009838 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.010112 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.014794 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.015779 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.006461 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.006492 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.014424 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014877 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007567 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007734 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.007791 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.008103 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.010162 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.010712 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006451 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007087 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.010596 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.011421 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.012980 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.013744 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006981 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007345 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.006609 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007437 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | -0.006469 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.007076 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.008076 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.010678 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.009838 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.010112 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.014794 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.015779 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.006461 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.006492 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.014424 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.014877 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.007567 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007734 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.007791 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.008103 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.010162 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.010712 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.006451 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.007087 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.010596 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.011421 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.012980 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.013744 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.006981 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007345 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.015976 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.028096 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.018015 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.013643 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.010571 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022100 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011129 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008415 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.007211 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.006241 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010897 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.027296 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025088 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.013819 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.025168 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.024393 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.016016 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.015536 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.010842 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.012119 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.007900 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.009055 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.017242 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.019354 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025088 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.013819 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.018678 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.012376 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.009620 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.010092 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.007230 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.006308 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007623 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009440 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.025168 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.024393 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.012376 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.009620 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.016016 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.015536 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.010092 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.007230 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.010842 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.012119 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.006308 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.007900 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.009055 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.017242 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.019354 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007623 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009440 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.015976 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.028096 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.018015 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.013643 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.010571 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022100 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.011129 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.008415 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.007211 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.006241 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.010897 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006356 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006916 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.006916 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006356 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006916 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.197580
Printed all double excitations greater than 0.006204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4398 %
Double Excitation Contribution (+/-): 0.7488 % / 1.8113 %
||T1||/||T2|| : 6.1693
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 | 113 | | 0.609217 |
| 2 2 | 2 1 | 114 | | -0.308642 |
| 3 3 | 1 1 | 128 | | -0.609217 |
| 3 3 | 2 1 | 129 | | 0.308642 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.006754 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007748 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.006622 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.007349 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.008309 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.011014 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.009931 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.010586 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.015141 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.016546 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.006530 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.014701 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.015466 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007095 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007624 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.007991 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.008383 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.010463 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.011051 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006692 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007306 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.010912 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.011770 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.013356 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.014151 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006701 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007062 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | -0.006754 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.007748 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | 0.006622 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.007349 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.008309 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.011014 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.009931 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.010586 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.015141 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.016546 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.006530 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.014701 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.015466 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.007095 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.007624 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.007991 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.008383 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.010463 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.011051 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.006692 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007306 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.010912 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.011770 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.013356 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.014151 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006701 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007062 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.017039 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.029429 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.018784 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.014072 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.010887 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022752 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011097 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008346 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.006987 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010461 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.030746 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.013737 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.027882 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.023924 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.028021 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.015081 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.017844 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.011928 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.011902 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.008608 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.008844 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.018633 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.019125 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.013737 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.027882 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.020009 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.009011 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.012840 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.006844 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.010661 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008475 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.007885 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.023924 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.028021 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.009011 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.012840 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.015081 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.017844 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.006844 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.010661 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011928 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.011902 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.008608 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.008844 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.018633 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.019125 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008475 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.007885 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.017039 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.029429 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.018784 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.014072 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.010887 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.022752 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.011097 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.008346 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006987 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.010461 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006527 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007091 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.006906 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006527 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.006906 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.006400
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2330401979 6.3413463626
2 0.3010624683 8.1923264953
3 0.3155534745 8.5866468341
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.048931409411892
@@ 2 2 -106.980909139086734
@@ 2 3 -106.966418132833198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3626 %
Double Excitation Contribution : 7.6374 %
||T1||/||T2|| : 3.4776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.855796 |
| 1 2 | 2 1 | 62 | | -0.310006 |
| 1 2 | 3 1 | 63 | | 0.226632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.062627 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.073017 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.075085 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.084264 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.061471 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.061371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.192211
Printed all double excitations greater than 0.055272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4017 %
Double Excitation Contribution : 7.5983 %
||T1||/||T2|| : 3.4872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.852323 |
| 2 1 | 2 4 | 47 | | -0.410616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063429 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.079133 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.056181 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060940 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.077676 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.056106 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.055742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.192252
Printed all double excitations greater than 0.055130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6373 %
Double Excitation Contribution : 7.3627 %
||T1||/||T2|| : 3.5471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.255085 |
| 1 2 | 2 1 | 62 | | 0.819375 |
| 1 2 | 3 1 | 63 | | 0.339652 |
| 1 2 | 4 1 | 64 | | 0.193046 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062472 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.086720 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.062036 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.073219 |
| 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.054734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192497
Printed all double excitations greater than 0.054269
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2324123839 6.3242626731
2 0.2999623973 8.1623920422
3 0.3131820742 8.5221177500
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.049559223471107
@@ 2 2 -106.982009210030895
@@ 2 3 -106.968789533111590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2564 %
Double Excitation Contribution (+/-): 0.8652 % / 1.8785 %
||T1||/||T2|| : 5.9538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.871051 |
| 1 2 | 2 1 | 62 | | -0.329535 |
| 1 2 | 3 1 | 63 | | 0.225570 |
| 1 2 | 4 1 | 64 | | -0.204609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.034066 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.037104 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034185 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.042151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197237
Printed all double excitations greater than 0.033128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0405 %
Double Excitation Contribution (+/-): 1.0416 % / 1.9180 %
||T1||/||T2|| : 5.7262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.865486 |
| 2 1 | 2 4 | 47 | | -0.430489 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.035261 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.039688 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.036102 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.039348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197018
Printed all double excitations greater than 0.034407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3021 %
Double Excitation Contribution (+/-): 0.8510 % / 1.8469 %
||T1||/||T2|| : 6.0055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.281652 |
| 1 2 | 2 1 | 62 | | 0.821631 |
| 1 2 | 3 1 | 63 | | 0.347852 |
| 1 2 | 4 1 | 64 | | 0.214832 |
| 1 2 | 6 1 | 66 | | -0.202861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.040127 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.036539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197284
Printed all double excitations greater than 0.032850
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2330401979 6.3413463626
2 0.3010624683 8.1923264953
3 0.3155534745 8.5866468341
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.048931409411892
@@ 3 2 -106.980909139086748
@@ 3 3 -106.966418132833212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3626 %
Double Excitation Contribution : 7.6374 %
||T1||/||T2|| : 3.4776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.855796 |
| 1 3 | 2 1 | 68 | | -0.310006 |
| 1 3 | 3 1 | 69 | | 0.226632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.075085 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.084264 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.061471 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.061371 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.062627 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.073017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.192211
Printed all double excitations greater than 0.055272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4017 %
Double Excitation Contribution : 7.5983 %
||T1||/||T2|| : 3.4872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.852323 |
| 3 1 | 2 4 | 47 | | -0.410616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060940 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.077676 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.056106 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063429 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.079133 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.056181 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.055742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.192252
Printed all double excitations greater than 0.055130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6373 %
Double Excitation Contribution : 7.3627 %
||T1||/||T2|| : 3.5471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.255085 |
| 1 3 | 2 1 | 68 | | 0.819375 |
| 1 3 | 3 1 | 69 | | 0.339652 |
| 1 3 | 4 1 | 70 | | 0.193046 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.073219 |
| 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.054734 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062472 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.086720 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.062036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192497
Printed all double excitations greater than 0.054269
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2324123839 6.3242626731
2 0.2999623973 8.1623920422
3 0.3131820742 8.5221177500
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.049559223471121
@@ 3 2 -106.982009210030895
@@ 3 3 -106.968789533111590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2564 %
Double Excitation Contribution (+/-): 0.8652 % / 1.8785 %
||T1||/||T2|| : 5.9538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.871051 |
| 1 3 | 2 1 | 68 | | -0.329535 |
| 1 3 | 3 1 | 69 | | 0.225570 |
| 1 3 | 4 1 | 70 | | -0.204609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034185 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.042151 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.037104 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.034066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197237
Printed all double excitations greater than 0.033128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0405 %
Double Excitation Contribution (+/-): 1.0416 % / 1.9180 %
||T1||/||T2|| : 5.7262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.865486 |
| 3 1 | 2 4 | 47 | | -0.430489 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.039348 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.035261 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.039688 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.036102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197018
Printed all double excitations greater than 0.034407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3021 %
Double Excitation Contribution (+/-): 0.8510 % / 1.8469 %
||T1||/||T2|| : 6.0055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.281652 |
| 1 3 | 2 1 | 68 | | 0.821631 |
| 1 3 | 3 1 | 69 | | 0.347852 |
| 1 3 | 4 1 | 70 | | 0.214832 |
| 1 3 | 6 1 | 72 | | -0.202861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.036539 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.040127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197284
Printed all double excitations greater than 0.032850
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2998353702 8.1589354590
2 0.3010852260 8.1929457659
3 0.3764420167 10.2435083500
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.982136237130987
@@ 4 2 -106.980886381311961
@@ 4 3 -106.905529590628731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4819 %
Double Excitation Contribution : 7.5181 %
||T1||/||T2|| : 3.5073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.601783 |
| 2 3 | 2 1 | 41 | | -0.291756 |
| 3 2 | 1 1 | 25 | | 0.601861 |
| 3 2 | 2 1 | 26 | | -0.291796 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.061149 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.061142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.192335
Printed all double excitations greater than 0.054838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7326 %
Double Excitation Contribution : 7.2674 %
||T1||/||T2|| : 3.5721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.604301 |
| 2 3 | 2 1 | 41 | | -0.289226 |
| 3 2 | 1 1 | 25 | | -0.604233 |
| 3 2 | 2 1 | 26 | | 0.289193 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.060920 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.054359 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.054366 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.060928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.192596
Printed all double excitations greater than 0.053916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3376 %
Double Excitation Contribution : 7.6624 %
||T1||/||T2|| : 3.4714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.299137 |
| 2 3 | 2 1 | 41 | | 0.590319 |
| 3 2 | 1 1 | 25 | | 0.299024 |
| 3 2 | 2 1 | 26 | | 0.590102 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.057047 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.057023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.192185
Printed all double excitations greater than 0.055362
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2981266315 8.1124383122
2 0.3007663285 8.1842681228
3 0.3752733898 10.2117083929
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.983844975886171
@@ 4 2 -106.981205278837422
@@ 4 3 -106.906698217581891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4398 %
Double Excitation Contribution (+/-): 0.7488 % / 1.8114 %
||T1||/||T2|| : 6.1692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.609171 |
| 2 3 | 2 1 | 41 | | -0.308583 |
| 3 2 | 1 1 | 25 | | 0.609298 |
| 3 2 | 2 1 | 26 | | -0.308649 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006526 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006525 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006905 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007091 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007089 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006904 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | 0.006755 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007750 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006623 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007351 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.008309 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.011014 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.016328 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023834 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.030464 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.019537 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.013612 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.010643 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022302 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.006530 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007095 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007624 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009569 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.009011 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.011200 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.006846 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.009123 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008475 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008500 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009929 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010584 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.015137 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.016542 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.014700 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015465 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007992 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008384 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.010464 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.011052 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006692 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.007307 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.010912 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011770 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.013355 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.014151 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.013609 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.010641 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022297 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006700 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007061 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013737 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009567 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.011197 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009121 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008499 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014444 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013740 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021096 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023923 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.026983 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.015082 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017092 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.011931 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.012370 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.008611 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.009093 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.018637 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.019587 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006701 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007062 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | 0.006754 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007748 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014441 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021092 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.026978 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.017088 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010438 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012733 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.009881 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009843 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009931 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.010586 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.015140 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.016545 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.014703 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.015468 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007993 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008386 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010466 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011054 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006694 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007308 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.010914 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011773 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.013358 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.014153 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.010440 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.012737 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.009884 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.009845 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006622 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007349 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.008308 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.011012 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.012367 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009091 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.019583 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016324 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023829 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.030458 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.019533 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.006528 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.007093 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007622 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023918 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009008 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.011929 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.008609 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.015078 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.006843 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.018633 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.006400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3056 %
Double Excitation Contribution (+/-): 0.7800 % / 1.9144 %
||T1||/||T2|| : 6.0095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.618314 |
| 2 3 | 2 1 | 41 | | -0.297283 |
| 3 2 | 1 1 | 25 | | -0.618176 |
| 3 2 | 2 1 | 26 | | 0.297221 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006631 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006633 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007022 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007022 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007024 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007024 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | -0.006872 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007886 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006735 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007477 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.008449 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.011204 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.018903 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.025273 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.031340 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.020081 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.013869 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.010846 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.022712 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.006895 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.007390 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009857 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.009119 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010929 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007046 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009066 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008300 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008079 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.010134 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010791 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.015436 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.016874 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.014977 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015747 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008147 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008543 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.010643 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.011244 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006823 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.007452 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.011117 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011989 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.013588 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.014398 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.013872 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.010848 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022717 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.006834 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014460 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009858 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010931 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009067 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008080 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.015067 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.014457 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021785 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.024917 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.027605 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015638 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.017402 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.012357 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.012520 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.008819 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.009162 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.019069 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.019847 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006833 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | 0.006873 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007888 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.015069 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021789 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.027611 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.017406 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008725 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011509 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012737 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.009880 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009533 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.010131 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.010788 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.015432 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.016870 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.014973 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.015743 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | -0.008145 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.008541 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.010641 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.011242 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006822 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007450 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.011114 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011987 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.013585 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.014395 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008724 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.011507 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.012734 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.009878 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.009531 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006737 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007479 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.008451 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.011206 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.012522 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009164 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.019851 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.018905 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.025277 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.031348 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.020086 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006896 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007391 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.024922 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009121 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.012360 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.008821 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.015642 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007047 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.019072 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.006566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1890 %
Double Excitation Contribution (+/-): 0.8708 % / 1.9402 %
||T1||/||T2|| : 5.8800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.320513 |
| 2 3 | 2 1 | 41 | | 0.595890 |
| 3 2 | 1 1 | 25 | | 0.320455 |
| 3 2 | 2 1 | 26 | | 0.595769 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.006912 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.006913 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010025 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015221 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.018669 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.010712 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.007771 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013058 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.008038 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.010647 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.009198 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.010213 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.013923 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.015186 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.014211 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.015251 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.015602 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019398 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.022973 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.025157 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.012141 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.017188 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.011593 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.011763 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008883 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009425 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.017529 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.018466 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.009661 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.010475 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.008180 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008506 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.007088 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007239 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007726 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.007770 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013060 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007418 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.007145 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.013281 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.014076 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.024794 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.015609 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019401 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.025160 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.017192 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.011768 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009429 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.018472 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008804 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.024785 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.013308 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.015583 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.016591 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.010310 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.009054 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.007018 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010570 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011618 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.007304 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.007665 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.010556 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.011221 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.010208 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.011026 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.013277 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.014072 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008803 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.013312 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.016596 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.009055 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.008039 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.010649 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.017401 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021818 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.028576 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.019186 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.012972 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010848 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.021099 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.009659 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.010472 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.008182 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008508 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.007087 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007237 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007724 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007416 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.007143 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.017394 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021815 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.028572 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.019182 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.012967 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010844 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.021092 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.007016 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011619 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010024 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015225 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.018674 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.010713 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.009199 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.010214 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.013925 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.015188 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.014216 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.015256 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.007307 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.007668 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.010560 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.011226 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.010211 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.011030 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.015588 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.022976 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.011597 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008886 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.010310 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.012146 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010571 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.017536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.006706
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.2819716073569936
Iter. 1: Coupled cluster CCSD energy : -107.2736084656960998
Iter. 2: Coupled cluster CCSD energy : -107.2768460278896185
Iter. 3: Coupled cluster CCSD energy : -107.2784997693038918
Iter. 4: Coupled cluster CCSD energy : -107.2783679148290616
Iter. 5: Coupled cluster CCSD energy : -107.2783261750005579
Iter. 6: Coupled cluster CCSD energy : -107.2783143532840455
Iter. 7: Coupled cluster CCSD energy : -107.2783066119237247
Iter. 8: Coupled cluster CCSD energy : -107.2783031810827623
Iter. 9: Coupled cluster CCSD energy : -107.2783035269786325
Iter. 10: Coupled cluster CCSD energy : -107.2783035590248915
Iter. 11: Coupled cluster CCSD energy : -107.2783036187501153
Iter. 12: Coupled cluster CCSD energy : -107.2783036272990955
CCSD energy converged to within 0.10D-07 is -107.278303627299
Final 2-norm of the CC vector function: 1.11144775D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9671935330
Total RSTAR energy: -107.2819716074
Total CCSD energy: -107.2783036273
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2726353937 7.4187864473
2 0.3285542818 8.9404167951
3 0.3450991346 9.3906251424
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.005668233596168
@@ 1 2 -106.949749345527522
@@ 1 3 -106.933204492687594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4028 %
Double Excitation Contribution : 4.5972 %
||T1||/||T2|| : 4.5555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.846518 |
| 1 1 | 2 4 | 86 | | -0.343276 |
| 1 1 | 3 4 | 87 | | 0.243138 |
| 1 1 | 4 4 | 88 | | -0.213365 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 15 1 4 4 | 99 85 | 4936 | 0.044219 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.048576 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.044729 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.048576 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.044729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195349
Printed all double excitations greater than 0.042882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3690 %
Double Excitation Contribution : 4.6310 %
||T1||/||T2|| : 4.5380
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 | 113 | | -0.577954 |
| 2 2 | 2 1 | 114 | | 0.339659 |
| 3 3 | 1 1 | 128 | | 0.577954 |
| 3 3 | 2 1 | 129 | | -0.339659 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.046948 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.046948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.195314
Printed all double excitations greater than 0.043039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2245 %
Double Excitation Contribution : 4.7755 %
||T1||/||T2|| : 4.4654
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 | 113 | | 0.622349 |
| 2 2 | 2 1 | 114 | | -0.252093 |
| 3 3 | 1 1 | 128 | | 0.622349 |
| 3 3 | 2 1 | 129 | | -0.252093 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.047313 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.047313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.195166
Printed all double excitations greater than 0.043706
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2707842949 7.3684154853
2 0.3185254632 8.6675187588
3 0.3249260816 8.8416884462
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.007519332446265
@@ 1 2 -106.959778164135088
@@ 1 3 -106.953377545701272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3540 %
Double Excitation Contribution (+/-): 0.4908 % / 1.1552 %
||T1||/||T2|| : 7.7299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.849615 |
| 1 1 | 2 4 | 86 | | -0.355256 |
| 1 1 | 3 4 | 87 | | 0.244050 |
| 1 1 | 4 4 | 88 | | -0.231052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.006188 |
| 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | 0.006160 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.010747 |
| 1 1 1 1 | 15 1 4 3 | 99 57 | (+) 4908 | -0.005619 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.009092 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | 0.006494 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | 0.007188 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | 0.006342 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.009313 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.009241 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.012446 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | 0.005157 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | -0.005488 |
| 1 1 1 1 | 1 16 4 3 | 85 72 | (-) 3642 | -0.007684 |
| 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | 0.006617 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.010088 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.017571 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.019795 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.011536 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.016743 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | -0.009982 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | 0.016248 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.022074 |
| 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | 0.007005 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.006819 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.008248 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.006701 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.006811 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.009041 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.006142 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | -0.005713 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.007201 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.005191 |
| 1 1 1 1 | 15 4 4 4 | 99 88 | (-) 4939 | -0.005818 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | -0.010020 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.009607 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.011640 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.015111 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.018335 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.020343 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.024459 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | 0.015159 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | 0.018254 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | 0.012226 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | 0.015619 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.010061 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.011790 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.018410 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.022492 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.005608 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.006351 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.005293 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.007540 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.007999 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.010325 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.005614 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.007420 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | -0.006631 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.007697 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.009529 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.005719 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.005399 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.006428 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.005429 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.006370 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.005786 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.006498 |
| 2 1 2 1 | 9 4 1 4 | 121 88 | (-) 7348 | -0.005815 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | -0.010020 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.009607 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.011640 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.015111 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.018335 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.020343 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.024459 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | 0.015159 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | 0.018254 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | 0.012226 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | 0.015619 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.010061 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.011790 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.018410 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.022492 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.005608 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.006351 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.005293 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.007540 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.007999 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.010325 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.005614 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.007420 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | -0.006631 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.007697 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.009529 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.005719 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.005399 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.006428 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.005429 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.006370 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.005786 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.006498 |
| 3 1 3 1 | 9 4 1 4 | 136 88 | (-) 9268 | -0.005815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.005132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6531 %
Double Excitation Contribution (+/-): 0.4883 % / 0.8587 %
||T1||/||T2|| : 8.5582
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 | 113 | | 0.551663 |
| 2 2 | 2 1 | 114 | | -0.368997 |
| 3 3 | 1 1 | 128 | | 0.551663 |
| 3 3 | 2 1 | 129 | | -0.368997 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.005672 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.005595 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005312 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008499 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005409 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.005102 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.005576 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.008101 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.008976 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.004966 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.004976 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.008810 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.009700 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.006358 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.006844 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.004980 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.005670 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.006528 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.007422 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | 0.005023 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.005434 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.005134 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.006947 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008254 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.004935 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.008697 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010192 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006319 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007191 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.005672 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005595 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005312 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008499 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005409 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.005102 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.005576 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.008101 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.008976 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.004966 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.004976 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.008810 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.009700 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.006358 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.006844 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.004980 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.005670 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.006528 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.007422 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | 0.005023 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.005434 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.005134 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.006947 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008254 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.004935 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.008697 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.010192 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.006319 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007191 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008286 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.017513 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012243 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.011576 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.009067 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019004 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008933 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006824 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.007535 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.006339 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011723 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005428 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.013306 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.014470 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.006609 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.015554 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.013891 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.010704 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.009526 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.007791 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.008926 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.005897 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.006769 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012171 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.014440 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.014470 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.006609 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.014034 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011344 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007021 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.009372 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.005376 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.005203 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.005764 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.004857 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.004851 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007485 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008720 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.015554 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.013891 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.011344 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007021 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.007970 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.004736 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.010704 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.009526 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.009372 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.005376 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.004736 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.005498 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.007791 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.008926 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.005203 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.005764 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.005897 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.006769 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.004857 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.004851 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012171 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.014440 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007485 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008720 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.008286 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.017513 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.012243 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.011576 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.009067 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.019004 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.008933 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.006824 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.007535 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.006339 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011723 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.005428 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006391 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006940 |
| 1 2 2 1 | 17 2 1 3 | 77 32 | (-) 13111 | 0.004691 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.006940 |
| 4 2 3 1 | 4 2 1 3 | 92 32 | (-) 14371 | -0.004691 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006391 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006940 |
| 4 3 2 1 | 4 2 1 3 | 64 32 | (-) 16666 | -0.004691 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006940 |
| 1 3 3 1 | 17 2 1 3 | 83 32 | (-) 18053 | -0.004691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.004642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5553 %
Double Excitation Contribution (+/-): 0.3267 % / 1.1180 %
||T1||/||T2|| : 8.2594
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 | 113 | | 0.573351 |
| 2 2 | 2 1 | 114 | | -0.356527 |
| 3 3 | 1 1 | 128 | | -0.573351 |
| 3 3 | 2 1 | 129 | | 0.356527 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006090 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.005994 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005392 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008961 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005400 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.005070 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.005867 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.008191 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.009656 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.005209 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.008834 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.010232 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.005750 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.006859 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.005052 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.005954 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.006683 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.007788 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.005390 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.005400 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007128 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008629 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.008890 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010644 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.005912 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007036 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006090 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.005994 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005392 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.008961 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005400 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.005070 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.005867 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.008191 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.009656 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.005209 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.008834 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.010232 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.005750 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.006859 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.005052 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.005954 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.006683 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.007788 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.005390 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.005400 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.007128 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.008629 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008890 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010644 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.005912 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007036 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009055 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.018713 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013010 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.012155 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.009496 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019876 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009100 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006873 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.007447 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.006247 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011447 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.015902 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.006267 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.017080 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.012833 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.018631 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.008627 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.012958 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.007957 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.009692 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.005824 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.007482 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012508 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015341 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.006267 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.017080 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.015802 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.006157 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.012712 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.010476 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.004936 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.006034 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.005557 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006972 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008802 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.012833 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.018631 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.006157 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.012712 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.008360 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (-) 8630 | 0.005053 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.008627 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.012958 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.010476 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (-) 8501 | 0.005053 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | -0.005859 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007957 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009692 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.004936 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.006034 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.005824 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.007482 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | 0.005557 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.012508 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.015341 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.006972 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.008802 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.009055 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.018713 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.013010 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.012155 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.009496 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.019876 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.009100 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.006873 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.007447 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | -0.006247 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.011447 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006658 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007219 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007107 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006658 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007107 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.004808
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2650718469 7.2129718684
2 0.3380141235 9.1978321824
3 0.3469427596 9.4407927299
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.013231780430971
@@ 2 2 -106.940289503820210
@@ 2 3 -106.931360867714318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2078 %
Double Excitation Contribution : 4.7922 %
||T1||/||T2|| : 4.4573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.849647 |
| 1 2 | 2 1 | 62 | | -0.341543 |
| 1 2 | 3 1 | 63 | | 0.232237 |
| 1 2 | 4 1 | 64 | | -0.217123 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.048546 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.044320 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.047120 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.061925 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.046615 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.058577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195149
Printed all double excitations greater than 0.043782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4577 %
Double Excitation Contribution : 4.5423 %
||T1||/||T2|| : 4.5843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.811553 |
| 2 1 | 2 4 | 47 | | -0.487370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.048815 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.043904 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.047293 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.043418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.195405
Printed all double excitations greater than 0.042625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3942 %
Double Excitation Contribution : 4.6058 %
||T1||/||T2|| : 4.5510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.280083 |
| 1 2 | 2 1 | 62 | | 0.790988 |
| 1 2 | 3 1 | 63 | | 0.389895 |
| 1 2 | 4 1 | 64 | | 0.200273 |
| 1 2 | 6 1 | 66 | | -0.214901 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.060288 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.057481 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.046484 |
| 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.044134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195340
Printed all double excitations greater than 0.042922
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2623028631 7.1376239879
2 0.3356339509 9.1330643924
3 0.3433242468 9.3423279886
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.016000764171551
@@ 2 2 -106.942669676380547
@@ 2 3 -106.934979380485387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4341 %
Double Excitation Contribution (+/-): 0.3915 % / 1.1744 %
||T1||/||T2|| : 7.9284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.849069 |
| 1 2 | 2 1 | 62 | | -0.365967 |
| 1 2 | 3 1 | 63 | | 0.226020 |
| 1 2 | 4 1 | 64 | | -0.242354 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.030198 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.029045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4469 %
Double Excitation Contribution (+/-): 0.4390 % / 1.1141 %
||T1||/||T2|| : 7.9617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.809972 |
| 2 1 | 2 4 | 47 | | -0.506936 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008768 |
| 2 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.006759 |
| 2 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | 0.009605 |
| 2 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | -0.005982 |
| 2 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | -0.005984 |
| 2 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.006194 |
| 2 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.006031 |
| 2 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.009093 |
| 2 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | 0.010834 |
| 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.015689 |
| 2 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.020163 |
| 2 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006522 |
| 2 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.009932 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | (+) 6504 | 0.008797 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.016345 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.018426 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.023706 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | (+) 6506 | 0.012237 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.016144 |
| 2 1 1 1 | 8 14 2 3 | 23 70 | (+) 6509 | 0.011964 |
| 2 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | -0.014966 |
| 2 1 1 1 | 9 14 2 3 | 24 70 | (+) 6510 | -0.008509 |
| 2 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.010228 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | (+) 6511 | 0.018156 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.021745 |
| 2 1 1 1 | 12 14 2 3 | 27 70 | (+) 6513 | 0.005348 |
| 2 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.005896 |
| 2 1 1 1 | 2 14 3 3 | 32 70 | (+) 6518 | -0.009568 |
| 2 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.011040 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.014545 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.016851 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.020095 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.023670 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.013658 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.016157 |
| 2 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | 0.011723 |
| 2 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | -0.014773 |
| 2 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.008556 |
| 2 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.010199 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.018035 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.021681 |
| 2 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005249 |
| 2 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.005897 |
| 2 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.005424 |
| 2 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.005590 |
| 2 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.006203 |
| 2 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.007031 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.006140 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.009876 |
| 2 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | -0.011928 |
| 2 1 1 1 | 1 15 4 3 | 46 71 | (-) 6626 | 0.006625 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.010028 |
| 2 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | -0.005201 |
| 2 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.009115 |
| 2 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | 0.013116 |
| 2 1 1 1 | 6 17 2 3 | 21 73 | (-) 6789 | 0.005109 |
| 2 1 1 1 | 6 17 3 3 | 36 73 | (-) 6804 | 0.005475 |
| 1 1 2 1 | 13 19 1 2 | 73 47 | (-) 4397 | 0.009604 |
| 1 1 2 1 | 24 20 1 2 | 84 48 | (-) 4502 | 0.005436 |
| 1 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.005928 |
| 1 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.008537 |
| 1 1 2 1 | 7 13 1 3 | 67 69 | (+) 6459 | 0.010097 |
| 1 1 2 1 | 7 13 1 3 | 67 69 | (-) 6459 | -0.011699 |
| 1 1 2 1 | 9 13 1 3 | 69 69 | (+) 6461 | 0.005071 |
| 1 1 2 1 | 10 13 1 3 | 70 69 | (-) 6462 | -0.007587 |
| 1 1 2 1 | 12 13 1 3 | 72 69 | (+) 6464 | -0.006165 |
| 1 1 2 1 | 13 13 1 3 | 73 69 | (-) 6465 | 0.006212 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.009886 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.017274 |
| 1 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | -0.004991 |
| 1 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.010191 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (+) 6647 | 0.009130 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (-) 6647 | -0.013960 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (+) 6648 | -0.006837 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (-) 6648 | 0.011273 |
| 1 1 2 1 | 11 15 1 3 | 71 71 | (+) 6651 | -0.007585 |
| 1 1 2 1 | 11 15 1 3 | 71 71 | (-) 6651 | 0.009339 |
| 1 1 2 1 | 12 15 1 3 | 72 71 | (+) 6652 | 0.006076 |
| 1 1 2 1 | 12 15 1 3 | 72 71 | (-) 6652 | -0.007347 |
| 1 1 2 1 | 13 15 1 3 | 73 71 | (+) 6653 | -0.010301 |
| 1 1 2 1 | 13 15 1 3 | 73 71 | (-) 6653 | 0.012447 |
| 1 1 2 1 | 20 15 1 3 | 80 71 | (+) 6660 | 0.005810 |
| 1 1 2 1 | 20 15 1 3 | 80 71 | (-) 6660 | -0.006868 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (+) 6661 | -0.009373 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (-) 6661 | 0.010994 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (+) 6662 | 0.011730 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (-) 6662 | -0.014127 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (+) 6663 | -0.009520 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (-) 6663 | 0.011155 |
| 1 1 2 1 | 26 15 1 3 | 86 71 | (+) 6666 | -0.007203 |
| 1 1 2 1 | 26 15 1 3 | 86 71 | (-) 6666 | 0.009106 |
| 1 1 2 1 | 27 15 1 3 | 87 71 | (+) 6667 | 0.006260 |
| 1 1 2 1 | 27 15 1 3 | 87 71 | (-) 6667 | -0.007228 |
| 1 1 2 1 | 28 15 1 3 | 88 71 | (+) 6668 | -0.010162 |
| 1 1 2 1 | 28 15 1 3 | 88 71 | (-) 6668 | 0.012454 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.018407 |
| 4 1 3 1 | 4 13 1 3 | 92 69 | (-) 6484 | -0.011472 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | 0.015098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.004985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4883 %
Double Excitation Contribution (+/-): 0.3746 % / 1.1371 %
||T1||/||T2|| : 8.0715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.320819 |
| 1 2 | 2 1 | 62 | | 0.773229 |
| 1 2 | 3 1 | 63 | | 0.397135 |
| 1 2 | 4 1 | 64 | | 0.223075 |
| 1 2 | 6 1 | 66 | | -0.243529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.027465 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.027744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024590
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2650718469 7.2129718684
2 0.3380141235 9.1978321824
3 0.3469427596 9.4407927299
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.013231780430971
@@ 3 2 -106.940289503820210
@@ 3 3 -106.931360867714318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2078 %
Double Excitation Contribution : 4.7922 %
||T1||/||T2|| : 4.4573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.849647 |
| 1 3 | 2 1 | 68 | | -0.341543 |
| 1 3 | 3 1 | 69 | | 0.232237 |
| 1 3 | 4 1 | 70 | | -0.217123 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.047120 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.061925 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.046615 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.058577 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.048546 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.044320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195149
Printed all double excitations greater than 0.043782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4577 %
Double Excitation Contribution : 4.5423 %
||T1||/||T2|| : 4.5843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.811553 |
| 3 1 | 2 4 | 47 | | -0.487370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.047293 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.043418 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.048815 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.043904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.195405
Printed all double excitations greater than 0.042625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3942 %
Double Excitation Contribution : 4.6058 %
||T1||/||T2|| : 4.5510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.280083 |
| 1 3 | 2 1 | 68 | | 0.790988 |
| 1 3 | 3 1 | 69 | | 0.389895 |
| 1 3 | 4 1 | 70 | | 0.200273 |
| 1 3 | 6 1 | 72 | | -0.214901 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.046484 |
| 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.044134 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.060288 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.057481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195340
Printed all double excitations greater than 0.042922
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2623028631 7.1376239879
2 0.3356339509 9.1330643924
3 0.3433242468 9.3423279886
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.016000764171551
@@ 3 2 -106.942669676380547
@@ 3 3 -106.934979380485387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4341 %
Double Excitation Contribution (+/-): 0.3915 % / 1.1744 %
||T1||/||T2|| : 7.9284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.849069 |
| 1 3 | 2 1 | 68 | | -0.365967 |
| 1 3 | 3 1 | 69 | | 0.226020 |
| 1 3 | 4 1 | 70 | | -0.242354 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.030198 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.029045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4469 %
Double Excitation Contribution (+/-): 0.4390 % / 1.1141 %
||T1||/||T2|| : 7.9617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.809972 |
| 3 1 | 2 4 | 47 | | -0.506936 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008768 |
| 3 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.006759 |
| 3 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | 0.009604 |
| 3 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | -0.005984 |
| 3 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | -0.005982 |
| 3 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.006194 |
| 3 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.006031 |
| 3 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.009093 |
| 3 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | 0.010834 |
| 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.015689 |
| 3 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.020163 |
| 3 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006522 |
| 3 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.011040 |
| 3 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.016851 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.023670 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.016157 |
| 3 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | -0.014773 |
| 3 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.010199 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.021681 |
| 3 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.005897 |
| 3 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.009932 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.008797 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.016345 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.018426 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.023706 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.012237 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.016144 |
| 3 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | 0.011964 |
| 3 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | -0.014966 |
| 3 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.008509 |
| 3 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.010228 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.018156 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.021745 |
| 3 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005348 |
| 3 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.005896 |
| 3 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.005424 |
| 3 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.005590 |
| 3 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.006203 |
| 3 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.007031 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.006140 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.009876 |
| 3 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | -0.011928 |
| 3 1 1 1 | 1 15 4 3 | 46 71 | (-) 6626 | 0.006625 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.010028 |
| 3 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | -0.005201 |
| 3 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.009115 |
| 3 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | 0.013116 |
| 3 1 1 1 | 6 17 2 3 | 21 73 | (-) 6789 | 0.005475 |
| 3 1 1 1 | 6 17 3 3 | 36 73 | (-) 6804 | 0.005109 |
| 4 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.005928 |
| 4 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.008537 |
| 4 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | -0.006868 |
| 4 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.010994 |
| 1 1 3 1 | 7 19 1 2 | 73 47 | (-) 4397 | 0.009605 |
| 1 1 3 1 | 18 20 1 2 | 84 48 | (-) 4502 | 0.005436 |
| 1 1 3 1 | 1 13 1 3 | 67 69 | (+) 6459 | 0.010097 |
| 1 1 3 1 | 1 13 1 3 | 67 69 | (-) 6459 | -0.011699 |
| 1 1 3 1 | 3 13 1 3 | 69 69 | (+) 6461 | 0.005071 |
| 1 1 3 1 | 4 13 1 3 | 70 69 | (-) 6462 | -0.007587 |
| 1 1 3 1 | 6 13 1 3 | 72 69 | (+) 6464 | -0.006165 |
| 1 1 3 1 | 7 13 1 3 | 73 69 | (-) 6465 | 0.006212 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.009886 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.017274 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.018407 |
| 1 1 3 1 | 26 13 1 3 | 92 69 | (-) 6484 | -0.011472 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | 0.015098 |
| 1 1 3 1 | 1 15 1 3 | 67 71 | (-) 6647 | -0.014127 |
| 1 1 3 1 | 2 15 1 3 | 68 71 | (-) 6648 | 0.011155 |
| 1 1 3 1 | 5 15 1 3 | 71 71 | (-) 6651 | 0.009106 |
| 1 1 3 1 | 6 15 1 3 | 72 71 | (-) 6652 | -0.007228 |
| 1 1 3 1 | 7 15 1 3 | 73 71 | (-) 6653 | 0.012454 |
| 1 1 3 1 | 14 15 1 3 | 80 71 | (-) 6660 | -0.004991 |
| 1 1 3 1 | 15 15 1 3 | 81 71 | (-) 6661 | 0.010191 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (+) 6662 | 0.009130 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (-) 6662 | -0.013960 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (+) 6663 | -0.006837 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (-) 6663 | 0.011273 |
| 1 1 3 1 | 20 15 1 3 | 86 71 | (+) 6666 | -0.007585 |
| 1 1 3 1 | 20 15 1 3 | 86 71 | (-) 6666 | 0.009339 |
| 1 1 3 1 | 21 15 1 3 | 87 71 | (+) 6667 | 0.006076 |
| 1 1 3 1 | 21 15 1 3 | 87 71 | (-) 6667 | -0.007347 |
| 1 1 3 1 | 22 15 1 3 | 88 71 | (+) 6668 | -0.010301 |
| 1 1 3 1 | 22 15 1 3 | 88 71 | (-) 6668 | 0.012447 |
| 4 2 1 1 | 2 15 4 3 | 20 45 | (+) 15744 | -0.005810 |
| 4 2 1 1 | 3 15 4 3 | 21 45 | (+) 15745 | 0.009373 |
| 4 2 1 1 | 4 15 4 3 | 22 45 | (+) 15746 | -0.011730 |
| 4 2 1 1 | 5 15 4 3 | 23 45 | (+) 15747 | 0.009520 |
| 3 2 2 1 | 10 13 1 3 | 34 43 | (+) 15650 | 0.009568 |
| 3 2 2 1 | 11 13 1 3 | 35 43 | (+) 15651 | -0.014545 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.020095 |
| 3 2 2 1 | 13 13 1 3 | 37 43 | (+) 15653 | -0.013658 |
| 3 2 2 1 | 2 15 1 3 | 26 45 | (+) 15750 | 0.007203 |
| 3 2 2 1 | 3 15 1 3 | 27 45 | (+) 15751 | -0.006260 |
| 3 2 2 1 | 4 15 1 3 | 28 45 | (+) 15752 | 0.010162 |
| 2 2 3 1 | 1 13 1 3 | 40 43 | (+) 15656 | -0.011723 |
| 2 2 3 1 | 2 13 1 3 | 41 43 | (+) 15657 | 0.008556 |
| 2 2 3 1 | 3 13 1 3 | 42 43 | (+) 15658 | -0.018035 |
| 2 2 3 1 | 5 13 1 3 | 44 43 | (+) 15660 | -0.005249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.004985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4883 %
Double Excitation Contribution (+/-): 0.3746 % / 1.1371 %
||T1||/||T2|| : 8.0715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.320819 |
| 1 3 | 2 1 | 68 | | 0.773229 |
| 1 3 | 3 1 | 69 | | 0.397135 |
| 1 3 | 4 1 | 70 | | 0.223075 |
| 1 3 | 6 1 | 72 | | -0.243529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.027465 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.027744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024590
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3285534755 8.9403948559
2 0.3298772621 8.9764169207
3 0.4099833804 11.1562152838
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.949750151778275
@@ 4 2 -106.948426365215937
@@ 4 3 -106.868320246899316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1898 %
Double Excitation Contribution : 4.8102 %
||T1||/||T2|| : 4.4485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.577405 |
| 2 3 | 2 1 | 41 | | -0.339339 |
| 3 2 | 1 1 | 25 | | 0.577406 |
| 3 2 | 2 1 | 26 | | -0.339340 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013431 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013431 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014538 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014408 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014408 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014538 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012274 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.012083 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.018042 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.021146 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.031225 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.042611 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.029830 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.024649 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.019544 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.040150 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.009394 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.010248 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.009780 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.012883 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.013035 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.017664 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.020246 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.016446 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.011694 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.010259 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.016589 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | -0.011738 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.019382 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.020493 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | 0.011957 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.015601 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.010900 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.017351 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.021346 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.024649 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.019544 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.040150 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009394 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.013251 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.013035 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017664 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.020246 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.016446 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.011694 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.010259 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016589 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | 14788 | -0.010258 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.018324 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026119 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.034778 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.023959 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.019616 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.014869 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.030911 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.010157 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.009048 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.013251 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | 12643 | -0.010258 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.012274 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.018324 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026119 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.034778 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.023959 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.010248 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.014127 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.020003 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.024659 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.019176 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.014400 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.012650 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.021988 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | -0.011738 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.019382 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.020493 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | 0.011957 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.015601 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.010900 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.017351 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.021346 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.014128 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.020003 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.024659 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.019177 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.014400 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.012650 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.021988 |
| 2 1 3 1 | 3 15 1 3 | 42 71 | 12658 | -0.009185 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.012083 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.018042 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.019616 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.014869 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.030911 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.021146 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.031225 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.042611 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.029830 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.009780 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.012883 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.010157 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.009048 |
| 2 1 3 1 | 12 26 1 4 | 51 110 | 14773 | -0.009185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195131
Printed all double excitations greater than 0.008773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4342 %
Double Excitation Contribution : 4.5658 %
||T1||/||T2|| : 4.5719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.579359 |
| 2 3 | 2 1 | 41 | | -0.338002 |
| 3 2 | 1 1 | 25 | | -0.579362 |
| 3 2 | 2 1 | 26 | | 0.338003 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013482 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013482 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014611 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014611 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.008659 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.008659 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014611 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.008659 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014611 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.008659 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.008597 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012291 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.012086 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.018095 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.018103 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.029466 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.041952 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.029317 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.024562 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.019432 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.040099 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.009374 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.010200 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.009778 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.012846 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.012567 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.016998 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.019840 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.016048 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | 0.011643 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.010249 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.016658 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | -0.011767 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.019477 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.020558 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | 0.012000 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.015664 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.010942 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.017420 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.021431 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.024562 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.019432 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.040099 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009374 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.013240 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.012567 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.016998 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.019839 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.016048 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.011642 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.010249 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016657 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.018103 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.025886 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.034669 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.023902 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019674 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.014938 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.031088 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.010149 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.009030 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.013240 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.008597 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.012291 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.018103 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025886 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.034669 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.023902 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.010200 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.008988 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.016998 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.023252 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.018232 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.014082 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.012362 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.021626 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | 0.011768 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.019477 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.020558 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | -0.012000 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.015664 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.010942 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017421 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.021431 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.008988 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.016998 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.023252 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.018232 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.014082 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.012362 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.021626 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.012086 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.018095 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.019674 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.014938 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.031088 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.018103 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029465 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.041951 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.029317 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.009778 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.012846 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.010149 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.009030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195381
Printed all double excitations greater than 0.008547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3132 %
Double Excitation Contribution : 4.6868 %
||T1||/||T2|| : 4.5096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.364690 |
| 2 3 | 2 1 | 41 | | 0.560242 |
| 3 2 | 1 1 | 25 | | 0.364619 |
| 3 2 | 2 1 | 26 | | 0.560133 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | -0.013022 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | -0.013025 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.009045 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.009151 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014115 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.013977 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.009152 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.013979 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.009047 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014118 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.011783 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.013272 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.016899 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.027196 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.016996 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.015635 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.011406 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.026774 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.017463 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | 0.008698 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | -0.011646 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.017818 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.020527 |
| 4 1 1 1 | 1 13 1 3 | 1 69 | 12509 | 0.009044 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.013576 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.027874 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.032559 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025220 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | 0.018962 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.015646 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.029153 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.011841 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | -0.010863 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.010860 |
| 4 1 1 1 | 1 18 3 3 | 13 74 | 12791 | 0.009478 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.011487 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.010197 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.013692 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.012279 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.009181 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.008837 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.011986 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.013117 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.015638 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.011408 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.026779 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.011744 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.011909 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.021525 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.013579 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.027879 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.032565 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025225 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.018965 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.015650 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.029158 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.011374 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.012706 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.022022 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.012506 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.012177 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.020884 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | 0.011133 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.015913 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | -0.009170 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.016321 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.021521 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.011376 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.012708 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.022026 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.012508 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.017467 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | 0.008700 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.017204 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.032215 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.040395 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.030374 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.023816 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019880 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.038171 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.013689 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.012276 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.009180 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.008835 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.011984 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.013114 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.011742 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.011906 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.017200 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.032209 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.040388 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.030368 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.023812 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019877 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.038164 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.011785 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.012179 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.020888 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.013274 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.016902 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.027202 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.017000 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | -0.011649 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.017822 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.020531 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | 0.011135 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.015916 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | -0.009172 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.016324 |
| 2 1 3 1 | 1 24 1 4 | 40 108 | 14654 | 0.009046 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.011489 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.010199 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.011843 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | -0.010865 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.010862 |
| 2 2 3 2 | 13 1 1 1 | 52 113 | 14936 | 0.009480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.195257
Printed all double excitations greater than 0.008660
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3249240408 8.8416329144
2 0.3293642737 8.9624577959
3 0.4083452144 11.1116385183
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.953379586457828
@@ 4 2 -106.948939353628319
@@ 4 3 -106.869958412937123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5553 %
Double Excitation Contribution (+/-): 0.3268 % / 1.1180 %
||T1||/||T2|| : 8.2594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.573347 |
| 2 3 | 2 1 | 41 | | -0.356529 |
| 3 2 | 1 1 | 25 | | 0.573348 |
| 3 2 | 2 1 | 26 | | -0.356530 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006659 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006659 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007108 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007220 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007220 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007108 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006091 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.005994 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005392 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008960 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.008850 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014451 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.020668 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.014477 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.012185 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.009663 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019919 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005400 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.005210 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.005750 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.006859 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007097 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006158 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.009649 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.007906 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.004936 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.006005 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.005253 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006972 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008678 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.005069 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.005866 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.008190 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.009655 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.008834 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010232 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.005053 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.005954 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.006683 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.007788 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.005400 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007128 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008630 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008890 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.010643 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.012185 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.009663 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.019919 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.005913 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007037 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.006266 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007097 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009649 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.007906 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006005 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.005253 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008678 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007052 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.006266 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011685 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.012834 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.016674 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.008627 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.011491 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.007957 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009662 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.005823 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007314 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012508 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015297 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005390 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.005913 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007037 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006091 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007052 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011685 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.016674 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.011491 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005400 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008708 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012162 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.009442 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.007477 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.006551 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011570 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.005069 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.005866 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.008190 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.009655 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.008834 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.010232 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.005053 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.005954 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.006683 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.007788 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.005400 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007128 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.008630 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.008890 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.010643 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008708 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.012162 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.009442 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.007477 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.006551 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011570 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.005994 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005392 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008960 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.009662 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007314 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015297 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008850 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014451 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020668 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.014477 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.005210 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.005750 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.006859 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.005390 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.012834 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006158 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.007957 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.004936 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.005823 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.008627 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012508 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.004808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4753 %
Double Excitation Contribution (+/-): 0.3404 % / 1.1843 %
||T1||/||T2|| : 8.0367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.587101 |
| 2 3 | 2 1 | 41 | | -0.344575 |
| 3 2 | 1 1 | 25 | | -0.587101 |
| 3 2 | 2 1 | 26 | | 0.344575 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006843 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006843 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007315 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007315 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007315 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007315 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006241 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006146 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005515 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009169 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.010631 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.015747 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.021578 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.015114 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.012544 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.009958 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.020469 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005202 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.004983 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.005530 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.006595 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.007147 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006274 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009452 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.004945 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.007831 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005092 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.005779 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.005052 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.006939 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008243 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.005178 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.005988 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.008356 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.009872 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009011 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010436 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.005167 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.006082 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.006801 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.007943 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.005541 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007294 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008825 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.009066 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.010862 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.012544 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.009958 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020469 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.005672 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.006757 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.006727 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007147 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009452 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.007831 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.005779 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.005052 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008243 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.004962 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.007348 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.006727 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.012118 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.013559 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.017182 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.009102 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.011799 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008400 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009869 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.006087 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.007441 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.013023 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.015589 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.005186 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.005672 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006757 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | -0.004962 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006241 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007348 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012118 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017182 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.011799 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005202 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006993 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.009893 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012400 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.009584 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.007333 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.006447 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011262 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.005178 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.005988 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.008356 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.009872 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009011 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010436 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | -0.005167 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.006082 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.006801 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.007943 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.005541 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007294 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008825 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009066 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.010862 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.006993 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.009893 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.012400 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.009584 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.007333 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.006447 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.011262 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006146 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005515 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009169 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.009869 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007441 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015589 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010631 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015747 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.021578 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.015114 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.004983 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.005530 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.006595 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.005186 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.013559 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006274 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008400 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005092 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.006087 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009102 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.004945 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013023 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.004939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4606 %
Double Excitation Contribution (+/-): 0.3772 % / 1.1623 %
||T1||/||T2|| : 7.9975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.390385 |
| 2 3 | 2 1 | 41 | | 0.553023 |
| 3 2 | 1 1 | 25 | | 0.390386 |
| 3 2 | 2 1 | 26 | | 0.553025 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | 0.006418 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | -0.006418 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006851 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.006975 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.006975 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006851 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.006295 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006050 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.010739 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.014652 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.009722 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.008417 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006213 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014298 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.005180 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008628 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.005797 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007500 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008843 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008563 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.010194 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.008845 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010472 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.012738 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.015843 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006592 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011322 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007673 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.009247 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.005865 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007543 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.011610 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.014362 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.005434 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.006252 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.007256 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.005774 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.006568 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.005360 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.006375 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.005805 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007013 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.008417 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006213 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014298 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.005808 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.005857 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.008896 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.010670 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013529 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.008844 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.010472 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015843 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011322 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.009247 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007543 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.014362 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013529 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.008910 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.010712 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.011914 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.007826 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.007465 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.005535 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.006592 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009280 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011165 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.005524 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006766 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007892 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.006592 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008082 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.008896 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.010670 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.008910 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.011913 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.007465 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.005180 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008628 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.010133 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.013246 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.019737 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014023 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.011671 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.009662 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.018823 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.006252 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.007256 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.005774 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.006568 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.005360 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.006375 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.005805 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007013 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.005808 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.005857 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.010133 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013246 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.019737 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014023 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.011671 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009662 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.018823 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.006295 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.006592 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011165 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006050 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.010739 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.014652 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.009722 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.005797 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007500 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008843 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.008563 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010194 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.005524 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006766 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007892 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.006592 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008082 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.010712 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.012738 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.005535 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007673 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.005865 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.007826 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006592 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009280 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.011610 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.005434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.004963
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.2783036272990955
Iter. 1: Coupled cluster CC3 energy : -107.2873526103822428
Iter. 2: Coupled cluster CC3 energy : -107.2867991902369909
Iter. 3: Coupled cluster CC3 energy : -107.2869079645076766
Iter. 4: Coupled cluster CC3 energy : -107.2869710397756506
Iter. 5: Coupled cluster CC3 energy : -107.2869766768276776
Iter. 6: Coupled cluster CC3 energy : -107.2869710251928836
Iter. 7: Coupled cluster CC3 energy : -107.2869714850750427
Iter. 8: Coupled cluster CC3 energy : -107.2869719490147418
Iter. 9: Coupled cluster CC3 energy : -107.2869718070019474
Iter. 10: Coupled cluster CC3 energy : -107.2869718562818377
Iter. 11: Coupled cluster CC3 energy : -107.2869718583833389
CC3 energy converged to within 0.10D-07 is -107.286971858383
Final 2-norm of the CC vector function: 7.61549407D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9671935330
Total RSTAR energy: -107.2783036273
Total CC3 energy: -107.2869718584
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.345099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2684850297 7.3058492984
2 0.3282898517 8.9332212866
3 0.3422383608 9.3127795263
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.018486828662645
@@ 1 2 -106.958682006690381
@@ 1 3 -106.944733497611651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1565 %
Double Excitation Contribution : 8.8435 %
||T1||/||T2|| : 3.2106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.828574 |
| 1 1 | 2 4 | 86 | | -0.328778 |
| 1 1 | 3 4 | 87 | | 0.246191 |
| 1 1 | 4 4 | 88 | | -0.205653 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068952 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.081657 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068952 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.081657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.190952
Printed all double excitations greater than 0.059476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3659 %
Double Excitation Contribution : 7.6341 %
||T1||/||T2|| : 3.4784
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 | 113 | | -0.567179 |
| 2 2 | 2 1 | 114 | | 0.336613 |
| 3 3 | 1 1 | 128 | | 0.567179 |
| 3 3 | 2 1 | 129 | | -0.336613 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064887 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.065388 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064887 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.065388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.192214
Printed all double excitations greater than 0.055260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1070 %
Double Excitation Contribution : 8.8930 %
||T1||/||T2|| : 3.2008
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 | 113 | | 0.607457 |
| 2 2 | 2 1 | 114 | | -0.262096 |
| 3 3 | 1 1 | 128 | | 0.607457 |
| 3 3 | 2 1 | 129 | | -0.262096 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065922 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067718 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.064327 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065922 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.067718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.190900
Printed all double excitations greater than 0.059642
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= 0.342238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268494 7.306099
2 0.328294 8.933324
3 0.342246 9.312988
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.944725851472967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1668 %
Double Excitation Contribution : 8.8332 %
||T1||/||T2|| : 3.2126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.828630 |
| 1 1 | 2 4 | 86 | | -0.328792 |
| 1 1 | 3 4 | 87 | | 0.246201 |
| 1 1 | 4 4 | 88 | | -0.205652 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068882 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.081593 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068882 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.081593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.190963
Printed all double excitations greater than 0.059441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3721 %
Double Excitation Contribution : 7.6279 %
||T1||/||T2|| : 3.4799
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 | 113 | | -0.567217 |
| 2 2 | 2 1 | 114 | | 0.336597 |
| 3 3 | 1 1 | 128 | | 0.567217 |
| 3 3 | 2 1 | 129 | | -0.336597 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064841 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.065359 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064841 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.065359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.192221
Printed all double excitations greater than 0.055237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1168 %
Double Excitation Contribution : 8.8832 %
||T1||/||T2|| : 3.2027
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 | 113 | | 0.607491 |
| 2 2 | 2 1 | 114 | | -0.262111 |
| 3 3 | 1 1 | 128 | | 0.607491 |
| 3 3 | 2 1 | 129 | | -0.262111 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065870 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067679 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.064259 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065870 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.067679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.190910
Printed all double excitations greater than 0.059610
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= 0.328294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268522 7.306863
2 0.328293 8.933320
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.958678390835701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2175 %
Double Excitation Contribution : 8.7825 %
||T1||/||T2|| : 3.2228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.828869 |
| 1 1 | 2 4 | 86 | | -0.328881 |
| 1 1 | 3 4 | 87 | | 0.246250 |
| 1 1 | 4 4 | 88 | | -0.205704 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068495 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.081243 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068495 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.081243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191016
Printed all double excitations greater than 0.059271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4011 %
Double Excitation Contribution : 7.5989 %
||T1||/||T2|| : 3.4871
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 | 113 | | -0.567351 |
| 2 2 | 2 1 | 114 | | 0.336589 |
| 3 3 | 1 1 | 128 | | 0.567351 |
| 3 3 | 2 1 | 129 | | -0.336589 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064621 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.065201 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064621 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.065201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.192251
Printed all double excitations greater than 0.055132
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268672 7.310930
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268672 7.310938
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.018299811624061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4199 %
Double Excitation Contribution : 8.5801 %
||T1||/||T2|| : 3.2642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.829673 |
| 1 1 | 2 4 | 86 | | -0.329540 |
| 1 1 | 3 4 | 87 | | 0.246226 |
| 1 1 | 4 4 | 88 | | -0.206197 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.066942 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.079843 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.066942 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.079843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191227
Printed all double excitations greater than 0.058584
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.324926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2671401555 7.2692534095
2 0.3200084479 8.7078728261
3 0.3254786616 8.8567249126
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.019831702871912
@@ 1 2 -106.966963410487438
@@ 1 3 -106.961493196797079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4767 %
Double Excitation Contribution (+/-): 1.2462 % / 2.2771 %
||T1||/||T2|| : 5.2328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.844729 |
| 1 1 | 2 4 | 86 | | -0.344024 |
| 1 1 | 3 4 | 87 | | 0.250715 |
| 1 1 | 4 4 | 88 | | -0.223875 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.041423 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.041423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196445
Printed all double excitations greater than 0.037541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6362 %
Double Excitation Contribution (+/-): 1.0188 % / 1.3450 %
||T1||/||T2|| : 6.4269
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 | 113 | | 0.551825 |
| 2 2 | 2 1 | 114 | | -0.365939 |
| 3 3 | 1 1 | 128 | | 0.551825 |
| 3 3 | 2 1 | 129 | | -0.365939 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006944 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006516 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009137 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.009164 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.009471 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.006212 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.013380 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.014171 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.007688 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007448 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.013081 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.013802 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008876 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009244 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.006767 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.007416 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008435 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009333 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | 0.006280 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006643 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.008016 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.009397 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009671 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011211 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006985 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007845 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006944 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006516 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009137 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.009164 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.009471 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.006212 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.013380 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.014171 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.007688 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.007448 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.013081 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.013802 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.008876 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.009244 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.006767 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.007416 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008435 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009333 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | 0.006280 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.006643 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008016 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009397 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009671 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011211 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.006985 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007845 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013044 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.025270 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.017288 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.013563 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.010894 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020941 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012540 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009209 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008741 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007516 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012731 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.026305 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.026759 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011631 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.025429 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.022000 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.017356 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.014714 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.009727 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.010983 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.007650 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.008526 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013748 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016263 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.026759 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011631 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023964 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.017288 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.010758 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.014036 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.007863 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.006220 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007009 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008130 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009649 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.025429 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.022000 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.017288 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.010758 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.010278 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.006215 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.017356 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.014714 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.014036 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.007863 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.006215 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007182 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.009727 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.010983 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.006220 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007009 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.007650 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.008526 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013748 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016263 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008130 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009649 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013044 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.025270 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.017288 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.013563 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.010894 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020941 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.012540 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.009209 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008741 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.007516 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012731 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006782 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007411 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007411 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006782 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007411 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.006150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4586 %
Double Excitation Contribution (+/-): 0.6025 % / 1.9389 %
||T1||/||T2|| : 6.1926
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 | 113 | | 0.570712 |
| 2 2 | 2 1 | 114 | | -0.354502 |
| 3 3 | 1 1 | 128 | | -0.570712 |
| 3 3 | 2 1 | 129 | | 0.354502 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007431 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006976 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009603 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.009283 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.009920 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.013601 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.015185 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.006963 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007815 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.013209 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014516 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008214 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009308 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.006880 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.007769 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008633 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009775 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006634 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.008200 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.009799 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009846 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011680 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006570 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007735 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.007431 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006976 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009603 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.009283 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.009920 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.013601 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.015185 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.006963 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.007815 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.013209 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.014516 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008214 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009308 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.006880 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.007769 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008633 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009775 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006634 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.008200 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.009799 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009846 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.011680 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006570 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007735 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.014137 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026872 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.018298 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.014205 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.011387 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021835 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012820 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009311 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008707 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007467 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012521 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.029123 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.011710 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.029485 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.021423 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.028722 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.014055 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.019820 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.010084 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.011697 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.007565 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.009376 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014236 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017060 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.011710 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.029485 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.025459 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.010002 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.018485 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.007336 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.015003 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007044 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.006819 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007872 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009515 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.021423 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.028722 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.010002 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.018485 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.010357 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (-) 8630 | 0.006405 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.014055 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.019820 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.007336 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.015003 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (-) 8501 | 0.006405 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | -0.007376 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.010084 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.011697 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.007044 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.007565 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.009376 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | 0.006819 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.014236 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.017060 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007872 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009515 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.014137 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.026872 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.018298 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.014205 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.011387 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.021835 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.012820 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.009311 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008707 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | -0.007467 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012521 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007036 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007678 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007570 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007036 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007570 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.006377
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= 0.325479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267147 7.269434
2 0.320013 8.707997
3 0.325483 8.856851
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.961488570496186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4767 %
Double Excitation Contribution (+/-): 1.2462 % / 2.2771 %
||T1||/||T2|| : 5.2328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.844729 |
| 1 1 | 2 4 | 86 | | -0.344024 |
| 1 1 | 3 4 | 87 | | 0.250715 |
| 1 1 | 4 4 | 88 | | -0.223875 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.041423 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.041423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196445
Printed all double excitations greater than 0.037541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6362 %
Double Excitation Contribution (+/-): 1.0188 % / 1.3450 %
||T1||/||T2|| : 6.4269
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 | 113 | | 0.551824 |
| 2 2 | 2 1 | 114 | | -0.365939 |
| 3 3 | 1 1 | 128 | | 0.551824 |
| 3 3 | 2 1 | 129 | | -0.365939 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006944 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006516 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009137 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.009164 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.009471 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.006212 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.013380 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.014171 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.007688 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007448 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.013081 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.013802 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008876 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009244 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.006767 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.007416 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008435 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009333 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | 0.006280 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006643 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.008016 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.009397 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009671 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011211 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006985 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007845 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006944 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006516 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009137 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.009164 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.009471 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.006212 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.013380 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.014171 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.007688 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.007448 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.013081 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.013802 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.008876 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.009244 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.006767 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.007416 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008435 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009333 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | 0.006280 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.006643 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008016 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009397 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009671 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011211 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.006985 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007845 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013044 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.025270 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.017288 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.013563 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.010894 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020941 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012540 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009209 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008741 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007516 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012731 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.026305 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.026759 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011631 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.025429 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.022000 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.017356 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.014714 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.009727 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.010983 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.007650 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.008526 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013748 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016263 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.026759 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011631 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023964 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.017287 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.010758 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.014036 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.007863 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.006220 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007008 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008130 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009649 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.025429 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.022000 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.017287 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.010758 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.010278 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.006215 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.017356 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.014714 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.014036 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.007863 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.006215 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007182 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.009727 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.010983 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.006220 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007008 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.007650 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.008526 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013748 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016263 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008130 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009649 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013044 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.025270 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.017288 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.013563 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.010894 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020941 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.012540 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.009209 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008741 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.007516 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012731 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006782 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007411 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007411 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006782 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007411 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.006150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4586 %
Double Excitation Contribution (+/-): 0.6025 % / 1.9389 %
||T1||/||T2|| : 6.1926
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 | 113 | | 0.570712 |
| 2 2 | 2 1 | 114 | | -0.354502 |
| 3 3 | 1 1 | 128 | | -0.570712 |
| 3 3 | 2 1 | 129 | | 0.354502 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007431 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006976 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009603 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.009283 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.009920 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.013601 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.015185 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.006963 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007815 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.013209 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014516 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008214 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009308 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.006880 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.007769 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008633 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009775 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006634 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.008200 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.009799 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009846 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011680 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006570 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007735 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.007431 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006976 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009603 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.009283 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.009920 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.013601 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.015185 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.006963 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.007815 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.013209 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.014516 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008214 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009308 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.006880 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.007769 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008633 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009775 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006634 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.008200 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.009799 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009846 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.011680 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006570 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007735 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.014137 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026872 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.018298 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.014205 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.011387 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021835 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012820 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009311 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008707 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007467 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012521 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.029123 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.011710 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.029485 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.021423 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.028722 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.014055 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.019820 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.010084 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.011697 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.007565 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.009376 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014236 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017060 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.011710 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.029485 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.025459 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.010002 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.018485 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.007336 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.015003 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007044 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.006819 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007872 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009515 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.021423 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.028722 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.010002 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.018485 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.010357 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (-) 8630 | 0.006405 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.014055 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.019820 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.007336 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.015003 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (-) 8501 | 0.006405 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | -0.007376 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.010084 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.011697 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.007044 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.007565 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.009376 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | 0.006819 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.014236 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.017060 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007872 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009515 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.014137 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.026872 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.018298 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.014205 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.011387 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.021835 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.012820 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.009311 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008707 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | -0.007467 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012521 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007036 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007678 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007570 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007036 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007570 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.006377
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= 0.320013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267159 7.269779
2 0.320007 8.707823
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.966965239635300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4849 %
Double Excitation Contribution (+/-): 1.2429 % / 2.2722 %
||T1||/||T2|| : 5.2392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.844782 |
| 1 1 | 2 4 | 86 | | -0.344016 |
| 1 1 | 3 4 | 87 | | 0.250704 |
| 1 1 | 4 4 | 88 | | -0.223889 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.041362 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.041362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196453
Printed all double excitations greater than 0.037497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6397 %
Double Excitation Contribution (+/-): 1.0170 % / 1.3433 %
||T1||/||T2|| : 6.4318
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 | 113 | | 0.551847 |
| 2 2 | 2 1 | 114 | | -0.365941 |
| 3 3 | 1 1 | 128 | | 0.551847 |
| 3 3 | 2 1 | 129 | | -0.365941 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006940 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006513 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009136 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.009150 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.009456 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.006204 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.013363 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.014153 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.007680 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007441 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.013069 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.013789 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008869 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009237 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.006763 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.007411 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008430 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009327 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | 0.006277 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006640 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.008014 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.009395 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009670 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011209 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006984 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007843 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006940 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006513 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009136 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.009150 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.009456 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.006204 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.013363 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.014153 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.007680 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.007441 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.013069 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.013789 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.008869 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.009237 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.006763 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.007411 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008430 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009327 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | 0.006277 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.006640 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008014 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009395 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009670 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011209 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.006984 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007843 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013024 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.025244 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.017275 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.013558 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.010890 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020938 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012527 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009202 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008738 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007513 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012730 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.026260 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.026721 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011613 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.025400 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.021972 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.017338 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.014700 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.009723 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.010978 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.007647 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.008524 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013745 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016260 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.026721 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011613 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023936 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.017274 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.010746 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.014024 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.007856 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.006218 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007006 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008129 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009647 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.025400 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.021972 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.017274 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.010746 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.010275 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.006213 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.017338 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.014700 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.014024 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.007856 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.006213 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007178 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.009723 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.010978 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.006218 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007006 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.007647 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.008524 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013745 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016260 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008129 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009647 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013024 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.025244 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.017275 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.013558 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.010890 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020938 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.012527 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.009202 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008738 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.007513 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012730 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006781 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007411 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007411 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006781 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007411 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.006145
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267268 7.272733
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267269 7.272767
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.019702569417774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5725 %
Double Excitation Contribution (+/-): 1.2038 % / 2.2237 %
||T1||/||T2|| : 5.3081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.845084 |
| 1 1 | 2 4 | 86 | | -0.344321 |
| 1 1 | 3 4 | 87 | | 0.250597 |
| 1 1 | 4 4 | 88 | | -0.224216 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.040722 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.040722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196543
Printed all double excitations greater than 0.037027
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.346943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2632718681 7.1639919533
2 0.3356675962 9.1339799261
3 0.3467702933 9.4360996845
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.023699990330016
@@ 2 2 -106.951304262216325
@@ 2 3 -106.940201565048937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4647 %
Double Excitation Contribution : 8.5353 %
||T1||/||T2|| : 3.2735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.831749 |
| 1 2 | 2 1 | 62 | | -0.332674 |
| 1 2 | 3 1 | 63 | | 0.233161 |
| 1 2 | 4 1 | 64 | | -0.213618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066104 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.077816 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.074158 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.089554 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.065825 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.062997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.191274
Printed all double excitations greater than 0.058430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7453 %
Double Excitation Contribution : 8.2547 %
||T1||/||T2|| : 3.3338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.795281 |
| 2 1 | 2 4 | 47 | | -0.480022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063822 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.078250 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061959 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.076970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191568
Printed all double excitations greater than 0.057462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0879 %
Double Excitation Contribution : 7.9121 %
||T1||/||T2|| : 3.4116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.270537 |
| 1 2 | 2 1 | 62 | | 0.777298 |
| 1 2 | 3 1 | 63 | | 0.383642 |
| 1 2 | 4 1 | 64 | | 0.203686 |
| 1 2 | 6 1 | 66 | | -0.210008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062139 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.084844 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.062225 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.071983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.191925
Printed all double excitations greater than 0.056257
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= 0.346770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263272 7.163988
2 0.335667 9.133973
3 0.346770 9.436092
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.940201864115323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4647 %
Double Excitation Contribution : 8.5353 %
||T1||/||T2|| : 3.2735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.831749 |
| 1 2 | 2 1 | 62 | | -0.332675 |
| 1 2 | 3 1 | 63 | | 0.233161 |
| 1 2 | 4 1 | 64 | | -0.213618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066104 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.077816 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.074158 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.089554 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.065825 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.062997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.191274
Printed all double excitations greater than 0.058430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7453 %
Double Excitation Contribution : 8.2547 %
||T1||/||T2|| : 3.3338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.795281 |
| 2 1 | 2 4 | 47 | | -0.480022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063822 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.078250 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061959 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.076970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191568
Printed all double excitations greater than 0.057462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0879 %
Double Excitation Contribution : 7.9121 %
||T1||/||T2|| : 3.4116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.270537 |
| 1 2 | 2 1 | 62 | | 0.777298 |
| 1 2 | 3 1 | 63 | | 0.383642 |
| 1 2 | 4 1 | 64 | | 0.203686 |
| 1 2 | 6 1 | 66 | | -0.210008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062139 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.084844 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.062225 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.071983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.191925
Printed all double excitations greater than 0.056257
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= 0.335667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263283 7.164308
2 0.335681 9.134357
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.951290399347016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4980 %
Double Excitation Contribution : 8.5020 %
||T1||/||T2|| : 3.2805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.831897 |
| 1 2 | 2 1 | 62 | | -0.332736 |
| 1 2 | 3 1 | 63 | | 0.233229 |
| 1 2 | 4 1 | 64 | | -0.213645 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.065843 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.077575 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073929 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.089337 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.065690 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.062994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.191309
Printed all double excitations greater than 0.058317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7779 %
Double Excitation Contribution : 8.2221 %
||T1||/||T2|| : 3.3410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.795455 |
| 2 1 | 2 4 | 47 | | -0.480078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063577 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.078018 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061706 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.076735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.191602
Printed all double excitations greater than 0.057348
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263358 7.166325
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.023614268513597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6978 %
Double Excitation Contribution : 8.3022 %
||T1||/||T2|| : 3.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.832831 |
| 1 2 | 2 1 | 62 | | -0.333129 |
| 1 2 | 3 1 | 63 | | 0.233376 |
| 1 2 | 4 1 | 64 | | -0.213860 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064235 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.076123 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.072573 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.088061 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.064879 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.062941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057627
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.343324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2614817232 7.1152796336
2 0.3338838540 9.0854418336
3 0.3436488754 9.3511615816
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.025490135192527
@@ 2 2 -106.953088004350874
@@ 2 3 -106.943322982991972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9998 %
Double Excitation Contribution (+/-): 0.8511 % / 2.1491 %
||T1||/||T2|| : 5.6861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.845048 |
| 1 2 | 2 1 | 62 | | -0.357327 |
| 1 2 | 3 1 | 63 | | 0.231374 |
| 1 2 | 4 1 | 64 | | -0.236877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.035274 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.039503 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.035722 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.044522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9469 %
Double Excitation Contribution (+/-): 0.9745 % / 2.0786 %
||T1||/||T2|| : 5.6350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.805653 |
| 2 1 | 2 4 | 47 | | -0.503177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.038804 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.035130 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.038904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2247 %
Double Excitation Contribution (+/-): 0.7758 % / 1.9994 %
||T1||/||T2|| : 5.9188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.306495 |
| 1 2 | 2 1 | 62 | | 0.773186 |
| 1 2 | 3 1 | 63 | | 0.393640 |
| 1 2 | 4 1 | 64 | | 0.227200 |
| 1 2 | 6 1 | 66 | | -0.239908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.039627 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.036004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197205
Printed all double excitations greater than 0.033318
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= 0.343649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261485 7.115369
2 0.333887 9.085533
3 0.343652 9.351244
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.943319935977840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9998 %
Double Excitation Contribution (+/-): 0.8511 % / 2.1491 %
||T1||/||T2|| : 5.6861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.845048 |
| 1 2 | 2 1 | 62 | | -0.357329 |
| 1 2 | 3 1 | 63 | | 0.231373 |
| 1 2 | 4 1 | 64 | | -0.236877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.035274 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.039503 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.035722 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.044522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9469 %
Double Excitation Contribution (+/-): 0.9745 % / 2.0786 %
||T1||/||T2|| : 5.6350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.805653 |
| 2 1 | 2 4 | 47 | | -0.503177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.038804 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.035130 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.038904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2247 %
Double Excitation Contribution (+/-): 0.7758 % / 1.9994 %
||T1||/||T2|| : 5.9188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.306497 |
| 1 2 | 2 1 | 62 | | 0.773186 |
| 1 2 | 3 1 | 63 | | 0.393640 |
| 1 2 | 4 1 | 64 | | 0.227200 |
| 1 2 | 6 1 | 66 | | -0.239908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.039627 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.036004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197205
Printed all double excitations greater than 0.033318
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= 0.333887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261486 7.115389
2 0.333890 9.085607
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.953081934731273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0112 %
Double Excitation Contribution (+/-): 0.8472 % / 2.1416 %
||T1||/||T2|| : 5.6972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.845093 |
| 1 2 | 2 1 | 62 | | -0.357354 |
| 1 2 | 3 1 | 63 | | 0.231399 |
| 1 2 | 4 1 | 64 | | -0.236889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.035166 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.039399 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.035620 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.044430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196989
Printed all double excitations greater than 0.034576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9587 %
Double Excitation Contribution (+/-): 0.9700 % / 2.0713 %
||T1||/||T2|| : 5.6463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.805723 |
| 2 1 | 2 4 | 47 | | -0.503195 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.038703 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.035023 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.038799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034879
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261523 7.116399
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.025449012759083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0932 %
Double Excitation Contribution (+/-): 0.8186 % / 2.0882 %
||T1||/||T2|| : 5.7795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.845359 |
| 1 2 | 2 1 | 62 | | -0.357666 |
| 1 2 | 3 1 | 63 | | 0.231329 |
| 1 2 | 4 1 | 64 | | -0.237164 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.034373 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.038651 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034896 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.043755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.034099
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.346943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2632718681 7.1639919533
2 0.3356675962 9.1339799261
3 0.3467702933 9.4360996845
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.023699990330030
@@ 3 2 -106.951304262216325
@@ 3 3 -106.940201565048937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4647 %
Double Excitation Contribution : 8.5353 %
||T1||/||T2|| : 3.2735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.831749 |
| 1 3 | 2 1 | 68 | | -0.332674 |
| 1 3 | 3 1 | 69 | | 0.233161 |
| 1 3 | 4 1 | 70 | | -0.213618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.074158 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.089554 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.065825 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.062997 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066104 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.077816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.191274
Printed all double excitations greater than 0.058430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7453 %
Double Excitation Contribution : 8.2547 %
||T1||/||T2|| : 3.3338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.795281 |
| 3 1 | 2 4 | 47 | | -0.480022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061959 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.076970 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063822 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.078250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191568
Printed all double excitations greater than 0.057462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0879 %
Double Excitation Contribution : 7.9121 %
||T1||/||T2|| : 3.4116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.270537 |
| 1 3 | 2 1 | 68 | | 0.777298 |
| 1 3 | 3 1 | 69 | | 0.383642 |
| 1 3 | 4 1 | 70 | | 0.203686 |
| 1 3 | 6 1 | 72 | | -0.210008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.071983 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062139 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.084844 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.062225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.191925
Printed all double excitations greater than 0.056257
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= 0.346770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263272 7.163988
2 0.335667 9.133973
3 0.346770 9.436092
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.940201864115338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4647 %
Double Excitation Contribution : 8.5353 %
||T1||/||T2|| : 3.2735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.831749 |
| 1 3 | 2 1 | 68 | | -0.332675 |
| 1 3 | 3 1 | 69 | | 0.233161 |
| 1 3 | 4 1 | 70 | | -0.213618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.074158 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.089554 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.065825 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.062997 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066104 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.077816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.191274
Printed all double excitations greater than 0.058430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7453 %
Double Excitation Contribution : 8.2547 %
||T1||/||T2|| : 3.3338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.795281 |
| 3 1 | 2 4 | 47 | | -0.480022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061959 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.076970 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063822 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.078250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191568
Printed all double excitations greater than 0.057462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0879 %
Double Excitation Contribution : 7.9121 %
||T1||/||T2|| : 3.4116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.270537 |
| 1 3 | 2 1 | 68 | | 0.777298 |
| 1 3 | 3 1 | 69 | | 0.383642 |
| 1 3 | 4 1 | 70 | | 0.203686 |
| 1 3 | 6 1 | 72 | | -0.210008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.071983 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062139 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.084844 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.062225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.191925
Printed all double excitations greater than 0.056257
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= 0.335667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263283 7.164308
2 0.335681 9.134357
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.951290399347016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4980 %
Double Excitation Contribution : 8.5020 %
||T1||/||T2|| : 3.2805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.831897 |
| 1 3 | 2 1 | 68 | | -0.332736 |
| 1 3 | 3 1 | 69 | | 0.233229 |
| 1 3 | 4 1 | 70 | | -0.213645 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073929 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.089337 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.065690 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.062994 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.065843 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.077575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.191309
Printed all double excitations greater than 0.058317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7779 %
Double Excitation Contribution : 8.2221 %
||T1||/||T2|| : 3.3410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.795455 |
| 3 1 | 2 4 | 47 | | -0.480078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061706 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.076735 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063577 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.078018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.191602
Printed all double excitations greater than 0.057348
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263358 7.166325
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.023614268513612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6978 %
Double Excitation Contribution : 8.3022 %
||T1||/||T2|| : 3.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.832831 |
| 1 3 | 2 1 | 68 | | -0.333129 |
| 1 3 | 3 1 | 69 | | 0.233376 |
| 1 3 | 4 1 | 70 | | -0.213860 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.072573 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.088061 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.064879 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.062941 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064235 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.076123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057627
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.343324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2614817232 7.1152796336
2 0.3338838540 9.0854418336
3 0.3436488754 9.3511615816
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.025490135192541
@@ 3 2 -106.953088004350874
@@ 3 3 -106.943322982991987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9998 %
Double Excitation Contribution (+/-): 0.8511 % / 2.1491 %
||T1||/||T2|| : 5.6861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.845048 |
| 1 3 | 2 1 | 68 | | -0.357327 |
| 1 3 | 3 1 | 69 | | 0.231374 |
| 1 3 | 4 1 | 70 | | -0.236877 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.035722 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.044522 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.039503 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.035274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9469 %
Double Excitation Contribution (+/-): 0.9745 % / 2.0786 %
||T1||/||T2|| : 5.6350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.805653 |
| 3 1 | 2 4 | 47 | | -0.503177 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.038904 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.038804 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.035130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2247 %
Double Excitation Contribution (+/-): 0.7758 % / 1.9994 %
||T1||/||T2|| : 5.9188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.306495 |
| 1 3 | 2 1 | 68 | | 0.773186 |
| 1 3 | 3 1 | 69 | | 0.393640 |
| 1 3 | 4 1 | 70 | | 0.227200 |
| 1 3 | 6 1 | 72 | | -0.239908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.036004 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.039627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197205
Printed all double excitations greater than 0.033318
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= 0.343649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261485 7.115369
2 0.333887 9.085533
3 0.343652 9.351244
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.943319935977854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9998 %
Double Excitation Contribution (+/-): 0.8511 % / 2.1491 %
||T1||/||T2|| : 5.6861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.845048 |
| 1 3 | 2 1 | 68 | | -0.357329 |
| 1 3 | 3 1 | 69 | | 0.231373 |
| 1 3 | 4 1 | 70 | | -0.236877 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.035722 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.044522 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.039503 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.035274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9469 %
Double Excitation Contribution (+/-): 0.9745 % / 2.0786 %
||T1||/||T2|| : 5.6350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.805653 |
| 3 1 | 2 4 | 47 | | -0.503177 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.038904 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.038804 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.035130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2247 %
Double Excitation Contribution (+/-): 0.7758 % / 1.9994 %
||T1||/||T2|| : 5.9188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.306497 |
| 1 3 | 2 1 | 68 | | 0.773186 |
| 1 3 | 3 1 | 69 | | 0.393640 |
| 1 3 | 4 1 | 70 | | 0.227200 |
| 1 3 | 6 1 | 72 | | -0.239908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.036004 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.039627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197205
Printed all double excitations greater than 0.033318
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= 0.333887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261486 7.115389
2 0.333890 9.085607
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.953081934731273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0112 %
Double Excitation Contribution (+/-): 0.8472 % / 2.1416 %
||T1||/||T2|| : 5.6972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.845093 |
| 1 3 | 2 1 | 68 | | -0.357354 |
| 1 3 | 3 1 | 69 | | 0.231399 |
| 1 3 | 4 1 | 70 | | -0.236889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.035620 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.044430 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.039399 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.035166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196989
Printed all double excitations greater than 0.034576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9587 %
Double Excitation Contribution (+/-): 0.9700 % / 2.0713 %
||T1||/||T2|| : 5.6463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.805723 |
| 3 1 | 2 4 | 47 | | -0.503195 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.038799 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.038703 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.035023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034879
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261523 7.116399
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.025449012759083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0932 %
Double Excitation Contribution (+/-): 0.8186 % / 2.0882 %
||T1||/||T2|| : 5.7795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.845359 |
| 1 3 | 2 1 | 68 | | -0.357666 |
| 1 3 | 3 1 | 69 | | 0.231329 |
| 1 3 | 4 1 | 70 | | -0.237164 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034896 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.043755 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.038651 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.034373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.034099
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.409983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3282722089 8.9327412024
2 0.3296839796 8.9711574366
3 0.4093147436 11.1380207516
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.958699649463597
@@ 4 2 -106.957287878791064
@@ 4 3 -106.877657114757611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8406 %
Double Excitation Contribution : 8.1594 %
||T1||/||T2|| : 3.3550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.565619 |
| 2 3 | 2 1 | 41 | | -0.335560 |
| 3 2 | 1 1 | 25 | | 0.565618 |
| 3 2 | 2 1 | 26 | | -0.335560 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.060547 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.060547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.191667
Printed all double excitations greater than 0.057129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0521 %
Double Excitation Contribution : 7.9479 %
||T1||/||T2|| : 3.4032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.567919 |
| 2 3 | 2 1 | 41 | | -0.333716 |
| 3 2 | 1 1 | 25 | | -0.567921 |
| 3 2 | 2 1 | 26 | | 0.333717 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.060235 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.060234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.191888
Printed all double excitations greater than 0.056384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8697 %
Double Excitation Contribution : 8.1303 %
||T1||/||T2|| : 3.3615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.358245 |
| 2 3 | 2 1 | 41 | | 0.549294 |
| 3 2 | 1 1 | 25 | | 0.358183 |
| 3 2 | 2 1 | 26 | | 0.549197 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | -0.013557 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | -0.013559 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014806 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014640 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014643 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014809 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.012496 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.021793 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.029832 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.040286 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.025415 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.018188 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.013670 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.029220 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.018463 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | -0.019356 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.027782 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.028672 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.026145 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.044276 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.049655 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.036852 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | 0.022731 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.019346 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.031975 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.015096 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | -0.014572 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.013557 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.015451 |
| 4 1 1 1 | 4 18 4 3 | 22 74 | 12800 | -0.012225 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.013120 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | -0.012794 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.022513 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.018106 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.011611 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.013627 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.014107 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.018191 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.013672 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.029225 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.014145 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.013641 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.023398 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.026149 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.044284 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.049664 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.036859 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.022734 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.019349 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.031981 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.021048 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026221 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.036104 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.021170 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.014960 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.023375 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | 0.014317 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.019760 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.018232 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.023394 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.021052 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026225 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.036110 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.021174 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.018466 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.029366 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.046964 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.056645 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.041282 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.027229 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.023440 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.041008 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | -0.012792 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.022510 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.018103 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.011609 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.013625 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.014105 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.014142 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.013638 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.029361 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.046957 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.056636 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.041275 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.027224 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.023436 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.041000 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.012498 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.014962 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.023379 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.021797 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029837 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.040293 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.025420 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | -0.019359 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.027787 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.028677 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | 0.014319 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.019764 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.018235 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.015454 |
| 3 2 2 2 | 7 1 1 1 | 31 113 | 14915 | -0.012227 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.013122 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.015099 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | -0.014575 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.013560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.191697
Printed all double excitations greater than 0.011405
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= 0.409315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328272 8.932728
2 0.329683 8.971141
3 0.409314 11.137996
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.877658031207190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8406 %
Double Excitation Contribution : 8.1594 %
||T1||/||T2|| : 3.3550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.565620 |
| 2 3 | 2 1 | 41 | | -0.335559 |
| 3 2 | 1 1 | 25 | | 0.565620 |
| 3 2 | 2 1 | 26 | | -0.335559 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.060547 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.060547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.191667
Printed all double excitations greater than 0.057129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0521 %
Double Excitation Contribution : 7.9479 %
||T1||/||T2|| : 3.4032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.567919 |
| 2 3 | 2 1 | 41 | | -0.333716 |
| 3 2 | 1 1 | 25 | | -0.567921 |
| 3 2 | 2 1 | 26 | | 0.333717 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.060235 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.060234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.191888
Printed all double excitations greater than 0.056384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8697 %
Double Excitation Contribution : 8.1303 %
||T1||/||T2|| : 3.3615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.358243 |
| 2 3 | 2 1 | 41 | | 0.549295 |
| 3 2 | 1 1 | 25 | | 0.358181 |
| 3 2 | 2 1 | 26 | | 0.549199 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | -0.013557 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | -0.013559 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014806 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014640 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014643 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014809 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.012496 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.021793 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.029831 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.040286 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.025415 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.018187 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.013669 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.029220 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.018463 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | -0.019356 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.027782 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.028672 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.026145 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.044276 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.049655 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.036852 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | 0.022731 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.019346 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.031975 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.015096 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | -0.014572 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.013557 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.015452 |
| 4 1 1 1 | 4 18 4 3 | 22 74 | 12800 | -0.012225 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.013120 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | -0.012794 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.022513 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.018106 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.011611 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.013627 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.014107 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.018191 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.013672 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.029225 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.014145 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.013641 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.023398 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.026149 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.044284 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.049664 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.036859 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.022735 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.019349 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.031981 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.021048 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026221 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.036104 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.021170 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.014959 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.023375 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | 0.014317 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.019760 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.018232 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.023394 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.021052 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026225 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.036110 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.021174 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.018466 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.029366 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.046965 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.056646 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.041282 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.027229 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.023440 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.041008 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | -0.012792 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.022509 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.018103 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.011609 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.013625 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.014105 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.014142 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.013638 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.029361 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.046957 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.056636 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.041275 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.027224 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.023436 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.041001 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.012498 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.014962 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.023379 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.021797 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029837 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.040293 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.025420 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | -0.019359 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.027787 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.028677 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | 0.014319 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.019764 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.018235 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.015454 |
| 3 2 2 2 | 7 1 1 1 | 31 113 | 14915 | -0.012227 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.013122 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.015099 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | -0.014575 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.013560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.191697
Printed all double excitations greater than 0.011405
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= 0.329683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328295 8.933360
2 0.329696 8.971471
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.957276358122641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0320 %
Double Excitation Contribution : 7.9680 %
||T1||/||T2|| : 3.3986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.566324 |
| 2 3 | 2 1 | 41 | | -0.335763 |
| 3 2 | 1 1 | 25 | | 0.566324 |
| 3 2 | 2 1 | 26 | | -0.335763 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.059634 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.059634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.191867
Printed all double excitations greater than 0.056455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2487 %
Double Excitation Contribution : 7.7513 %
||T1||/||T2|| : 3.4498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.568611 |
| 2 3 | 2 1 | 41 | | -0.333959 |
| 3 2 | 1 1 | 25 | | -0.568611 |
| 3 2 | 2 1 | 26 | | 0.333959 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.059304 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.059304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.192092
Printed all double excitations greater than 0.055682
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328294 8.933324
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.958678239940156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0320 %
Double Excitation Contribution : 7.9680 %
||T1||/||T2|| : 3.3986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.566324 |
| 2 3 | 2 1 | 41 | | -0.335763 |
| 3 2 | 1 1 | 25 | | 0.566324 |
| 3 2 | 2 1 | 26 | | -0.335763 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.059634 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.059634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.191867
Printed all double excitations greater than 0.056455
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.408345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3255015491 8.8573477133
2 0.3293713171 8.9626494560
3 0.4080066646 11.1024261102
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.961470309292409
@@ 4 2 -106.957600541332567
@@ 4 3 -106.878965193801506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3851 %
Double Excitation Contribution (+/-): 0.6213 % / 1.9936 %
||T1||/||T2|| : 6.1026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.570564 |
| 2 3 | 2 1 | 41 | | -0.354318 |
| 3 2 | 1 1 | 25 | | 0.570564 |
| 3 2 | 2 1 | 26 | | -0.354318 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007044 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007044 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007583 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007689 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007689 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007583 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007484 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007008 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009611 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015822 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023593 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.030148 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.020810 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.014229 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.011654 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021843 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007115 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007961 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.008331 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009418 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007192 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012195 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.010229 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.014623 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007473 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011584 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.007202 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006554 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007894 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009542 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009580 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010190 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.013944 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.015521 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013445 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.014736 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.006967 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007852 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008714 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009854 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008228 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009830 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.009861 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011698 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014229 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011654 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021843 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006582 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007748 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012113 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007192 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012195 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.014623 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011584 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.007202 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006554 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009542 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014284 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012113 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021202 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021976 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.026521 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014390 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017993 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010173 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.011831 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007642 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.009266 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014280 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017144 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006678 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006582 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007748 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007484 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014284 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021202 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.026521 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.017993 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008661 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013831 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.017186 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013062 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008629 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007822 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012532 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009580 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.010190 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013944 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.015521 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.013445 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.014736 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006967 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007852 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008714 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009854 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008228 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009830 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009861 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011698 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008661 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013831 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.017186 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.013062 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008629 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.007822 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012532 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007008 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009611 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.011831 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009266 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017144 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015822 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023593 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.030148 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.020810 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.007115 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007961 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008331 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009418 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006678 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021976 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010229 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010173 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007642 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014390 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007473 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014280 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.197368
Printed all double excitations greater than 0.006468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2605 %
Double Excitation Contribution (+/-): 0.6567 % / 2.0828 %
||T1||/||T2|| : 5.9584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.582685 |
| 2 3 | 2 1 | 41 | | -0.343938 |
| 3 2 | 1 1 | 25 | | -0.582685 |
| 3 2 | 2 1 | 26 | | 0.343938 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007219 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007219 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007779 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007779 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007779 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007779 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007663 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007175 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009817 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.016986 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024710 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.031188 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.021518 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014614 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.011975 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.022390 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006885 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007747 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008135 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009174 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007078 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.012077 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010451 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.014317 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007702 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011437 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006987 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007949 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009134 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009830 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010437 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.014288 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.015915 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013757 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015062 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007135 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008029 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008885 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.010059 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008418 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010048 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010054 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011930 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014614 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011975 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022390 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007511 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012875 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007078 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012077 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.014317 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011437 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006987 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009134 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.014714 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.012875 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021807 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.023083 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.027228 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015107 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.018438 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.010726 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.012083 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.007992 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.009444 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014868 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.017459 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007511 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007663 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014714 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021807 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.027228 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.018438 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009980 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014459 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.017293 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013083 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008509 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007725 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012260 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.009830 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.010437 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.014288 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.015915 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.013757 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.015062 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | -0.007135 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.008029 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.008885 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010059 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008418 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010048 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.010054 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.011930 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009980 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014459 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.017293 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013083 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008509 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007725 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012260 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007175 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009817 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.012083 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009444 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017459 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016986 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024710 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.031188 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.021518 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006885 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007747 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008135 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009174 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023083 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010451 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010726 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007992 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.015107 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007702 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014868 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197241
Printed all double excitations greater than 0.006621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1072 %
Double Excitation Contribution (+/-): 0.8041 % / 2.0887 %
||T1||/||T2|| : 5.7939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.383951 |
| 2 3 | 2 1 | 41 | | 0.551345 |
| 3 2 | 1 1 | 25 | | 0.383952 |
| 3 2 | 2 1 | 26 | | 0.551347 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007300 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007431 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007431 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007300 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011248 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016910 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.021664 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.014043 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.009784 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007430 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015617 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009257 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.008722 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.009766 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.012422 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.013896 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.012782 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.014412 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.014970 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019132 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.021585 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.024565 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.010476 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.017388 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.009776 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.011251 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007561 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009473 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013192 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.015995 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.007441 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.006862 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.010947 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.012015 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009016 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.009721 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.007275 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007572 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.009784 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007430 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015617 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007083 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.006817 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.009901 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.011758 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.027132 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.014969 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019132 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.024565 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.017388 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.011251 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009473 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.015995 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010326 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.027132 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015847 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.018326 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019518 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013919 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.012077 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.006982 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008105 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010517 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012527 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.007192 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008753 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009912 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007567 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.009152 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.009901 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.011758 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010326 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015847 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019518 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.012077 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009257 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.015639 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021794 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.028203 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.019981 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.013582 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011610 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.020573 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.006862 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.010947 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.012015 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.009016 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.009721 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.007275 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007572 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007083 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.006817 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.015639 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021794 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.028203 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.019981 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.013582 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011610 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.020573 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.008105 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012526 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011248 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016910 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.021664 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.014043 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.008722 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.009766 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.012422 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.013896 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.012782 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.014412 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.007192 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008753 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009912 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007567 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.009152 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018326 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.021585 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.006981 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.009776 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007561 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.013919 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.010476 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010517 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013192 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.007441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197086
Printed all double excitations greater than 0.006803
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= 0.408007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325499 8.857265
2 0.329368 8.962566
3 0.408003 11.102337
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 -106.878968466151321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3851 %
Double Excitation Contribution (+/-): 0.6213 % / 1.9937 %
||T1||/||T2|| : 6.1026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.570566 |
| 2 3 | 2 1 | 41 | | -0.354316 |
| 3 2 | 1 1 | 25 | | 0.570566 |
| 3 2 | 2 1 | 26 | | -0.354316 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007044 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007044 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007583 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007689 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007689 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007583 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007484 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007008 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009611 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015822 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023593 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.030148 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.020811 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.014229 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.011654 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021843 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007115 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007961 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.008331 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009418 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007192 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012195 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.010229 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.014623 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007473 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011584 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.007202 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006554 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007894 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009542 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009580 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010190 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.013944 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.015521 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013445 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.014736 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.006967 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007852 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008714 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009855 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008228 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009830 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.009861 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011698 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014229 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011654 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021843 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006582 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007748 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012114 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007192 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012195 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.014623 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011584 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.007202 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006554 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009542 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014284 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012114 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021202 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021976 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.026521 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014390 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017993 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010173 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.011831 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007643 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.009266 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014280 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017145 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006678 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006582 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007748 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007484 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014284 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021202 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.026521 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.017993 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008661 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013831 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.017186 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013062 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008629 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007822 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012532 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009580 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.010190 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013944 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.015521 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.013445 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.014736 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006967 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007852 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008714 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009855 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008228 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009830 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009861 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011698 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008661 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013831 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.017186 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.013062 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008629 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.007822 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012532 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007008 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009611 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.011831 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009266 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017145 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015823 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023593 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.030148 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.020811 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.007115 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007961 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008331 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009418 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006678 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021976 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010229 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010173 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007643 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014390 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007473 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014280 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.197368
Printed all double excitations greater than 0.006468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2605 %
Double Excitation Contribution (+/-): 0.6567 % / 2.0828 %
||T1||/||T2|| : 5.9584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.582685 |
| 2 3 | 2 1 | 41 | | -0.343938 |
| 3 2 | 1 1 | 25 | | -0.582685 |
| 3 2 | 2 1 | 26 | | 0.343938 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007219 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007219 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007779 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007779 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007779 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007779 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007663 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007175 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009817 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.016986 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024710 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.031188 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.021518 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014614 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.011975 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.022390 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006885 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007747 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008135 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009174 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007078 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.012077 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010451 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.014317 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007702 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011437 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006987 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007949 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009134 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009830 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010437 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.014288 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.015915 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013757 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015062 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007135 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008029 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008885 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.010059 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008418 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010048 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010054 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011930 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014614 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011975 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022390 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007511 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012875 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007078 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012077 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.014317 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011437 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006987 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009134 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.014714 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.012875 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021807 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.023083 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.027228 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015107 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.018438 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.010726 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.012083 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.007992 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.009444 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014868 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.017459 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007511 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007663 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014714 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021807 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.027228 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.018438 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009980 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014459 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.017293 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013083 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008509 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007725 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012260 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.009830 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.010437 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.014288 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.015915 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.013757 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.015062 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | -0.007135 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.008029 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.008885 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010059 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008418 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010048 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.010054 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.011930 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009980 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014459 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.017293 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013083 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008509 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007725 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012260 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007175 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009817 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.012083 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009444 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017459 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016986 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024710 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.031188 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.021518 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006885 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007747 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008135 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009174 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023083 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010451 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010726 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007992 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.015107 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007702 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014868 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197241
Printed all double excitations greater than 0.006621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1072 %
Double Excitation Contribution (+/-): 0.8041 % / 2.0887 %
||T1||/||T2|| : 5.7939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.383947 |
| 2 3 | 2 1 | 41 | | 0.551347 |
| 3 2 | 1 1 | 25 | | 0.383948 |
| 3 2 | 2 1 | 26 | | 0.551349 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007300 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007431 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007431 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007300 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011248 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016910 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.021664 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.014043 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.009784 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007430 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015617 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009257 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.008722 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.009766 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.012423 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.013896 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.012782 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.014412 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.014970 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019132 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.021585 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.024565 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.010476 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.017388 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.009776 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.011251 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007561 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009473 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013192 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.015995 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.007441 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.006862 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.010947 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.012014 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009016 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.009721 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.007275 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007572 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.009784 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007430 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015617 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007083 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.006817 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.009901 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.011758 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.027132 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.014970 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019132 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.024565 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.017388 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.011251 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009473 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.015995 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010326 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.027132 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015847 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.018326 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019517 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013919 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.012077 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.006981 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008105 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010517 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012526 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.007192 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008753 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009912 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007567 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.009152 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.009901 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.011758 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010326 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015847 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019517 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.012077 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009257 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.015639 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021794 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.028203 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.019981 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.013582 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011610 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.020573 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.006862 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.010947 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.012014 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.009016 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.009721 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.007275 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007572 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007083 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.006817 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.015639 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021794 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.028203 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.019981 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.013582 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011610 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.020573 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.008105 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012526 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011248 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016910 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.021664 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.014043 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.008722 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.009766 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.012423 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.013896 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.012782 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.014412 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.007192 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008753 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009912 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007567 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.009152 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018326 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.021585 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.006981 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.009776 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007561 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.013918 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.010476 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010517 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013192 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.007441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197086
Printed all double excitations greater than 0.006803
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= 0.329368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325468 8.856431
2 0.329373 8.962690
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.957599063244899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4544 %
Double Excitation Contribution (+/-): 0.6037 % / 1.9419 %
||T1||/||T2|| : 6.1873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.570848 |
| 2 3 | 2 1 | 41 | | -0.354353 |
| 3 2 | 1 1 | 25 | | 0.570848 |
| 3 2 | 2 1 | 26 | | -0.354353 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007039 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007039 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007572 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007680 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007680 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007572 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007438 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006981 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009610 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015391 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023071 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.029670 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.020504 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.014162 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.011583 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021807 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.006965 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007819 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.008218 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009312 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.006934 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011912 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.010012 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.014372 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007345 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011419 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.007160 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006507 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007873 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009523 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009300 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.009938 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.013622 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.015209 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013226 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.014533 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.006886 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007776 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008642 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009784 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008206 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009807 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.009852 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011688 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014162 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011583 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021807 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006571 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007736 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011736 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006934 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011912 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.014372 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011419 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.007160 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006507 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009523 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013788 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011736 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020618 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021459 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.025996 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014075 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017656 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010091 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.011756 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007570 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.009191 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014244 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017109 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006636 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006571 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007736 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007438 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013788 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020618 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.025996 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.017656 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008428 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013564 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.016944 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.012903 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008589 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007779 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012510 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009300 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009938 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013622 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.015209 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.013226 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.014533 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006886 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007776 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008642 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009784 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008206 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009807 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009852 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011688 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008428 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013564 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.016944 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.012903 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008589 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.007779 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012510 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006981 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009610 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.011756 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009191 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017109 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015391 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023071 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.029670 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.020504 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006965 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007819 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008218 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009312 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006636 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021459 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010012 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010091 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007570 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014075 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007345 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014244 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.197438
Printed all double excitations greater than 0.006382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3321 %
Double Excitation Contribution (+/-): 0.6377 % / 2.0303 %
||T1||/||T2|| : 6.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.583060 |
| 2 3 | 2 1 | 41 | | -0.343851 |
| 3 2 | 1 1 | 25 | | -0.583060 |
| 3 2 | 2 1 | 26 | | 0.343851 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007214 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007214 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007769 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007769 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007769 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007769 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007617 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007148 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009817 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.016597 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024203 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.030706 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.021209 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014545 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.011902 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.022354 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006732 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007600 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008017 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009062 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.006833 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011812 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010224 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.014072 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007571 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011277 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006943 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007921 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009112 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009540 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010176 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.013954 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.015591 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013530 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.014852 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007052 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007952 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008811 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009987 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008396 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010024 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010045 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011919 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014545 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011902 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022354 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007494 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012483 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006833 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011812 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.014072 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011277 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006943 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009112 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.014216 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.012483 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021219 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.022548 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.026698 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.014782 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.018096 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.010641 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.012007 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.007916 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.009367 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014832 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.017426 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007494 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007617 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014216 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021219 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.026698 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.018096 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009817 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014221 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.017055 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.012928 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008465 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007680 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012234 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.009540 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.010176 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.013954 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.015591 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.013530 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.014852 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | -0.007052 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.007952 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.008811 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.009987 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008396 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010024 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.010045 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.011919 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009817 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014221 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.017055 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012928 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008465 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007680 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012234 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007148 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009817 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.012007 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009367 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017426 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016597 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024203 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.030706 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.021209 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006732 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007600 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008017 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009062 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022548 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010224 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010641 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007916 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014782 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007571 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014832 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197314
Printed all double excitations greater than 0.006534
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.325468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325485 8.856887
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.961487241579263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4580 %
Double Excitation Contribution (+/-): 0.6028 % / 1.9393 %
||T1||/||T2|| : 6.1918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.570839 |
| 2 3 | 2 1 | 41 | | -0.354378 |
| 3 2 | 1 1 | 25 | | 0.570839 |
| 3 2 | 2 1 | 26 | | -0.354378 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007038 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007038 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007572 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007680 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007680 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007572 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007432 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006977 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009604 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015367 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023047 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.029644 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.020491 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.014158 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.011581 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021800 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.006960 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007813 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.008211 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009305 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.006929 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011900 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.010002 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.014361 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007336 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011410 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.007157 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006505 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007869 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009519 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009287 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.009924 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.013607 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.015190 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013214 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.014520 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.006882 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007772 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008635 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009777 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008202 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009802 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.009847 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011682 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014158 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011581 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021800 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006567 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007732 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011721 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006929 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011900 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.014361 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011410 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.007157 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006505 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009519 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013770 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011721 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020594 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021435 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.025968 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014064 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017644 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010087 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.011752 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007568 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.009189 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014238 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017103 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006631 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006567 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007732 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007432 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013770 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020594 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.025968 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.017644 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008418 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013553 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.016935 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.012896 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008588 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007777 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012506 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009287 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009924 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013607 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.015190 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.013214 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.014520 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006882 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007772 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008635 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009777 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008202 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009802 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009847 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011682 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008418 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013553 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.016935 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.012896 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008588 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.007777 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012506 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006977 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009604 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.011752 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009189 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017103 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015367 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023047 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.029644 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.020491 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006960 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007813 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008211 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009305 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006631 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021435 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010002 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010087 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007568 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014064 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007336 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014238 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.006378
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9671935330
Total MP2 energy: -107.2780378275
Total CC2 energy: -107.2819716074
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2328746 | 6.33684 | 51110.062 | 92.32 |
| ^1A1 | 2 | 0.2998356 | 8.15894 | 65806.310 | 92.85 |
| ^1A1 | 3 | 0.3065925 | 8.34281 | 67289.274 | 91.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2320641 | 6.31479 | 50932.186 | 96.90 |
| ^3A1 | 2 | 0.2940508 | 8.00153 | 64536.698 | 97.59 |
| ^3A1 | 3 | 0.2981243 | 8.11238 | 65430.728 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2330402 | 6.34135 | 51146.411 | 92.36 |
| ^1B1 | 2 | 0.3010625 | 8.19233 | 66075.574 | 92.40 |
| ^1B1 | 3 | 0.3155535 | 8.58665 | 69255.982 | 92.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2324124 | 6.32426 | 51008.622 | 97.26 |
| ^3B1 | 2 | 0.2999624 | 8.16239 | 65834.136 | 97.04 |
| ^3B1 | 3 | 0.3131821 | 8.52212 | 68735.520 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2330402 | 6.34135 | 51146.411 | 92.36 |
| ^1B2 | 2 | 0.3010625 | 8.19233 | 66075.574 | 92.40 |
| ^1B2 | 3 | 0.3155535 | 8.58665 | 69255.982 | 92.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2324124 | 6.32426 | 51008.622 | 97.26 |
| ^3B2 | 2 | 0.2999624 | 8.16239 | 65834.136 | 97.04 |
| ^3B2 | 3 | 0.3131821 | 8.52212 | 68735.520 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2998354 | 8.15894 | 65806.257 | 92.48 |
| ^1A2 | 2 | 0.3010852 | 8.19295 | 66080.568 | 92.73 |
| ^1A2 | 3 | 0.3764420 | 10.24351 | 82619.472 | 92.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2981266 | 8.11244 | 65431.232 | 97.44 |
| ^3A2 | 2 | 0.3007663 | 8.18427 | 66010.578 | 97.31 |
| ^3A2 | 3 | 0.3752734 | 10.21171 | 82362.988 | 97.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0490970283
2 ^1A1 -106.9821359954
3 ^1A1 -106.9753791130
1 ^3A1 -107.0499074904
2 ^3A1 -106.9879207713
3 ^3A1 -106.9838472698
1 ^1B1 -107.0489314094
2 ^1B1 -106.9809091391
3 ^1B1 -106.9664181328
1 ^3B1 -107.0495592235
2 ^3B1 -106.9820092100
3 ^3B1 -106.9687895331
1 ^1B2 -107.0489314094
2 ^1B2 -106.9809091391
3 ^1B2 -106.9664181328
1 ^3B2 -107.0495592235
2 ^3B2 -106.9820092100
3 ^3B2 -106.9687895331
1 ^1A2 -106.9821362371
2 ^1A2 -106.9808863813
3 ^1A2 -106.9055295906
1 ^3A2 -106.9838449759
2 ^3A2 -106.9812052788
3 ^3A2 -106.9066982176
Total SCF energy: -106.9671935330
Total RSTAR energy: -107.2819716074
Total CCSD energy: -107.2783036273
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2726354 | 7.41879 | 59836.552 | 95.40 |
| ^1A1 | 2 | 0.3285543 | 8.94042 | 72109.329 | 95.37 |
| ^1A1 | 3 | 0.3450991 | 9.39063 | 75740.505 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2707843 | 7.36842 | 59430.283 | 98.35 |
| ^3A1 | 2 | 0.3185255 | 8.66752 | 69908.258 | 98.65 |
| ^3A1 | 3 | 0.3249261 | 8.84169 | 71313.031 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2650718 | 7.21297 | 58176.545 | 95.21 |
| ^1B1 | 2 | 0.3380141 | 9.19783 | 74185.524 | 95.46 |
| ^1B1 | 3 | 0.3469428 | 9.44079 | 76145.134 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2623029 | 7.13762 | 57568.824 | 98.43 |
| ^3B1 | 2 | 0.3356340 | 9.13306 | 73663.137 | 98.45 |
| ^3B1 | 3 | 0.3433242 | 9.34233 | 75350.962 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2650718 | 7.21297 | 58176.545 | 95.21 |
| ^1B2 | 2 | 0.3380141 | 9.19783 | 74185.524 | 95.46 |
| ^1B2 | 3 | 0.3469428 | 9.44079 | 76145.134 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2623029 | 7.13762 | 57568.824 | 98.43 |
| ^3B2 | 2 | 0.3356340 | 9.13306 | 73663.137 | 98.45 |
| ^3B2 | 3 | 0.3433242 | 9.34233 | 75350.962 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3285535 | 8.94039 | 72109.152 | 95.19 |
| ^1A2 | 2 | 0.3298773 | 8.97642 | 72399.690 | 95.43 |
| ^1A2 | 3 | 0.4099834 | 11.15622 | 89980.950 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3249240 | 8.84163 | 71312.583 | 98.56 |
| ^3A2 | 2 | 0.3293643 | 8.96246 | 72287.102 | 98.48 |
| ^3A2 | 3 | 0.4083452 | 11.11164 | 89621.415 | 98.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0056682336
2 ^1A1 -106.9497493455
3 ^1A1 -106.9332044927
1 ^3A1 -107.0075193324
2 ^3A1 -106.9597781641
3 ^3A1 -106.9533775457
1 ^1B1 -107.0132317804
2 ^1B1 -106.9402895038
3 ^1B1 -106.9313608677
1 ^3B1 -107.0160007642
2 ^3B1 -106.9426696764
3 ^3B1 -106.9349793805
1 ^1B2 -107.0132317804
2 ^1B2 -106.9402895038
3 ^1B2 -106.9313608677
1 ^3B2 -107.0160007642
2 ^3B2 -106.9426696764
3 ^3B2 -106.9349793805
1 ^1A2 -106.9497501518
2 ^1A2 -106.9484263652
3 ^1A2 -106.8683202469
1 ^3A2 -106.9533795865
2 ^3A2 -106.9489393536
3 ^3A2 -106.8699584129
Total SCF energy: -106.9671935330
Total RSTAR energy: -107.2783036273
Total CC3 energy: -107.2869718584
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2686720 | 7.31094 | 58966.698 | 91.42 |
| ^1A1 | 2 | 0.3282935 | 8.93332 | 72052.087 | 92.40 |
| ^1A1 | 3 | 0.3422460 | 9.31299 | 75114.316 | 91.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2672693 | 7.27277 | 58658.828 | 96.57 |
| ^3A1 | 2 | 0.3200066 | 8.70782 | 70233.334 | 97.64 |
| ^3A1 | 3 | 0.3254833 | 8.85685 | 71435.324 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2633576 | 7.16632 | 57800.309 | 91.70 |
| ^1B1 | 2 | 0.3356815 | 9.13436 | 73673.564 | 91.78 |
| ^1B1 | 3 | 0.3467700 | 9.43609 | 76107.216 | 92.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2615228 | 7.11640 | 57397.630 | 97.09 |
| ^3B1 | 2 | 0.3338899 | 9.08561 | 73280.367 | 96.96 |
| ^3B1 | 3 | 0.3436519 | 9.35124 | 75422.878 | 97.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2633576 | 7.16632 | 57800.309 | 91.70 |
| ^1B2 | 2 | 0.3356815 | 9.13436 | 73673.564 | 91.78 |
| ^1B2 | 3 | 0.3467700 | 9.43609 | 76107.216 | 92.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2615228 | 7.11640 | 57397.630 | 97.09 |
| ^3B2 | 2 | 0.3338899 | 9.08561 | 73280.367 | 96.96 |
| ^3B2 | 3 | 0.3436519 | 9.35124 | 75422.878 | 97.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3282936 | 8.93332 | 72052.120 | 92.03 |
| ^1A2 | 2 | 0.3296955 | 8.97147 | 72359.798 | 92.25 |
| ^1A2 | 3 | 0.4093138 | 11.13800 | 89834.001 | 91.87 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3254846 | 8.85689 | 71435.616 | 97.46 |
| ^3A2 | 2 | 0.3293728 | 8.96269 | 72288.972 | 97.33 |
| ^3A2 | 3 | 0.4080034 | 11.10234 | 89546.393 | 97.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0182998116
2 ^1A1 -106.9586783908
3 ^1A1 -106.9447258515
1 ^3A1 -107.0197025694
2 ^3A1 -106.9669652396
3 ^3A1 -106.9614885705
1 ^1B1 -107.0236142685
2 ^1B1 -106.9512903993
3 ^1B1 -106.9402018641
1 ^3B1 -107.0254490128
2 ^3B1 -106.9530819347
3 ^3B1 -106.9433199360
1 ^1B2 -107.0236142685
2 ^1B2 -106.9512903993
3 ^1B2 -106.9402018641
1 ^3B2 -107.0254490128
2 ^3B2 -106.9530819347
3 ^3B2 -106.9433199360
1 ^1A2 -106.9586782399
2 ^1A2 -106.9572763581
3 ^1A2 -106.8776580312
1 ^3A2 -106.9614872416
2 ^3A2 -106.9575990632
3 ^3A2 -106.8789684662
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 14654.921 1473.825
Date and time (Linux) : Wed Oct 9 17:12:52 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 4 minutes 17 seconds
Total wall time used in DALTON: 24 minutes 34 seconds
Date and time (Linux) : Wed Oct 9 17:12:52 2019
Host name : nazare062.cluster
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